124202960
  -OEChem-03101714282D

 53 56  0     1  0  0  0  0  0999 V2000
    7.9821    2.8589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.1407    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3931    0.8593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271   -0.6407    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610   -0.1407    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7510   -0.6475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    1.1640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    2.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.6114    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.2389    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.6964    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
    9.6285    2.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4587   -0.7572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0664   -0.9465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1980    0.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    1.6034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.8342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.8342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.7516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -0.7547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.2626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.5667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.0554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.7740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.8593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.4793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.8593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.6859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.6828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.3832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.3986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.9724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.3572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2564   -0.6042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5725   -0.0709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.8589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    1.7141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    2.4486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    2.9274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  1  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  1  0  0  0
  8 13  1  0  0  0  0
  8 19  1  1  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  2  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 20  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
M  ISO  3  20  13  21  13  22  13
M  END
> <PUBCHEM_COMPOUND_CID>
124202960

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
589

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAQMIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(10S,13S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(10S,13S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(10S,13S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(10S,13S,17S)-17-ethanoyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(10S,13S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16?,17-,18?,19?,20+,21-/m1/s1/i8+1,12+1,15+1

> <PUBCHEM_IUPAC_INCHIKEY>
RJKFOVLPORLFTN-LLYMGNADSA-N

> <PUBCHEM_EXACT_MASS>
317.235

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30O2

> <PUBCHEM_MOLECULAR_WEIGHT>
317.446

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CCC2[C@@]1(CCC3C2CCC4=[13CH][13C](=O)[13CH2]C[C@]34C)C

> <PUBCHEM_CACTVS_TPSA>
34.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
317.235

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
3

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  11  3
4  15  5
5  12  3
6  10  3
7  18  5
8  19  5

$$$$
122228135
  -OEChem-03101714282D

 65 68  0     1  0  0  0  0  0999 V2000
    9.9229    0.0493    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9229   -1.6827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4229   -2.5488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9229    0.0493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.5493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.9507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.4507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    0.8540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -0.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.0493    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5431   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4229   -0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4229   -0.8167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9229   -1.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    1.2934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3091   -0.7079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.9959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.9928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8403   -1.0288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5306   -1.4273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0429   -0.8167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5429    0.0493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6129    0.5862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2329   -2.2197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 28  1  0  0  0  0
  2 23  2  0  0  0  0
  3 26  2  0  0  0  0
  4 30  1  0  0  0  0
  4 65  1  0  0  0  0
  5 30  2  0  0  0  0
 29  6  1  6  0  0  0
  6 63  1  0  0  0  0
  6 64  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  1  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 31  1  6  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 32  1  1  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 33  1  6  0  0  0
 11 16  1  0  0  0  0
 11 23  1  1  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  1  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 20  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  2  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 24  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 26  1  0  0  0  0
 25 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 29  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 29 30  1  0  0  0  0
 29 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
122228135

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
794

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OABAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAHgQQCAAADyzFwASCCABAAgiIAqDSCAAAAAAgABAACIGAAEgCABIgAQAAQAAAkAAoAQMIiMCPgAAAAAAAAACAAAQAACAAAUAACgAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-3-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl]sulfanyl]-2-amino-propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-3-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl]thio]-2-aminopropanoic acid

> <PUBCHEM_IUPAC_NAME>
(2R)-3-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl]sulfanyl]-2-aminopropanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-azanyl-3-[[(8S,9S,10R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl]sulfanyl]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-3-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl]thio]-2-amino-propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H35NO4S/c1-13(26)21-20(30-12-19(25)22(28)29)11-18-16-5-4-14-10-15(27)6-8-23(14,2)17(16)7-9-24(18,21)3/h10,16-21H,4-9,11-12,25H2,1-3H3,(H,28,29)/t16-,17+,18+,19+,20?,21+,23+,24+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GYFMCZBKPMGRKJ-XWFAVLBFSA-N

> <PUBCHEM_XLOGP3>
0.5

> <PUBCHEM_EXACT_MASS>
433.229

> <PUBCHEM_MOLECULAR_FORMULA>
C24H35NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
433.607

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1C(CC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)SCC(C(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1C(C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)SC[C@@H](C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
123

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
433.229

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  33  6
11  23  5
13  22  5
16  41  3
29  6  6
7  18  5
8  31  6
9  32  5

$$$$
118701117
  -OEChem-03101714282D

 71 74  0     1  0  0  0  0  0999 V2000
    8.0319    0.9901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423    1.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1931    2.2753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.2662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -1.2662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -1.7662    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610   -1.2662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    0.0385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271    0.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -1.7731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -1.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610   -0.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -2.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -3.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -1.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -0.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3340    0.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9204   -0.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2415    1.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4996    2.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5480    2.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8060    3.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8544    2.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124    3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -2.1114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0664   -2.0721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.8412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    0.7087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    0.7087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -2.1379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.8802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    0.3164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504   -0.3739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -1.1810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -3.3881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -2.6922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    0.7338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.3538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    0.7338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -3.8114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -3.8084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -0.7423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -0.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -0.7779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635   -0.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.7683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -1.1516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.8383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.9844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4182   -1.0323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2839   -1.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4226   -0.3052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9888    3.0192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2094    3.1862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0587    1.9501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8381    1.7830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2952    3.3822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5158    3.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3652    2.3131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1445    2.1460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5281    3.8244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6524    3.7800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6967    2.9044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
  1 26  1  0  0  0  0
  2 21  2  0  0  0  0
  3 24  2  0  0  0  0
  4 26  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  1  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 32  1  6  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 34  1  6  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  1  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 22  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 24  1  0  0  0  0
 23 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 28 29  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 29 30  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 30 31  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
118701117

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
797

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAAAAAAD0SAgAACCAAABACIAqDSCAIAAAAgAAAACAFAAEgAABIAAQQCAAAEgAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate

> <PUBCHEM_IUPAC_CAS_NAME>
hexanoic acid [(9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(9S,10R,13S,14S,17R)-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
hexanoic acid [(9S,10R,13S,14S,17R)-17-acetyl-3-keto-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H40O4/c1-5-6-7-8-24(30)31-27(18(2)28)16-13-23-21-10-9-19-17-20(29)11-14-25(19,3)22(21)12-15-26(23,27)4/h17,21-23H,5-16H2,1-4H3/t21?,22-,23-,25-,26-,27-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DOMWKUIIPQCAJU-RCWLABJLSA-N

> <PUBCHEM_XLOGP3>
5.7

> <PUBCHEM_EXACT_MASS>
428.293

> <PUBCHEM_MOLECULAR_FORMULA>
C27H40O4

> <PUBCHEM_MOLECULAR_WEIGHT>
428.613

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)C(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3C2CCC4=CC(=O)CC[C@]34C)C)C(=O)C

> <PUBCHEM_CACTVS_TPSA>
60.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
428.293

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
20

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  1  6
11  20  5
5  16  5
6  32  6
7  15  3
8  34  6

$$$$
102240778
  -OEChem-03101714282D

 78 81  0     1  0  0  0  0  0999 V2000
    6.3301   -2.2609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5172   -0.7614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5351   -5.8132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.2391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.2391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.7609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9282   -3.7609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0622   -4.2609    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1962   -3.7609    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2862   -4.2678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0622   -2.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.7609    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8744   -2.4562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8744   -4.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0782   -5.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4580   -3.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -5.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1802   -5.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3593   -3.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2939   -3.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1851   -1.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4114   -4.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2914   -1.9061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7703   -1.1716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0357   -0.6928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.6533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0747    0.1314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.8217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    2.3468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.6565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    3.1314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    3.8217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    3.8468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    3.1565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.8591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  6  0  0  0
  1 30  1  0  0  0  0
  2 25  2  0  0  0  0
  3 28  2  0  0  0  0
  4 30  2  0  0  0  0
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  8 71  1  0  0  0  0
  9 10  1  0  0  0  0
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  9 20  1  1  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 38  1  6  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 39  1  1  0  0  0
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 12 15  1  0  0  0  0
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 14 42  1  0  0  0  0
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 16 19  1  0  0  0  0
 16 25  1  1  0  0  0
 16 44  1  0  0  0  0
 17 19  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 22  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  2  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 26  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
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 25 29  1  0  0  0  0
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 27 28  1  0  0  0  0
 27 63  1  0  0  0  0
 29 64  1  0  0  0  0
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 29 66  1  0  0  0  0
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 31 32  1  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
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 32 69  1  0  0  0  0
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 34 35  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 35 36  1  0  0  0  0
 35 74  1  0  0  0  0
 35 75  1  0  0  0  0
 36 37  1  0  0  0  0
 36 76  1  0  0  0  0
 36 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102240778

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1000

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAHgAQCAAADxThgAYCCALABgCIAqHSGAAAAAAgAAAACIEIAEgAABIAgQAGQAAElgCIAQOvzPDPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[4-[[(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-4-oxo-butanoyl]amino]butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[4-[[(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-1,4-dioxobutyl]amino]butanoic acid

> <PUBCHEM_IUPAC_NAME>
4-[[4-[[(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-4-oxobutanoyl]amino]butanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[4-[[(8S,9S,10R,11R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-4-oxidanylidene-butanoyl]amino]butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[4-[[(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-4-keto-butanoyl]amino]butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H41NO7/c1-17(31)21-8-9-22-20-7-6-18-15-19(32)12-13-28(18,2)27(20)23(16-29(21,22)3)37-26(36)11-10-24(33)30-14-4-5-25(34)35/h15,20-23,27H,4-14,16H2,1-3H3,(H,30,33)(H,34,35)/t20-,21+,22-,23+,27+,28-,29+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AELYDHBKJVJWST-VOHTYTOYSA-N

> <PUBCHEM_XLOGP3>
2

> <PUBCHEM_EXACT_MASS>
515.288

> <PUBCHEM_MOLECULAR_FORMULA>
C29H41NO7

> <PUBCHEM_MOLECULAR_WEIGHT>
515.647

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)OC(=O)CCC(=O)NCCCC(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)OC(=O)CCC(=O)NCCCC(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
515.288

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
180

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  1  6
10  38  6
11  39  5
12  40  6
13  24  5
16  25  5
9  20  5

$$$$
102240777
  -OEChem-03101714282D

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    4.3426    3.5364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    4.2267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    5.4541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  6  0  0  0
  1 30  1  0  0  0  0
  2 25  2  0  0  0  0
  3 28  2  0  0  0  0
  4 30  2  0  0  0  0
  5 33  2  0  0  0  0
  6 36  1  0  0  0  0
  6 75  1  0  0  0  0
  7 36  2  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 70  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 20  1  1  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 37  1  6  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 38  1  1  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 39  1  6  0  0  0
 13 21  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  1  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 19  1  0  0  0  0
 16 25  1  1  0  0  0
 16 43  1  0  0  0  0
 17 19  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 22  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  2  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 26  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 29  1  0  0  0  0
 26 28  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 27 28  1  0  0  0  0
 27 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
 32 33  1  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 34 35  1  0  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
 35 36  1  0  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102240777

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
986

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAHgAQCAAADxThgAYCCALABgCIAqHSGAAAAAAgAAAACIEIAEgAABoAgQAGQAAGlgCIAQOvzPDPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[[4-[[(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-4-oxo-butanoyl]amino]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[4-[[(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-1,4-dioxobutyl]amino]propanoic acid

> <PUBCHEM_IUPAC_NAME>
3-[[4-[[(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-4-oxobutanoyl]amino]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[[4-[[(8S,9S,10R,11R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-4-oxidanylidene-butanoyl]amino]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[[4-[[(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-4-keto-butanoyl]amino]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H39NO7/c1-16(30)20-6-7-21-19-5-4-17-14-18(31)10-12-27(17,2)26(19)22(15-28(20,21)3)36-25(35)9-8-23(32)29-13-11-24(33)34/h14,19-22,26H,4-13,15H2,1-3H3,(H,29,32)(H,33,34)/t19-,20+,21-,22+,26+,27-,28+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CQDGWWHXQFYRKD-OUCXWGETSA-N

> <PUBCHEM_XLOGP3>
1.6

> <PUBCHEM_EXACT_MASS>
501.273

> <PUBCHEM_MOLECULAR_FORMULA>
C28H39NO7

> <PUBCHEM_MOLECULAR_WEIGHT>
501.62

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)OC(=O)CCC(=O)NCCC(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)OC(=O)CCC(=O)NCCC(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
501.273

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
180

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  1  6
10  37  6
11  38  5
12  39  6
13  24  5
16  25  5
9  20  5

$$$$
102240776
  -OEChem-03101714282D

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    4.8101    3.4767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 13  1  1  6  0  0  0
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  2 23  2  0  0  0  0
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 10 13  1  0  0  0  0
 10 40  1  6  0  0  0
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 11 21  1  0  0  0  0
 11 22  1  1  0  0  0
 12 13  1  0  0  0  0
 12 41  1  0  0  0  0
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 13 43  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  1  0  0  0
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 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 20  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  2  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 24  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 26  1  0  0  0  0
 25 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 30 31  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 31 32  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 32 33  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 33 34  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
 34 35  1  0  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
 35 36  1  0  0  0  0
 35 79  1  0  0  0  0
 35 80  1  0  0  0  0
 36 37  1  0  0  0  0
 36 81  1  0  0  0  0
 36 82  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102240776

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
936

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICCAAABgCIAqDSCAAAAAAgAAAACAEAAEgAABIAAQACQAAEgAAIAQOIzPDPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
10-[[(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-10-oxo-decanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
10-[[(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-10-oxodecanoic acid

> <PUBCHEM_IUPAC_NAME>
10-[[(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-10-oxodecanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
10-[[(8S,9S,10R,11R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-10-oxidanylidene-decanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
10-[[(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-10-keto-capric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H46O6/c1-20(32)24-14-15-25-23-13-12-21-18-22(33)16-17-30(21,2)29(23)26(19-31(24,25)3)37-28(36)11-9-7-5-4-6-8-10-27(34)35/h18,23-26,29H,4-17,19H2,1-3H3,(H,34,35)/t23-,24+,25-,26+,29+,30-,31+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MPNHBTOBJHBSLR-DVWFBHISSA-N

> <PUBCHEM_XLOGP3>
5.2

> <PUBCHEM_EXACT_MASS>
514.329

> <PUBCHEM_MOLECULAR_FORMULA>
C31H46O6

> <PUBCHEM_MOLECULAR_WEIGHT>
514.703

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)OC(=O)CCCCCCCCC(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)OC(=O)CCCCCCCCC(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
97.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
514.329

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
60

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  1  6
10  40  6
11  22  5
14  23  5
7  18  5
8  38  6
9  39  5

$$$$
102240775
  -OEChem-03101714282D

 71 74  0     1  0  0  0  0  0999 V2000
    5.4641   -1.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6512    0.3936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -4.6582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.3941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.6059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0622   -2.6059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1962   -3.1059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3301   -2.6059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4201   -3.1128    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1962   -1.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0084   -1.3012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0084   -2.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2122   -4.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920   -2.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4121   -4.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3142   -4.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4933   -2.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4278   -2.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3191   -0.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5454   -3.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4767   -4.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5370   -4.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2976   -0.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1521   -3.4511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9355   -3.5252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0662   -2.1809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.6310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.6310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.9159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6209   -1.2050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7574   -3.4776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5458   -3.2199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4302   -4.7278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8214   -4.0319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0529   -2.5206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0529   -1.6912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822   -0.6059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422   -0.6059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9169   -5.1512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7151   -5.1481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9015   -2.0820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1034   -2.0666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0478   -2.1176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4326   -1.4928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8078   -2.1080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3408   -2.4913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9338   -3.1780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4791   -5.3241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4254   -0.7511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9042   -0.0166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1697    0.4622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.5017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.1885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.2864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.9767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    2.0018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.3115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    2.7864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    3.4767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    4.7041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
  1 28  1  0  0  0  0
  2 23  2  0  0  0  0
  3 26  2  0  0  0  0
  4 28  2  0  0  0  0
  5 33  1  0  0  0  0
  5 71  1  0  0  0  0
  6 33  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  1  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 34  1  6  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 35  1  1  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 36  1  6  0  0  0
 11 18  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  1  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  1  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 20  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 20  1  0  0  0  0
 18 25  2  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 24  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 26  1  0  0  0  0
 25 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 30 31  1  0  0  0  0
 30 65  1  0  0  0  0
 30 66  1  0  0  0  0
 31 32  1  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 32 33  1  0  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102240775

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
874

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICCAAABgCIAqDSCAAAAAAgAAAACAEAAEgAABIAAQACQAAEgAAIAQOIzPDPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[[(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-6-oxo-hexanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
6-[[(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-6-oxohexanoic acid

> <PUBCHEM_IUPAC_NAME>
6-[[(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-6-oxohexanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[[(8S,9S,10R,11R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-6-oxidanylidene-hexanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[[(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-6-keto-hexanoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H38O6/c1-16(28)20-10-11-21-19-9-8-17-14-18(29)12-13-26(17,2)25(19)22(15-27(20,21)3)33-24(32)7-5-4-6-23(30)31/h14,19-22,25H,4-13,15H2,1-3H3,(H,30,31)/t19-,20+,21-,22+,25+,26-,27+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AIBVJHRPIAOJQS-HNIJCHCESA-N

> <PUBCHEM_XLOGP3>
3.1

> <PUBCHEM_EXACT_MASS>
458.267

> <PUBCHEM_MOLECULAR_FORMULA>
C27H38O6

> <PUBCHEM_MOLECULAR_WEIGHT>
458.595

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)OC(=O)CCCCC(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)OC(=O)CCCCC(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
97.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
458.267

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
60

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  1  6
10  36  6
11  22  5
14  23  5
7  19  5
8  34  6
9  35  5

$$$$
102240774
  -OEChem-03101714282D

 68 71  0     1  0  0  0  0  0999 V2000
    4.7950   -0.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    0.7386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.3132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.7391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1969    3.7391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9290    3.7391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -1.2609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931   -2.2609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -2.7609    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -2.2609    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -2.7678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610   -1.2609    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393   -0.9562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -2.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -3.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -1.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -3.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -4.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -2.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -1.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500   -0.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -2.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -4.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    0.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9290    0.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9290    1.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0630    2.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0630    3.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -3.1061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0460   -4.8031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -1.7370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1388   -1.7630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -2.1463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -2.8330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -4.9791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563   -0.4061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    0.3284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    0.8072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3184    0.8467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7169    0.1565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 13  1  1  6  0  0  0
  1 28  1  0  0  0  0
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 10 35  1  6  0  0  0
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 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
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 14 23  1  1  0  0  0
 14 39  1  0  0  0  0
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 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 20  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 20  1  0  0  0  0
 18 25  2  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
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 21 24  1  0  0  0  0
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 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 27  1  0  0  0  0
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 25 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
 30 31  1  0  0  0  0
 30 64  1  0  0  0  0
 30 65  1  0  0  0  0
 31 32  1  0  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102240774

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
858

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICCAAABgCIAqDSCAAAAAAgAAAACAEAAEgAABIAAQACQAAEgAAIAQOI7vjPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[[(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-5-oxo-pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
5-[[(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-5-oxopentanoic acid

> <PUBCHEM_IUPAC_NAME>
5-[[(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-5-oxopentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[[(8S,9S,10R,11R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-5-oxidanylidene-pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[[(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-5-keto-valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H36O6/c1-15(27)19-9-10-20-18-8-7-16-13-17(28)11-12-25(16,2)24(18)21(14-26(19,20)3)32-23(31)6-4-5-22(29)30/h13,18-21,24H,4-12,14H2,1-3H3,(H,29,30)/t18-,19+,20-,21+,24+,25-,26+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QHMCYBQMVFFEFR-NRGYYICDSA-N

> <PUBCHEM_XLOGP3>
2.7

> <PUBCHEM_EXACT_MASS>
444.251

> <PUBCHEM_MOLECULAR_FORMULA>
C26H36O6

> <PUBCHEM_MOLECULAR_WEIGHT>
444.568

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)OC(=O)CCCC(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)OC(=O)CCCC(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
97.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
444.251

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
60

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  1  6
10  35  6
11  22  5
14  23  5
7  19  5
8  33  6
9  34  5

$$$$
101997596
  -OEChem-03101714282D

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 22 23  1  0  0  0  0
 22 28  2  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 27  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 30  1  0  0  0  0
 27 29  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 28 29  1  0  0  0  0
 28 65  1  0  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 33 34  1  0  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
 35 36  1  0  0  0  0
 35 74  1  0  0  0  0
 35 75  1  0  0  0  0
 36 37  1  0  0  0  0
 36 76  1  0  0  0  0
 36 77  1  0  0  0  0
 37 38  2  0  0  0  0
 38 79  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101997596

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1050

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAAAgAAAAAAAAAAAAAAAeIAAAAwYIAAAAAAAGDBgAAAHgAwAAAADxzhlgYvmBbJlACoA7X3fAAAgC2xEqABWYE4cEiAaBJAyQEWAAAMlgLIQSOvzPDPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] 4-[2-(2-iodo-1H-imidazol-5-yl)ethylamino]-4-oxo-butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-(2-iodo-1H-imidazol-5-yl)ethylamino]-4-oxobutanoic acid [(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] 4-[2-(2-iodo-1H-imidazol-5-yl)ethylamino]-4-oxobutanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8S,9S,10R,11R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] 4-[2-(2-iodanyl-1H-imidazol-5-yl)ethylamino]-4-oxidanylidene-butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[2-(2-iodo-1H-imidazol-5-yl)ethylamino]-4-keto-butyric acid [(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H40IN3O5/c1-17(35)22-6-7-23-21-5-4-18-14-20(36)10-12-29(18,2)27(21)24(15-30(22,23)3)39-26(38)9-8-25(37)32-13-11-19-16-33-28(31)34-19/h14,16,21-24,27H,4-13,15H2,1-3H3,(H,32,37)(H,33,34)/t21-,22+,23-,24+,27+,29-,30+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JJFJUMFHPCDIQC-SXRQAROUSA-N

> <PUBCHEM_XLOGP3>
2.9

> <PUBCHEM_EXACT_MASS>
649.201

> <PUBCHEM_MOLECULAR_FORMULA>
C30H40IN3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
649.57

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)OC(=O)CCC(=O)NCCC5=CN=C(N5)I)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)OC(=O)CCC(=O)NCCC5=CN=C(N5)I)C

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
649.201

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
180

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  21  5
11  40  6
12  41  5
13  42  6
14  25  5
17  26  5
16  2  6
37  38  8
8  37  8
8  39  8
9  38  8
9  39  8

$$$$
101989738
  -OEChem-03101714282D

 78 82  0     1  0  0  0  0  0999 V2000
    3.7320    2.0491    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6512   -0.4514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -5.5033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.4509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0622   -3.4509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1962   -3.9509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3301   -3.4509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4201   -3.9578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1962   -1.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.4509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0084   -2.1462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0084   -3.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2122   -4.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920   -2.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4121   -4.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3142   -5.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4933   -3.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4278   -2.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3191   -1.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5454   -3.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4767   -5.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5370   -5.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2976   -0.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1521   -4.2961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9355   -4.3702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0662   -3.0259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -1.4760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -1.4760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.8309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6209   -2.0500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7574   -4.3226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5458   -4.0649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4302   -5.5728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8214   -4.8769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0529   -3.3656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0529   -2.5362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822   -1.4509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.8309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422   -1.4509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9169   -5.9962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7151   -5.9931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9015   -2.9270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1034   -2.9116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0478   -2.9626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4326   -2.3378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8078   -2.9530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3408   -3.3363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9338   -4.0230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4791   -6.1691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4254   -1.5961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9042   -0.8616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1697   -0.3828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.3433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -1.0335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.4414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.1317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    2.6568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.9665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.7391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.7391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    5.3591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    5.3591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.1691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
 13  2  1  1  0  0  0
  2 28  1  0  0  0  0
  3 23  2  0  0  0  0
  4 26  2  0  0  0  0
  5 28  2  0  0  0  0
  6 31  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  1  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 39  1  6  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 40  1  1  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 41  1  6  0  0  0
 11 19  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  1  0  0  0
 12 13  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  1  0  0  0
 14 45  1  0  0  0  0
 15 17  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 20  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  2  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 24  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 26  1  0  0  0  0
 25 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 30 31  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 32 33  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 74  1  0  0  0  0
 35 37  2  0  0  0  0
 35 75  1  0  0  0  0
 36 38  2  0  0  0  0
 36 76  1  0  0  0  0
 37 38  1  0  0  0  0
 37 77  1  0  0  0  0
 38 78  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101989738

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
996

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OABAAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGDBAAAAGgQAAAAADxSk2AKyCIAABAiIAqDSCAACAAAgABAIiAEAAMgIIDKgERCCIAAkgAAoiQeLzPDPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8S,9S,10R,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] 4-benzylsulfanyl-4-oxo-butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-oxo-4-(phenylmethylthio)butanoic acid [(8S,9S,10R,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(8S,9S,10R,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] 4-benzylsulfanyl-4-oxobutanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8S,9S,10R,11S,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] 4-oxidanylidene-4-(phenylmethylsulfanyl)butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(benzylthio)-4-keto-butyric acid [(8S,9S,10R,11S,13S,14S,17S)-17-acetyl-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H40O5S/c1-20(33)25-11-12-26-24-10-9-22-17-23(34)15-16-31(22,2)30(24)27(18-32(25,26)3)37-28(35)13-14-29(36)38-19-21-7-5-4-6-8-21/h4-8,17,24-27,30H,9-16,18-19H2,1-3H3/t24-,25+,26-,27-,30+,31-,32+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IHCXJVUFFATIDZ-OVNZMADNSA-N

> <PUBCHEM_XLOGP3>
4.7

> <PUBCHEM_EXACT_MASS>
536.26

> <PUBCHEM_MOLECULAR_FORMULA>
C32H40O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
536.727

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)OC(=O)CCC(=O)SCC5=CC=CC=C5)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)OC(=O)CCC(=O)SCC5=CC=CC=C5)C

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
536.26

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
60

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  41  6
11  22  5
14  23  5
13  2  5
33  34  8
33  35  8
34  36  8
35  37  8
36  38  8
37  38  8
7  18  5
8  39  6
9  40  5

$$$$
101649966
  -OEChem-03101714282D

 69 74  0     1  0  0  0  0  0999 V2000
   11.2602   -4.1914    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0594    0.2414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4073   -1.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7828    1.9298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3399    1.0151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4739    0.5151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6079    1.0151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0770    0.3481    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6079    2.0151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6831   -0.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6718   -0.5597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3399    2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4739    2.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7140    2.5498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7140    0.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2060    1.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079    2.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079    0.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8865    0.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2632   -0.7256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7390    3.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5838    3.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079    4.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    2.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7997    0.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2415   -0.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7624   -1.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    3.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2617   -2.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7624   -1.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7609   -3.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2617   -2.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7609   -3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    0.0146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6144    0.1652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3440    1.5901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666   -0.5227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6840   -1.0767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3271   -1.3367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9505    1.9075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5520    2.5978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724    2.9901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0754    2.9901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3203    0.0015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1185    0.0107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5160    0.9782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7429    1.8251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8960    2.0521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970    1.1004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5988    0.4106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3473    3.5143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9615    4.2132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8896    2.5038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1231    3.3490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2780    3.5824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125    4.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4142    4.6704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    2.2591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5470   -0.0386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3659    0.2749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0523    1.0938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3699   -1.1251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8480   -0.3901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1131    0.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6417   -2.4571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0729   -1.0562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4504   -3.8608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8817   -2.4599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3 12  1  0  0  0  0
  3 21  1  0  0  0  0
  4 20  2  0  0  0  0
  5 29  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  1  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 35  1  6  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 36  1  1  0  0  0
  9 12  1  0  0  0  0
  9 20  1  1  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 37  1  6  0  0  0
 11 12  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  1  0  0  0
 13 14  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 18  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  1  0  0  0
 16 19  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  2  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 26  1  0  0  0  0
 21 27  1  1  0  0  0
 21 28  1  0  0  0  0
 22 24  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 29  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 29  1  0  0  0  0
 25 59  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 66  1  0  0  0  0
 31 33  2  0  0  0  0
 31 67  1  0  0  0  0
 32 34  2  0  0  0  0
 32 68  1  0  0  0  0
 33 34  1  0  0  0  0
 33 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101649966

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
936

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OQAAAAAAAAAAAAAAAAAAAaIAAAAwYMEAAAASAGDBAAAAGwAAAAAAD1SgmAoyCIAABACIAqBSAAICAAAgAAAIiAFACMgZJjaAMRyiMAAk4AEOqQeI6PyPgAAAAAAAAACAAAQAACAAAYAADCAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H35FO4/c1-17(31)29-25(33-28(4,34-29)18-5-8-20(30)9-6-18)16-24-22-10-7-19-15-21(32)11-13-26(19,2)23(22)12-14-27(24,29)3/h5-6,8-9,15,22-25H,7,10-14,16H2,1-4H3/t22-,23+,24+,25-,26+,27+,28-,29-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WHTJHHOTBPTECP-FVCOMRFXSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
466.252

> <PUBCHEM_MOLECULAR_FORMULA>
C29H35FO4

> <PUBCHEM_MOLECULAR_WEIGHT>
466.593

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C12C(CC3C1(CCC4C3CCC5=CC(=O)CCC45C)C)OC(O2)(C)C6=CC=C(C=C6)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C)O[C@@](O2)(C)C6=CC=C(C=C6)F

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
466.252

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  37  6
12  40  5
15  23  5
21  27  5
28  30  8
28  31  8
30  32  8
31  33  8
32  34  8
33  34  8
6  17  5
7  35  6
8  36  5
9  20  5

$$$$
101642210
  -OEChem-03101714282D

 76 79  0     1  0  0  0  0  0999 V2000
    7.3887   -2.8488    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    6.5207   -2.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1681    2.4343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5003    3.1786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -1.3352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2649    0.7172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2649    1.7172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3989    0.2172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5328    0.7172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6228    0.2103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2111    2.0219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3989    2.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5328    1.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4149   -0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2649    2.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6960    0.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6305    1.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5218    2.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7481    0.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6794   -1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7398   -0.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    3.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2566   -3.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8920   -3.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8853   -1.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1466    2.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548   -0.1281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1382   -0.2022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2690    1.1422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7736    2.4612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974    2.6921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0003    2.6921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3208    2.2998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9222    1.6095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9601   -0.1545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7485    0.1032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6330   -1.4048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0241   -0.7089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2556    0.8024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2556    1.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0556   -1.6590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8849    2.7172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2649    3.3372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6449    2.7172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042    1.2410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3061    1.2564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2505    1.2055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6353    1.8303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0106    1.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5436    0.8317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1365    0.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6818   -2.0010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3154    4.1308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4399    4.1782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3925    3.3026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9487   -3.8835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7948   -3.6534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5646   -2.8073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3539   -3.4088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5841   -4.2548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4302   -4.0246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4235   -2.2887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1933   -1.4427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3472   -1.6729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2745    2.0339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7533    2.7684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0188    3.2472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -2.2937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -3.1398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
 18  2  1  1  0  0  0
  3  5  1  0  0  0  0
  3 31  1  0  0  0  0
  4  6  1  0  0  0  0
  4 32  1  0  0  0  0
  5 23  2  0  0  0  0
  6 26  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 33  1  6  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  1  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 34  1  1  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 35  1  6  0  0  0
 11 19  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  1  0  0  0
 12 17  1  0  0  0  0
 12 23  1  1  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 18 47  1  0  0  0  0
 19 25  2  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 24  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 26  1  0  0  0  0
 25 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101642210

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
816

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAgAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAHhAEAEAADxyhgAJCAAAQAAGgAyBiAAAAAAAgAAAACAAwABgABAIAAQAAEAAEgAAIAAOAwPAPgAAAAAAAAADAAAYAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z,6R,8S,9S,10R,13S,14S,17S)-N-methoxy-17-[(Z)-N-methoxy-C-methyl-carbonimidoyl]-10,13-dimethyl-6-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine

> <PUBCHEM_IUPAC_CAS_NAME>
(Z,6R,8S,9S,10R,13S,14S,17S)-N-methoxy-17-[(1Z)-1-methoxyiminoethyl]-10,13-dimethyl-6-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine

> <PUBCHEM_IUPAC_NAME>
(Z,6R,8S,9S,10R,13S,14S,17S)-N-methoxy-17-[(Z)-N-methoxy-C-methylcarbonimidoyl]-10,13-dimethyl-6-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z,6R,8S,9S,10R,13S,14S,17S)-N-methoxy-17-[(Z)-N-methoxy-C-methyl-carbonimidoyl]-10,13-dimethyl-6-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-1-[(3Z,6R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-methyloximino-6-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylidene-methoxy-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H44N2O3Si/c1-17(27-29-4)20-9-10-21-19-16-24(31-32(6,7)8)23-15-18(28-30-5)11-13-26(23,3)22(19)12-14-25(20,21)2/h15,19-22,24H,9-14,16H2,1-8H3/b27-17-,28-18-/t19-,20+,21-,22-,24+,25+,26+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KSJDSPOSKCPKOH-QUFHKWFVSA-N

> <PUBCHEM_EXACT_MASS>
460.312

> <PUBCHEM_MOLECULAR_FORMULA>
C26H44N2O3Si

> <PUBCHEM_MOLECULAR_WEIGHT>
460.734

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=NOC)C1CCC2C1(CCC3C2CC(C4=CC(=NOC)CCC34C)O[Si](C)(C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=N/OC)/[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4=C/C(=N\OC)/CC[C@]34C)O[Si](C)(C)C)C

> <PUBCHEM_CACTVS_TPSA>
52.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
460.312

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  35  6
11  22  5
12  23  5
18  2  5
7  33  6
8  20  5
9  34  5

$$$$
101642209
  -OEChem-03101714282D

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    2.8680   -2.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8718   -1.3352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -2.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1382   -0.2022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2690    1.1422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7736    2.4612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974    2.6921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0003    2.6921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3208    2.2998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9222    1.6095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9601   -0.1545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7485    0.1032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6330   -1.4048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0241   -0.7089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2556    0.8024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2556    1.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0556   -1.6590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6449    2.7172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042    1.2410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3061    1.2564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2505    1.2055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6353    1.8303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0106    1.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5436    0.8317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1365    0.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6818   -2.0010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3154    4.1308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4399    4.1782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3925    3.3026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9487   -3.8835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7948   -3.6534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5646   -2.8073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3539   -3.4088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5841   -4.2548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1933   -1.4427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 18  2  1  6  0  0  0
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 12 23  1  1  0  0  0
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 13 14  1  0  0  0  0
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 15 42  1  0  0  0  0
 16 18  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 18 47  1  0  0  0  0
 19 25  2  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 24  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 26  1  0  0  0  0
 25 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101642209

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
816

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAgAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAHhAEAEAADxyhgAJCAAAQAAGgAyBiAAAAAAAgAAAACAAwABgABAIAAQAAEAAEgAAIAAOAwPAPgAAAAAAAAADAAAYAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z,6S,8S,9S,10R,13S,14S,17S)-N-methoxy-17-[(Z)-N-methoxy-C-methyl-carbonimidoyl]-10,13-dimethyl-6-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine

> <PUBCHEM_IUPAC_CAS_NAME>
(Z,6S,8S,9S,10R,13S,14S,17S)-N-methoxy-17-[(1Z)-1-methoxyiminoethyl]-10,13-dimethyl-6-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine

> <PUBCHEM_IUPAC_NAME>
(Z,6S,8S,9S,10R,13S,14S,17S)-N-methoxy-17-[(Z)-N-methoxy-C-methylcarbonimidoyl]-10,13-dimethyl-6-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z,6S,8S,9S,10R,13S,14S,17S)-N-methoxy-17-[(Z)-N-methoxy-C-methyl-carbonimidoyl]-10,13-dimethyl-6-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-1-[(3Z,6S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-methyloximino-6-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylidene-methoxy-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H44N2O3Si/c1-17(27-29-4)20-9-10-21-19-16-24(31-32(6,7)8)23-15-18(28-30-5)11-13-26(23,3)22(19)12-14-25(20,21)2/h15,19-22,24H,9-14,16H2,1-8H3/b27-17-,28-18-/t19-,20+,21-,22-,24-,25+,26+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KSJDSPOSKCPKOH-SMTCRPOQSA-N

> <PUBCHEM_EXACT_MASS>
460.312

> <PUBCHEM_MOLECULAR_FORMULA>
C26H44N2O3Si

> <PUBCHEM_MOLECULAR_WEIGHT>
460.734

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=NOC)C1CCC2C1(CCC3C2CC(C4=CC(=NOC)CCC34C)O[Si](C)(C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=N/OC)/[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H](C4=C/C(=N\OC)/CC[C@]34C)O[Si](C)(C)C)C

> <PUBCHEM_CACTVS_TPSA>
52.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
460.312

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  35  6
11  22  5
12  23  5
18  2  6
7  33  6
8  20  5
9  34  5

$$$$
101618081
  -OEChem-03101714282D

 63 66  0     1  0  0  0  0  0999 V2000
   11.1681    1.9919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.7776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5003    2.7362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -1.7776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2649    0.2747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2649    1.2747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3989   -0.2253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5328    0.2747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6228   -0.2321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2111    1.5794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3989    1.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5328    1.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2111   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7947    0.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4149   -1.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6148   -1.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2649    2.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169   -1.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6960    0.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6305    0.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5218    2.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7481   -0.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6794   -1.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7398   -1.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    3.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1466    2.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548   -0.5705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1382   -0.6446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2690    0.6997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7736    2.0188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974    2.2497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0003    2.2497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3208    1.8573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9222    1.1670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9601   -0.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7485   -0.3392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2556    0.3600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2556    1.1894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6330   -1.8472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0241   -1.1513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8849    2.2747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2649    2.8947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6449    2.2747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1196   -2.2705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9178   -2.2674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042    0.7986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3061    0.8140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2505    0.7631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6353    1.3878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0106    0.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5436    0.3893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1365   -0.2974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6818   -2.4434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3154    3.6883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4399    3.7357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3925    2.8602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2745    1.5914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7533    2.3260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0188    2.8048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -2.7361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -3.5822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -3.8124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 26  1  0  0  0  0
  2  4  1  0  0  0  0
  2 27  1  0  0  0  0
  3 21  2  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 28  1  6  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  1  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 29  1  1  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  6  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  1  0  0  0
 10 14  1  0  0  0  0
 10 21  1  1  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 18  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 23  2  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 22  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 24  1  0  0  0  0
 23 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101618081

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
682

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAHgAEAAAADwiBAAICAAAQAACgAyBiAAAAAAAgAAAACAAwABgAAAIAAQAAAAAAgAAIAAMAgMAPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z,8S,9S,10R,13S,14S,17S)-N-methoxy-17-[(Z)-N-methoxy-C-methyl-carbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine

> <PUBCHEM_IUPAC_CAS_NAME>
(Z,8S,9S,10R,13S,14S,17S)-N-methoxy-17-[(1Z)-1-methoxyiminoethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine

> <PUBCHEM_IUPAC_NAME>
(Z,8S,9S,10R,13S,14S,17S)-N-methoxy-17-[(Z)-N-methoxy-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z,8S,9S,10R,13S,14S,17S)-N-methoxy-17-[(Z)-N-methoxy-C-methyl-carbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-1-[(3Z,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-methyloximino-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylidene-methoxy-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H36N2O2/c1-15(24-26-4)19-8-9-20-18-7-6-16-14-17(25-27-5)10-12-22(16,2)21(18)11-13-23(19,20)3/h14,18-21H,6-13H2,1-5H3/b24-15-,25-17-/t18-,19+,20-,21-,22-,23+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WCBFSBXYZBTGBQ-NASURNNVSA-N

> <PUBCHEM_XLOGP3>
5

> <PUBCHEM_EXACT_MASS>
372.278

> <PUBCHEM_MOLECULAR_FORMULA>
C23H36N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
372.553

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=NOC)C1CCC2C1(CCC3C2CCC4=CC(=NOC)CCC34C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=N/OC)/[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C/C(=N\OC)/CC[C@]34C)C

> <PUBCHEM_CACTVS_TPSA>
43.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
372.278

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  21  5
5  28  6
6  17  5
7  29  5
8  30  6
9  20  5

$$$$
101607333
  -OEChem-03101714282D

 85 88  0     1  0  0  0  0  0999 V2000
   12.9040    3.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -1.5293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2362    3.9845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077   -0.5293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5289    2.9083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -3.5226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0008    1.5230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0008    2.5230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1348    1.0230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2687    1.5230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3587    1.0162    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9470    2.8278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1348    3.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2687    2.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9470    1.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5306    2.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1508   -0.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0008    3.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3507   -0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2528   -0.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    1.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3664    2.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2577    3.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4840    1.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4153   -0.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4756   -0.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5898    4.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8825    3.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -2.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5504    2.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1967    2.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8395    3.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -4.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0907    0.6778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8741    0.6037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0048    1.9480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5595    2.9240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5333    3.4980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7362    3.4980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0567    3.1056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6582    2.4154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6960    0.6514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4844    0.9091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9915    1.6083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9915    2.4378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3688   -0.5989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7600    0.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
101607333

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
835

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAHgAEAAAADwjhgAYCAAMQAACgAyBiAAAAAAAgAAAACAA4ABgCAAIAAQAAAAAAgAAYAAMAgMAPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(Z)-[(8S,9S,10R,13S,14S,17S)-17-[(Z)-N-[2-(dimethylamino)ethoxy]-C-methyl-carbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxy-N,N-dimethyl-ethanamine

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(Z)-[(8S,9S,10R,13S,14S,17S)-17-[(1Z)-1-[2-(dimethylamino)ethoxyimino]ethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxy-N,N-dimethylethanamine

> <PUBCHEM_IUPAC_NAME>
2-[(Z)-[(8S,9S,10R,13S,14S,17S)-17-[(Z)-N-[2-(dimethylamino)ethoxy]-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxy-N,N-dimethylethanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(Z)-[(8S,9S,10R,13S,14S,17S)-17-[(Z)-N-[2-(dimethylamino)ethoxy]-C-methyl-carbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxy-N,N-dimethyl-ethanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(Z)-[(8S,9S,10R,13S,14S,17S)-17-[(Z)-N-[2-(dimethylamino)ethoxy]-C-methyl-carbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl-dimethyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H50N4O2/c1-21(30-34-18-16-32(4)5)25-10-11-26-24-9-8-22-20-23(31-35-19-17-33(6)7)12-14-28(22,2)27(24)13-15-29(25,26)3/h20,24-27H,8-19H2,1-7H3/b30-21-,31-23-/t24-,25+,26-,27-,28-,29+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YEDKNKVBBHNCEC-IZRWTQHKSA-N

> <PUBCHEM_XLOGP3>
5.1

> <PUBCHEM_EXACT_MASS>
486.393

> <PUBCHEM_MOLECULAR_FORMULA>
C29H50N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
486.745

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=NOCCN(C)C)C1CCC2C1(CCC3C2CCC4=CC(=NOCCN(C)C)CCC34C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=N/OCCN(C)C)/[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C/C(=N\OCCN(C)C)/CC[C@]34C)C

> <PUBCHEM_CACTVS_TPSA>
49.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
486.393

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  38  6
11  22  5
12  23  5
7  36  6
8  18  5
9  37  5

$$$$
101032726
  -OEChem-03101714282D

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   15.3626    5.1409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9555    4.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5008    2.3082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4472    6.8812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9260    7.6157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1915    8.0945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6092    2.0608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2080    1.3721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0250   -0.1060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4262    0.5827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 66131  1  0  0  0  0
 67 68  1  0  0  0  0
 68133  1  0  0  0  0
 68134  1  0  0  0  0
 68135  1  0  0  0  0
M  CHG  1  15   1
M  END
> <PUBCHEM_COMPOUND_CID>
101032726

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
2070

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/vABgAAAAAAAAAAAAAAAAAYAAAAA8YMGDAAAAAGDx/AAAHgQUSAAADwzl3gaywfPcEIKoA6VyVHDCgDAlAiAI2Lk4ZNgIIPLAlZGEIQhklgDIyQc8iMCPkAAAAAACAACgAAQAACQAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[9-[[4-[4-[(Z)-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxybutylamino]-4-oxo-butyl]-(p-tolylsulfonyl)carbamoyl]acridin-10-ium-10-yl]propane-1-sulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[9-[[[4-[4-[(Z)-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxybutylamino]-4-oxobutyl]-(4-methylphenyl)sulfonylamino]-oxomethyl]-10-acridin-10-iumyl]-1-propanesulfonic acid

> <PUBCHEM_IUPAC_NAME>
3-[9-[[4-[4-[(Z)-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxybutylamino]-4-oxobutyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[9-[[4-[4-[(Z)-[(8S,9S,10R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxybutylamino]-4-oxidanylidene-butyl]-(4-methylphenyl)sulfonyl-carbamoyl]acridin-10-ium-10-yl]propane-1-sulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[9-[[4-[4-[(Z)-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxybutylamino]-4-keto-butyl]-tosyl-carbamoyl]acridin-10-ium-10-yl]propane-1-sulfonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C53H66N4O9S2/c1-36-18-21-40(22-19-36)68(64,65)57(51(60)50-42-13-5-7-15-47(42)56(31-12-34-67(61,62)63)48-16-8-6-14-43(48)50)32-11-17-49(59)54-30-9-10-33-66-55-39-26-28-52(3)38(35-39)20-23-41-45-25-24-44(37(2)58)53(45,4)29-27-46(41)52/h5-8,13-16,18-19,21-22,35,41,44-46H,9-12,17,20,23-34H2,1-4H3,(H-,54,59,61,62,63)/p+1/b55-39-/t41-,44+,45-,46-,52-,53+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IQLYIEHQEBXRAA-FRNNWOPPSA-O

> <PUBCHEM_XLOGP3_AA>
8.5

> <PUBCHEM_EXACT_MASS>
967.435

> <PUBCHEM_MOLECULAR_FORMULA>
C53H67N4O9S2+

> <PUBCHEM_MOLECULAR_WEIGHT>
968.258

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N(CCCC(=O)NCCCCON=C2CCC3(C4CCC5(C(C4CCC3=C2)CCC5C(=O)C)C)C)C(=O)C6=C7C=CC=CC7=[N+](C8=CC=CC=C86)CCCS(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N(CCCC(=O)NCCCCO/N=C\2/CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CCC3=C2)CC[C@@H]5C(=O)C)C)C)C(=O)C6=C7C=CC=CC7=[N+](C8=CC=CC=C86)CCCS(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
197

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
967.435

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
68

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
36

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  49  8
15  50  8
16  69  6
17  28  5
18  70  5
19  71  6
20  31  5
21  32  5
46  47  8
46  48  8
47  49  8
47  54  8
48  50  8
48  55  8
49  56  8
50  57  8
52  63  8
52  64  8
54  59  8
55  60  8
56  61  8
57  62  8
59  61  8
60  62  8
63  65  8
64  66  8
65  67  8
66  67  8

$$$$
100959656
  -OEChem-03101714282D

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    6.0460   -3.3031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -0.2370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -0.2216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1844    0.8467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5830    0.1565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -0.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.3522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.2630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.6463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.3330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    1.0939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    1.8284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    2.3072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9290    2.8591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  2  0  0  0  0
  2 26  1  0  0  0  0
  2 59  1  0  0  0  0
  3 25  2  0  0  0  0
  4 26  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  1  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 28  1  6  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 29  1  1  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 30  1  6  0  0  0
  9 10  1  0  0  0  0
  9 20  1  1  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 16  1  0  0  0  0
 11 19  1  0  0  0  0
 11 21  1  1  0  0  0
 12 15  1  0  0  0  0
 12 22  1  1  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 18  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  1  0  0  0  0
 16 24  2  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 23  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 26  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 27  1  0  0  0  0
 23 25  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 25  1  0  0  0  0
 24 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
100959656

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
722

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADwSAgAACCAAAAgCIAqDSCAAAAAAgAAAACAEAAEgAABIAAQAAQAAEgAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(8S,9S,10R,11R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H32O4/c1-13(24)18-6-7-19-17-5-4-15-11-16(25)8-9-22(15,2)21(17)14(10-20(26)27)12-23(18,19)3/h11,14,17-19,21H,4-10,12H2,1-3H3,(H,26,27)/t14-,17-,18+,19-,21-,22-,23+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IKSRSMVWSKEFET-IIUXXQBVSA-N

> <PUBCHEM_XLOGP3>
3.1

> <PUBCHEM_EXACT_MASS>
372.23

> <PUBCHEM_MOLECULAR_FORMULA>
C23H32O4

> <PUBCHEM_MOLECULAR_WEIGHT>
372.505

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)CC(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)CC(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
71.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
372.23

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
30

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  21  5
12  22  5
5  17  5
6  28  6
7  29  5
8  30  6
9  20  5

$$$$
100959655
  -OEChem-03101714282D

 59 62  0     1  0  0  0  0  0999 V2000
    7.9821    2.2386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9290    2.2391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    2.2391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.2391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931   -0.7609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -1.2609    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.7609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610    0.2391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271    0.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -1.2678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    0.5438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -1.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -2.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -2.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    0.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    1.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.6061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.6802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.3359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.8591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.2140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.2140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    0.9832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.6326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.3749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.8828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -2.1869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.6756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.1538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.2391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.8591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.2391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -3.3062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -3.3031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -0.2370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -0.2216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1844    0.8467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5830    0.1565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -0.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.3522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.2630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.6463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.3330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    1.0939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    1.8284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    2.3072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9290    2.8591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  2  0  0  0  0
  2 26  1  0  0  0  0
  2 59  1  0  0  0  0
  3 25  2  0  0  0  0
  4 26  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  1  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 28  1  6  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 29  1  1  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 30  1  6  0  0  0
  9 10  1  0  0  0  0
  9 20  1  6  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 16  1  0  0  0  0
 11 19  1  0  0  0  0
 11 21  1  1  0  0  0
 12 15  1  0  0  0  0
 12 22  1  1  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 18  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  1  0  0  0  0
 16 24  2  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 23  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 26  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 27  1  0  0  0  0
 23 25  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 25  1  0  0  0  0
 24 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
100959655

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
722

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADwSAgAACCAAAAgCIAqDSCAAAAAAgAAAACAEAAEgAABIAAQAAQAAEgAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(8S,9S,10R,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(8S,9S,10R,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[(8S,9S,10R,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(8S,9S,10R,11S,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(8S,9S,10R,11S,13S,14S,17S)-17-acetyl-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H32O4/c1-13(24)18-6-7-19-17-5-4-15-11-16(25)8-9-22(15,2)21(17)14(10-20(26)27)12-23(18,19)3/h11,14,17-19,21H,4-10,12H2,1-3H3,(H,26,27)/t14-,17+,18-,19+,21+,22+,23-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IKSRSMVWSKEFET-WSPBNYNPSA-N

> <PUBCHEM_XLOGP3>
3.1

> <PUBCHEM_EXACT_MASS>
372.23

> <PUBCHEM_MOLECULAR_FORMULA>
C23H32O4

> <PUBCHEM_MOLECULAR_WEIGHT>
372.505

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)CC(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)CC(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
71.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
372.23

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
30

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  21  5
12  22  5
5  17  5
6  28  6
7  29  5
8  30  6
9  20  6

$$$$
99642343
  -OEChem-03101714282D

 57 60  0     1  0  0  0  0  0999 V2000
   10.8383    1.8975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -2.8720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1705    2.6418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5420   -1.8720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9351    0.1803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9351    1.1804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0690   -0.3197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2030    0.1803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2930   -0.3265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8813    1.4851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0690    1.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2030    1.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8813   -0.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4649    0.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0851   -1.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2850   -1.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9351    2.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1871   -1.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3662    0.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3007    0.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1920    2.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4183   -0.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3496   -1.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4099   -1.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5241    3.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0250   -0.6649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8084   -0.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9391    0.6053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4938    1.5813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4676    2.1553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6705    2.1553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    1.7630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5924    1.0727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6302   -0.6913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4187   -0.4336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9258    0.2656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9258    1.0951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3031   -1.9416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6942   -1.2457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5551    2.1803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9351    2.8004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3151    2.1803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7898   -2.3649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5880   -2.3618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7744    0.7042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9763    0.7196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9207    0.6687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3055    1.2934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6807    0.6783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2137    0.2949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -0.3917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -2.5378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9856    3.5940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1100    3.6414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0626    2.7658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4450    2.0254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 56  1  0  0  0  0
  2  4  1  0  0  0  0
  2 57  1  0  0  0  0
  3 21  2  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  6  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  1  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 27  1  1  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  6  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  1  0  0  0
 10 14  1  0  0  0  0
 10 21  1  1  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 18  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 23  2  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 22  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 24  1  0  0  0  0
 23 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
99642343

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
652

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAHAAECAAADwiBAAACAAAQAACgAyBiAAAAAAAgAAAACAAwABgAAAIAAQAAAAAAgAAIAAMAgMAPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,13S,14S,17S)-17-[(Z)-N-hydroxy-C-methyl-carbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one oxime

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,10R,13S,14S,17S)-17-[(1Z)-1-hydroxyiminoethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one oxime

> <PUBCHEM_IUPAC_NAME>
(NZ)-N-[1-[(3Z,8S,9S,10R,13S,14S,17S)-3-hydroxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylidene]hydroxylamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(NZ)-N-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(Z)-C-methyl-N-oxidanyl-carbonimidoyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,10R,13S,14S,17S)-17-acetohydroximoyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one oxime

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H32N2O2/c1-13(22-24)17-6-7-18-16-5-4-14-12-15(23-25)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19,24-25H,4-11H2,1-3H3/b22-13-,23-15-/t16-,17+,18-,19-,20-,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JKENIRSEIALBGX-YPXATYCLSA-N

> <PUBCHEM_XLOGP3>
4.4

> <PUBCHEM_EXACT_MASS>
344.246

> <PUBCHEM_MOLECULAR_FORMULA>
C21H32N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
344.499

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=NO)C1CCC2C1(CCC3C2CCC4=CC(=NO)CCC34C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=N/O)/[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C/C(=N\O)/CC[C@]34C)C

> <PUBCHEM_CACTVS_TPSA>
65.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.246

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
12

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  21  5
5  26  6
6  17  5
7  27  5
8  28  6
9  20  5

$$$$
91873732
  -OEChem-03101714282D

 57 60  0     1  0  0  0  0  0999 V2000
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    7.9821    3.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.0348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    1.0348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271   -0.4652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610    0.0348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -0.4720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.0348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    1.3396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -0.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.0344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7430   -1.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242    0.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    2.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489   -3.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    2.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -0.8104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -0.8845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.4598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    2.0098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    2.0098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.6548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    1.7789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -0.8368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -0.5791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.0871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.3912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.9496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087   -2.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    2.0348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.6548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    2.0348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.5587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.5741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.5232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    1.1480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.5328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718    0.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.5372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.6833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289   -3.0368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6513   -3.6544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2689   -3.0320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    2.1548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    1.8896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    2.6242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    3.1030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  1  0  0  0
  1 54  1  0  0  0  0
  2 20  2  0  0  0  0
  3 24  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  6  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  6  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 27  1  1  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  6  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  1  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 20  1  1  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  6  0  0  0
 15 39  1  0  0  0  0
 16 22  2  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 25  1  0  0  0  0
 21 24  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 24  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91873732

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
650

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAEBIAAQAAQAAEgAAIAQOIzPDPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6S,8S,9S,10R,11S,13R,14S,17S)-17-acetyl-11-hydroxy-6,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(6S,8S,9S,10R,11S,13R,14S,17S)-17-acetyl-11-hydroxy-6,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(6S,8S,9S,10R,11S,13R,14S,17S)-17-acetyl-11-hydroxy-6,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6S,8S,9S,10R,11S,13R,14S,17S)-17-ethanoyl-6,10,13-trimethyl-11-oxidanyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6S,8S,9S,10R,11S,13R,14S,17S)-17-acetyl-11-hydroxy-6,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3/t12-,15-,16+,17-,19-,20+,21-,22-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GZENKSODFLBBHQ-TWMFWCMMSA-N

> <PUBCHEM_XLOGP3>
2.7

> <PUBCHEM_EXACT_MASS>
344.235

> <PUBCHEM_MOLECULAR_FORMULA>
C22H32O3

> <PUBCHEM_MOLECULAR_WEIGHT>
344.495

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)CC4)C)O)C)C(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1C[C@H]2[C@@H]3CC[C@@H]([C@@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)CC4)C)O)C)C(=O)C

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.235

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  1  5
11  20  5
15  23  6
4  26  6
5  17  6
6  27  5
7  28  6
8  19  5

$$$$
91749478
  -OEChem-03101714282D

 63 66  0     1  0  0  0  0  0999 V2000
   11.6712    2.6520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.3090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    1.7014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251   -0.7600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1251    0.2400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2591   -1.2600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3931   -0.7600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4831   -1.2669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0713    0.5447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2591    0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0713   -1.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6550   -0.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2752   -2.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750   -2.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3771   -2.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562   -0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3820    1.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -1.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396   -2.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -2.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7142    2.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6497    2.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1907   -1.3765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7984   -1.5659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9300   -0.4500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6339    0.9841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6576    1.2149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8606    1.2149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1810    0.8226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7825    0.1323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203   -1.6317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6087   -1.3740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158   -0.6747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158    0.1547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4932   -2.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8843   -2.1860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7451    1.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    1.8600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5051    1.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9798   -3.3052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7781   -3.3022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9644   -0.2361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663   -0.2207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108   -0.2717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956    0.3531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708   -0.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038   -0.6454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967   -1.3321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420   -3.4782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1756    2.6536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3001    2.7010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2527    1.8255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7775    2.2515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2564    2.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5218    3.4649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -2.2676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -3.1136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -3.3438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 26  1  0  0  0  0
  2  4  1  0  0  0  0
  2 27  1  0  0  0  0
  3 21  2  3  0  0  0
  4 24  2  3  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 28  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  1  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  1  0  0  0
 10 14  1  0  0  0  0
 10 21  1  1  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 18  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 23  2  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 22  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 24  1  0  0  0  0
 23 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91749478

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
682

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAHgAEAAAADwiBAAICAAAQAACgAyBiAAAAAAAgAAAACAAwABgAAAIAAQAAAAAAgAAIAAMAgMAPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(10R,13S,17S)-N-methoxy-17-(N-methoxy-C-methyl-carbonimidoyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine

> <PUBCHEM_IUPAC_CAS_NAME>
(10R,13S,17S)-N-methoxy-17-(1-methoxyiminoethyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine

> <PUBCHEM_IUPAC_NAME>
(10R,13S,17S)-N-methoxy-17-(N-methoxy-C-methylcarbonimidoyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(10R,13S,17S)-N-methoxy-17-(N-methoxy-C-methyl-carbonimidoyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(10R,13S,17S)-10,13-dimethyl-3-methyloximino-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylidene-methoxy-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H36N2O2/c1-15(24-26-4)19-8-9-20-18-7-6-16-14-17(25-27-5)10-12-22(16,2)21(18)11-13-23(19,20)3/h14,18-21H,6-13H2,1-5H3/t18?,19-,20?,21?,22+,23-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WCBFSBXYZBTGBQ-RANDDXASSA-N

> <PUBCHEM_XLOGP3>
5

> <PUBCHEM_EXACT_MASS>
372.278

> <PUBCHEM_MOLECULAR_FORMULA>
C23H36N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
372.553

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=NOC)C1CCC2C1(CCC3C2CCC4=CC(=NOC)CCC34C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=NOC)[C@H]1CCC2[C@@]1(CCC3C2CCC4=CC(=NOC)CC[C@]34C)C

> <PUBCHEM_CACTVS_TPSA>
43.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
372.278

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  21  5
3  21  1
4  24  1
5  13  3
6  17  5
7  15  3
8  12  3
9  20  5

$$$$
91746542
  -OEChem-03101714282D

 63 66  0     1  0  0  0  0  0999 V2000
   11.6712    2.6520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.3090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    1.7014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251   -0.7600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1251    0.2400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2591   -1.2600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.7600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4831   -1.2669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0713    0.5447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2591    0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0713   -1.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6550   -0.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2752   -2.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750   -2.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3771   -2.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562   -0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3820    1.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -1.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396   -2.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -2.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7142    2.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6497    2.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2151   -1.6052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9985   -1.6793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292   -0.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6339    0.9841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6576    1.2149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8606    1.2149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1810    0.8226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7825    0.1323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203   -1.6317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6087   -1.3740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158   -0.6747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158    0.1547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4932   -2.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8843   -2.1860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7451    1.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    1.8600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5051    1.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9798   -3.3052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7781   -3.3022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9644   -0.2361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663   -0.2207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108   -0.2717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956    0.3531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708   -0.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038   -0.6454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967   -1.3321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420   -3.4782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1756    2.6536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3001    2.7010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2527    1.8255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7775    2.2515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2564    2.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5218    3.4649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -2.2676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -3.1136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -3.3438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 26  1  0  0  0  0
  2  4  1  0  0  0  0
  2 27  1  0  0  0  0
  3 21  2  3  0  0  0
  4 24  2  3  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 28  1  6  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  1  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 29  1  1  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  6  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  1  0  0  0
 10 14  1  0  0  0  0
 10 21  1  1  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 18  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 23  2  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 22  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 24  1  0  0  0  0
 23 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91746542

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
682

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAHgAEAAAADwiBAAICAAAQAACgAyBiAAAAAAAgAAAACAAwABgAAAIAAQAAAAAAgAAIAAMAgMAPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,13S,14S,17S)-N-methoxy-17-(N-methoxy-C-methyl-carbonimidoyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,10R,13S,14S,17S)-N-methoxy-17-(1-methoxyiminoethyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine

> <PUBCHEM_IUPAC_NAME>
(8S,9S,10R,13S,14S,17S)-N-methoxy-17-(N-methoxy-C-methylcarbonimidoyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,10R,13S,14S,17S)-N-methoxy-17-(N-methoxy-C-methyl-carbonimidoyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-methyloximino-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylidene-methoxy-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H36N2O2/c1-15(24-26-4)19-8-9-20-18-7-6-16-14-17(25-27-5)10-12-22(16,2)21(18)11-13-23(19,20)3/h14,18-21H,6-13H2,1-5H3/t18-,19+,20-,21-,22-,23+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WCBFSBXYZBTGBQ-WKOLOUIMSA-N

> <PUBCHEM_XLOGP3>
5

> <PUBCHEM_EXACT_MASS>
372.278

> <PUBCHEM_MOLECULAR_FORMULA>
C23H36N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
372.553

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=NOC)C1CCC2C1(CCC3C2CCC4=CC(=NOC)CCC34C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=NOC)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=NOC)CC[C@]34C)C

> <PUBCHEM_CACTVS_TPSA>
43.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
372.278

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  21  5
3  21  1
4  24  1
5  28  6
6  17  5
7  29  5
8  30  6
9  20  5

$$$$
91746430
  -OEChem-03101714282D

 53 56  0     1  0  0  0  0  0999 V2000
    7.9821    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.5493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.4507    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271   -0.9507    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610   -0.4507    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7510   -0.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    0.8540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4587   -1.0672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0664   -1.2565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1980   -0.1407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    1.2934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6475   -3.1399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103   -3.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2085   -3.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  1  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  1  0  0  0
  8 12  1  0  0  0  0
  8 19  1  1  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91746430

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
589

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAAgAABIAAQAAAAAAgAAIAAMIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(10R,13S,17S)-17-acetyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(10R,13S,17S)-17-acetyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(10R,13S,17S)-17-acetyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(10R,13S,17S)-17-ethanoyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(10R,13S,17S)-17-acetyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,16-19H,5-12H2,1-3H3/t16?,17-,18?,19?,20+,21-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MNRHZPCIEGLWGK-OYEBDCLDSA-N

> <PUBCHEM_XLOGP3>
3.9

> <PUBCHEM_EXACT_MASS>
314.225

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30O2

> <PUBCHEM_MOLECULAR_WEIGHT>
314.469

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(=O)C4)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CCC(=O)C4)C)C

> <PUBCHEM_CACTVS_TPSA>
34.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.225

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  14  5
4  11  3
5  13  3
6  10  3
7  18  5
8  19  5

$$$$
91745427
  -OEChem-03101714282D

 76 79  0     1  0  0  0  0  0999 V2000
    9.1585   -2.5155    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    9.1469   -1.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0284    2.2331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    2.9774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    0.5159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1251    1.5159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.4831    0.0090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 28 63  1  0  0  0  0
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 29 65  1  0  0  0  0
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 31 71  1  0  0  0  0
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 31 73  1  0  0  0  0
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 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91745427

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
816

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAgAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAHhAEAEAADxyhgAJCAAAQAAGgAyBiAAAAAAAgAAAACAAwABgAAAIAAQAAAAAEwAAIAAOAwPAPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E,8S,9S,10R,13S,14S,17S)-N-methoxy-17-[(Z)-N-methoxy-C-methyl-carbonimidoyl]-10,13-dimethyl-7-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine

> <PUBCHEM_IUPAC_CAS_NAME>
(E,8S,9S,10R,13S,14S,17S)-N-methoxy-17-[(1Z)-1-methoxyiminoethyl]-10,13-dimethyl-7-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine

> <PUBCHEM_IUPAC_NAME>
(E,8S,9S,10R,13S,14S,17S)-N-methoxy-17-[(Z)-N-methoxy-C-methylcarbonimidoyl]-10,13-dimethyl-7-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E,8S,9S,10R,13S,14S,17S)-N-methoxy-17-[(Z)-N-methoxy-C-methyl-carbonimidoyl]-10,13-dimethyl-7-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-1-[(3E,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-methyloximino-7-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylidene-methoxy-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H44N2O3Si/c1-17(27-29-4)20-9-10-21-24-22(12-14-26(20,21)3)25(2)13-11-19(28-30-5)15-18(25)16-23(24)31-32(6,7)8/h15,20-24H,9-14,16H2,1-8H3/b27-17-,28-19+/t20-,21+,22+,23?,24+,25+,26-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IJTOPHBEHVAJEP-SJHWUYDHSA-N

> <PUBCHEM_EXACT_MASS>
460.312

> <PUBCHEM_MOLECULAR_FORMULA>
C26H44N2O3Si

> <PUBCHEM_MOLECULAR_WEIGHT>
460.734

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=NOC)C1CCC2C1(CCC3C2C(CC4=CC(=NOC)CCC34C)O[Si](C)(C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=N/OC)/[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(CC4=C/C(=N/OC)/CC[C@]34C)O[Si](C)(C)C)C

> <PUBCHEM_CACTVS_TPSA>
52.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
460.312

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  35  6
11  22  5
12  23  5
16  2  3
7  33  6
8  20  5
9  34  5

$$$$
91744503
  -OEChem-03101714282D

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    7.6928   -2.8073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4821   -3.4088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123   -4.2548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5584   -4.0246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5517   -2.2887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3215   -1.4427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4754   -1.6729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
 16  2  1  6  0  0  0
  3 21  2  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 29  1  6  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  1  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 30  1  1  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  6  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  1  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  1  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 17 23  2  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 22  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 24  1  0  0  0  0
 23 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91744503

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
720

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAgAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGhAAAEAADxSggAJCAAAAAAGIAqBSAAAAAAAgAAAACAEAAEgABBIAAQAAEAAEgAAIAQOIyPCPgAAAAAAAAADAAAYAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6S,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-6-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(6S,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-6-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(6S,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-6-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6S,8S,9S,10R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-6-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6S,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-6-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H38O3Si/c1-15(25)18-7-8-19-17-14-22(27-28(4,5)6)21-13-16(26)9-11-24(21,3)20(17)10-12-23(18,19)2/h13,17-20,22H,7-12,14H2,1-6H3/t17-,18+,19-,20-,22-,23+,24+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZRJFMRHNUOCPEK-AKXRFRJLSA-N

> <PUBCHEM_EXACT_MASS>
402.259

> <PUBCHEM_MOLECULAR_FORMULA>
C24H38O3Si

> <PUBCHEM_MOLECULAR_WEIGHT>
402.65

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CC(C4=CC(=O)CCC34C)O[Si](C)(C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H](C4=CC(=O)CC[C@]34C)O[Si](C)(C)C)C

> <PUBCHEM_CACTVS_TPSA>
43.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.259

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  21  5
16  2  6
5  29  6
6  18  5
7  30  5
8  31  6
9  20  5

$$$$
91744107
  -OEChem-03101714282D

 64 67  0     1  0  0  0  0  0999 V2000
    7.3810   -2.8804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0284    1.9060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    2.6503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    0.1888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1251    1.1888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2591   -0.3112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931    0.1888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4831   -0.3180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0713    1.4936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2591    1.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0713   -0.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2752   -1.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6550    0.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750   -1.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    2.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3771   -1.8804    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5562    0.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908    0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3820    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -0.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396   -1.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -1.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7142    3.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0069    2.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2151   -0.6564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9985   -0.7305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292    0.6138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6339    1.9329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6576    2.1638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8606    2.1638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1810    1.7714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7825    1.0812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203   -0.6828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6087   -0.4251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4932   -1.9331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8843   -1.2372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158    0.2741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158    1.1035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7451    2.1888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    2.8088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5051    2.1888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9158   -2.1873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9644    0.7127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663    0.7281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108    0.6772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956    1.3019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708    0.6867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038    0.3034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967   -0.3833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420   -2.5294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9191   -3.1884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1756    3.6024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3001    3.6498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2527    2.7743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1347    1.5055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6135    2.2401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8790    2.7189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -1.3187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -2.1648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -2.3950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 19  1  1  1  0  0  0
  1 55  1  0  0  0  0
  2  4  1  0  0  0  0
  2 27  1  0  0  0  0
  3  5  1  0  0  0  0
  3 28  1  0  0  0  0
  4 22  2  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 29  1  6  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  1  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 30  1  1  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 31  1  6  0  0  0
 10 17  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  1  0  0  0
 11 16  1  0  0  0  0
 11 22  1  1  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 19  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 17 24  2  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 23  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 25  1  0  0  0  0
 24 54  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91744107

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
715

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAHgAECAAADxyhgAICAAAQAgCgAyBiAAAAAAAgAAAACAAwABgAFAIAAQAAUAAEgAAIEAOAwPAPgAAAAAAAAADAAAYAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3E,6R,8S,9S,10R,13S,14S,17S)-3-methoxyimino-17-[(Z)-N-methoxy-C-methyl-carbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3E,6R,8S,9S,10R,13S,14S,17S)-3-methoxyimino-17-[(1Z)-1-methoxyiminoethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-ol

> <PUBCHEM_IUPAC_NAME>
(3E,6R,8S,9S,10R,13S,14S,17S)-3-methoxyimino-17-[(Z)-N-methoxy-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3E,6R,8S,9S,10R,13S,14S,17S)-3-methoxyimino-17-[(Z)-N-methoxy-C-methyl-carbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3E,6R,8S,9S,10R,13S,14S,17S)-17-[(Z)-N-methoxy-C-methyl-carbonimidoyl]-10,13-dimethyl-3-methyloximino-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H36N2O3/c1-14(24-27-4)17-6-7-18-16-13-21(26)20-12-15(25-28-5)8-10-23(20,3)19(16)9-11-22(17,18)2/h12,16-19,21,26H,6-11,13H2,1-5H3/b24-14-,25-15+/t16-,17+,18-,19-,21+,22+,23+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CBXPGQOYEBOXFM-DUJXAZHZSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
388.273

> <PUBCHEM_MOLECULAR_FORMULA>
C23H36N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
388.552

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=NOC)C1CCC2C1(CCC3C2CC(C4=CC(=NOC)CCC34C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=N/OC)/[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4=C/C(=N/OC)/CC[C@]34C)O)C

> <PUBCHEM_CACTVS_TPSA>
63.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
388.273

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
19  1  5
10  21  5
11  22  5
6  29  6
7  18  5
8  30  5
9  31  6

$$$$
91744106
  -OEChem-03101714282D

 64 67  0     1  0  0  0  0  0999 V2000
    7.3810   -2.8804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0284    1.9060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -1.8635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3771   -1.8804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.4908    0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6084   -0.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396   -1.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -1.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7142    3.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0069    2.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2151   -0.6564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9985   -0.7305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8203   -0.6828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6087   -0.4251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4932   -1.9331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1158    0.2741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158    1.1035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7451    2.1888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    2.8088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5051    2.1888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9158   -2.1873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9644    0.7127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663    0.7281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108    0.6772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956    1.3019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708    0.6867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038    0.3034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967   -0.3833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420   -2.5294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9191   -3.1884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1756    3.6024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3001    3.6498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2527    2.7743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1347    1.5055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4619   -2.1648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -2.3950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 19  1  1  6  0  0  0
  1 55  1  0  0  0  0
  2  4  1  0  0  0  0
  2 27  1  0  0  0  0
  3  5  1  0  0  0  0
  3 28  1  0  0  0  0
  4 22  2  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 29  1  6  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  1  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 30  1  1  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 31  1  6  0  0  0
 10 17  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  1  0  0  0
 11 16  1  0  0  0  0
 11 22  1  1  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
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 18 44  1  0  0  0  0
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 20 23  1  0  0  0  0
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 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
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 23 25  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 25  1  0  0  0  0
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 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91744106

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
715

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAHgAECAAADxyhgAICAAAQAgCgAyBiAAAAAAAgAAAACAAwABgAFAIAAQAAUAAEgAAIEAOAwPAPgAAAAAAAAADAAAYAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3E,6S,8S,9S,10R,13S,14S,17S)-3-methoxyimino-17-[(Z)-N-methoxy-C-methyl-carbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3E,6S,8S,9S,10R,13S,14S,17S)-3-methoxyimino-17-[(1Z)-1-methoxyiminoethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-ol

> <PUBCHEM_IUPAC_NAME>
(3E,6S,8S,9S,10R,13S,14S,17S)-3-methoxyimino-17-[(Z)-N-methoxy-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3E,6S,8S,9S,10R,13S,14S,17S)-3-methoxyimino-17-[(Z)-N-methoxy-C-methyl-carbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3E,6S,8S,9S,10R,13S,14S,17S)-17-[(Z)-N-methoxy-C-methyl-carbonimidoyl]-10,13-dimethyl-3-methyloximino-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H36N2O3/c1-14(24-27-4)17-6-7-18-16-13-21(26)20-12-15(25-28-5)8-10-23(20,3)19(16)9-11-22(17,18)2/h12,16-19,21,26H,6-11,13H2,1-5H3/b24-14-,25-15+/t16-,17+,18-,19-,21-,22+,23+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CBXPGQOYEBOXFM-LXUPACKCSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
388.273

> <PUBCHEM_MOLECULAR_FORMULA>
C23H36N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
388.552

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=NOC)C1CCC2C1(CCC3C2CC(C4=CC(=NOC)CCC34C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=N/OC)/[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H](C4=C/C(=N/OC)/CC[C@]34C)O)C

> <PUBCHEM_CACTVS_TPSA>
63.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
388.273

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
19  1  6
10  21  5
11  22  5
6  29  6
7  18  5
8  30  5
9  31  6

$$$$
91692079
  -OEChem-03101714282D

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    9.3843    2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 22  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 24  1  0  0  0  0
 23 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91692079

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
652

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAHAAECAAADwiBAAACAAAQAACgAyBiAAAAAAAgAAAACAAwABgAAAIAAQAAAAAAgAAIAAMAgMAPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,13S,14S,17S)-17-[(Z)-N-hydroxy-C-methyl-carbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one oxime

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,10R,13S,14S,17S)-17-[(1Z)-1-hydroxyiminoethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one oxime

> <PUBCHEM_IUPAC_NAME>
(NZ)-N-[1-[(3E,8S,9S,10R,13S,14S,17S)-3-hydroxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylidene]hydroxylamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(NE)-N-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(Z)-C-methyl-N-oxidanyl-carbonimidoyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,10R,13S,14S,17S)-17-acetohydroximoyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one oxime

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H32N2O2/c1-13(22-24)17-6-7-18-16-5-4-14-12-15(23-25)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19,24-25H,4-11H2,1-3H3/b22-13-,23-15+/t16-,17+,18-,19-,20-,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JKENIRSEIALBGX-GWUBATFGSA-N

> <PUBCHEM_XLOGP3>
4.4

> <PUBCHEM_EXACT_MASS>
344.246

> <PUBCHEM_MOLECULAR_FORMULA>
C21H32N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
344.499

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=NO)C1CCC2C1(CCC3C2CCC4=CC(=NO)CCC34C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=N/O)/[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C/C(=N/O)/CC[C@]34C)C

> <PUBCHEM_CACTVS_TPSA>
65.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.246

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
12

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  21  5
5  26  6
6  17  5
7  27  5
8  28  6
9  20  5

$$$$
73674025
  -OEChem-03101714282D

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107109  1  0  0  0  0
107228  1  0  0  0  0
108110  2  0  0  0  0
108229  1  0  0  0  0
109230  1  0  0  0  0
110231  1  0  0  0  0
111113  1  0  0  0  0
111114  1  0  0  0  0
111233  1  0  0  0  0
111234  1  0  0  0  0
112235  1  0  0  0  0
112236  1  0  0  0  0
114237  1  0  0  0  0
114238  1  0  0  0  0
115117  1  0  0  0  0
115239  1  0  0  0  0
115240  1  0  0  0  0
116118  1  0  0  0  0
116241  1  0  0  0  0
116242  1  0  0  0  0
117243  1  0  0  0  0
117244  1  0  0  0  0
118245  1  0  0  0  0
118246  1  0  0  0  0
119120  1  0  0  0  0
120123  2  0  0  0  0
121122  1  0  0  0  0
121247  1  0  0  0  0
121248  1  0  0  0  0
122249  1  0  0  0  0
122250  1  0  0  0  0
124125  1  0  0  0  0
124251  1  0  0  0  0
124252  1  0  0  0  0
125254  1  0  0  0  0
125255  1  0  0  0  0
126127  1  0  0  0  0
126256  1  0  0  0  0
126257  1  0  0  0  0
127258  1  0  0  0  0
127259  1  0  0  0  0
128130  1  0  0  0  0
128260  1  0  0  0  0
128261  1  0  0  0  0
129131  1  0  0  0  0
129262  1  0  0  0  0
129263  1  0  0  0  0
130264  1  0  0  0  0
130265  1  0  0  0  0
131266  1  0  0  0  0
131267  1  0  0  0  0
133268  1  0  0  0  0
M  CHG  1  29   1
M  END
> <PUBCHEM_COMPOUND_CID>
73674025

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
3720

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
30

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
65

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB//gAAAAAAAAAAAAAAAAAAAeIAAAA8YMGDAAAAAHjB/AAAHgAUCAAADwzhnwY3/r/ZlgCoA6fzfAaCiC21cqAJ2aF/fNiPbjbE/duffSju9hva+aec2POPyAACAgAYAACQAAQEADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[6-[[4-[2-[2-[2-[[2-[(E)-[(10R,13S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]ethoxy]ethoxy]ethylamino]-4-oxo-butyl]-methyl-amino]-9-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-3-oxo-propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-carboxy-phenyl]xanthen-3-ylidene]-dimethyl-ammonium

> <PUBCHEM_IUPAC_CAS_NAME>
[6-[[4-[2-[2-[2-[[2-[(E)-[(10R,13S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxy-1-oxoethyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-methylamino]-9-[5-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-oxomethyl]-2-carboxyphenyl]-3-xanthenylidene]-dimethylammonium

> <PUBCHEM_IUPAC_NAME>
[6-[[4-[2-[2-[2-[[2-[(E)-[(10R,13S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-methylamino]-9-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-carboxyphenyl]xanthen-3-ylidene]-dimethylazanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[9-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[(2-azanyl-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-3-oxidanylidene-propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-carboxy-phenyl]-6-[[4-[2-[2-[2-[2-[(E)-[(10R,13S,17S)-17-ethanoyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyethanoylamino]ethoxy]ethoxy]ethylamino]-4-oxidanylidene-butyl]-methyl-amino]xanthen-3-ylidene]-dimethyl-azanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[6-[[4-[2-[2-[2-[[2-[(E)-[(10R,13S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]ethoxy]ethoxy]ethylamino]-4-keto-butyl]-methyl-amino]-9-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]benzyl]amino]-3-keto-propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-carboxy-phenyl]xanthen-3-ylidene]-dimethyl-ammonium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C97H136N12O24/c1-68(110)81-21-22-82-77-18-14-72-61-73(23-26-96(72,2)83(77)24-27-97(81,82)3)107-132-66-88(113)100-29-34-119-38-37-118-33-28-99-86(111)8-7-31-109(6)75-16-20-79-85(63-75)133-84-62-74(108(4)5)15-19-78(84)89(79)80-60-71(13-17-76(80)94(115)116)92(114)101-30-35-120-39-41-122-43-45-124-47-49-126-51-53-128-55-57-130-59-58-129-56-54-127-52-50-125-48-46-123-44-42-121-40-36-117-32-25-87(112)102-64-69-9-11-70(12-10-69)65-131-93-90-91(104-67-103-90)105-95(98)106-93/h9-13,15-17,19-20,60-63,67,77,81-83H,7-8,14,18,21-59,64-66H2,1-6H3,(H7-,98,99,100,101,102,103,104,105,106,111,112,113,114,115,116)/p+1/b107-73+/t77?,81-,82?,83?,96+,97-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PZEXWFMFLMBQML-JJMXUAPPSA-O

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
1854.99

> <PUBCHEM_MOLECULAR_FORMULA>
C97H137N12O24+

> <PUBCHEM_MOLECULAR_WEIGHT>
1855.223

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=NOCC(=O)NCCOCCOCCNC(=O)CCCN(C)C5=CC6=C(C=C5)C(=C7C=CC(=[N+](C)C)C=C7O6)C8=C(C=CC(=C8)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCC9=CC=C(C=C9)COC1=NC(=NC2=C1NC=N2)N)C(=O)O)CCC34C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CCC2[C@@]1(CCC3C2CCC4=C/C(=N/OCC(=O)NCCOCCOCCNC(=O)CCCN(C)C5=CC6=C(C=C5)C(=C7C=CC(=[N+](C)C)C=C7O6)C8=C(C=CC(=C8)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCC9=CC=C(C=C9)COC1=NC(=NC2=C1NC=N2)N)C(=O)O)/CC[C@]34C)C

> <PUBCHEM_CACTVS_TPSA>
427

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1853.987

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
133

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
864

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
104  107  8
104  108  8
106  109  8
106  110  8
107  109  8
108  110  8
119  120  8
120  123  8
32  120  8
32  133  8
33  119  8
33  132  8
34  123  8
34  132  8
35  123  8
35  133  8
37  45  3
38  49  5
39  46  3
40  44  3
41  52  5
42  53  5
7  74  8
7  79  8
71  72  8
71  73  8
72  74  8
73  75  8
74  76  8
75  76  8
76  77  8
77  78  8
78  82  8
79  81  8
80  83  8
80  84  8
81  85  8
82  86  8
83  88  8
84  87  8
85  86  8
87  90  8
88  90  8

$$$$
71771643
  -OEChem-03101714282D

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    7.5541    3.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0207    3.1312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7979    4.2989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4450    1.0806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1440    2.0323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7422    2.7221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9937   -0.3816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1285   -1.5285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9267   -1.5377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0010   -0.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 15  1  1  1  0  0  0
  1 29  1  0  0  0  0
  2 26  2  0  0  0  0
  3 29  1  0  0  0  0
  3 34  1  0  0  0  0
  4 30  2  0  0  0  0
 32  5  1  6  0  0  0
  5 71  1  0  0  0  0
 33  6  1  1  0  0  0
  6 72  1  0  0  0  0
 35  7  1  6  0  0  0
  7 73  1  0  0  0  0
  8 36  1  0  0  0  0
  8 74  1  0  0  0  0
  9 36  2  0  0  0  0
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 10 14  1  0  0  0  0
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 10 22  1  1  0  0  0
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 17 26  1  1  0  0  0
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 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 23  1  0  0  0  0
 21 28  2  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 27  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 31  1  0  0  0  0
 27 30  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 30  1  0  0  0  0
 28 62  1  0  0  0  0
 29 32  1  0  0  0  0
 29 63  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
 32 33  1  0  0  0  0
 32 67  1  0  0  0  0
 33 35  1  0  0  0  0
 33 68  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  1  0  0  0
 34 69  1  0  0  0  0
 35 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71771643

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
976

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAYAAAAA0YIEAAAAAAGDAAAAAGgAACAAADxSwgAMCCAAABgCIAqDSCAIAAAAgAAAACAFAAEgREBYAAQQiQAAFoAAPAQPK7PzPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S,4S,5R)-6-[[(8R,9R,10R,11S,13S,14R,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,4S,5R)-6-[[(8R,9R,10R,11S,13S,14R,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S,3S,4S,5R)-6-[[(8R,9R,10R,11S,13S,14R,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,4S,5R)-6-[[(8R,9R,10R,11S,13S,14R,17S)-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S,4S,5R)-6-[[(8R,9R,10R,11S,13S,14R,17S)-17-acetyl-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H38O9/c1-12(28)16-6-7-17-15-5-4-13-10-14(29)8-9-26(13,2)19(15)18(11-27(16,17)3)35-25-22(32)20(30)21(31)23(36-25)24(33)34/h10,15-23,25,30-32H,4-9,11H2,1-3H3,(H,33,34)/t15-,16-,17-,18+,19+,20+,21+,22-,23+,25?,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WVTMNZAPPOMZST-JTKNBAMPSA-N

> <PUBCHEM_XLOGP3>
1

> <PUBCHEM_EXACT_MASS>
506.252

> <PUBCHEM_MOLECULAR_FORMULA>
C27H38O9

> <PUBCHEM_MOLECULAR_WEIGHT>
506.592

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)OC5C(C(C(C(O5)C(=O)O)O)O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@H]2[C@@]1(C[C@@H]([C@@H]3[C@@H]2CCC4=CC(=O)CC[C@]34C)OC5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C

> <PUBCHEM_CACTVS_TPSA>
151

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
506.252

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  1  5
29  1  3
10  22  5
11  37  5
12  38  6
13  39  5
16  25  5
17  26  5
34  36  5
32  5  6
33  6  5
35  7  6

$$$$
71749937
  -OEChem-03101714282D

 62 65  0     1  0  0  0  0  0999 V2000
    8.0319    2.1487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423    2.2127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1931    3.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.8924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.1076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.6076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.1076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    1.1971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -0.6145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.1769    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7430   -1.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3340    1.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489   -3.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9204    0.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2415    3.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4996    3.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -0.9529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.0270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.3174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.8673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.8673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.7847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -0.9793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -0.7216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.2295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.5336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.0224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.8071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087   -2.4879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.8924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.8924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.4163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.4316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.3807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    1.0055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.3903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718    0.0069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.6797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.8258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6513   -3.7969    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    6.2689   -3.1745    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.0289   -3.1793    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    9.4182    0.1263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2839   -0.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4226    0.8534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9152    4.2569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0395    4.2125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0839    3.3369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
  1 27  1  0  0  0  0
  2 21  2  0  0  0  0
  3 25  2  0  0  0  0
  4 27  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  1  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 29  1  6  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 30  1  1  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  6  0  0  0
  9 15  1  0  0  0  0
  9 21  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  1  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  6  0  0  0
 16 42  1  0  0  0  0
 17 23  2  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 22  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 26  1  0  0  0  0
 22 25  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 25  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 28  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
M  ISO  3  54   2  55   2  56   2
M  END
> <PUBCHEM_COMPOUND_CID>
71749937

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
767

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAAAAAAD0SAgAACCAAABACIAqDSCAIAAAAgAAAACAFAAEgAABIAAQQCAAAEgAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-6-(trideuteriomethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-6-(trideuteriomethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-6-(trideuteriomethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(6S,8R,9S,10R,13S,14S,17R)-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-6-(trideuteriomethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-3-keto-10,13-dimethyl-6-(trideuteriomethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3/t14-,18+,19-,20-,22+,23-,24-/m0/s1/i1D3

> <PUBCHEM_IUPAC_INCHIKEY>
PSGAAPLEWMOORI-SVLNZSEGSA-N

> <PUBCHEM_XLOGP3>
4.1

> <PUBCHEM_EXACT_MASS>
389.265

> <PUBCHEM_MOLECULAR_FORMULA>
C24H34O4

> <PUBCHEM_MOLECULAR_WEIGHT>
389.55

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)C)C4(C1=CC(=O)CC4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C([2H])([2H])[C@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CC(=O)CC4)C

> <PUBCHEM_CACTVS_TPSA>
60.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
389.265

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
3

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  1  6
10  20  5
16  24  6
5  18  5
6  29  6
7  30  5
8  31  6

$$$$
71749936
  -OEChem-03101714282D

 62 65  0     1  0  0  0  0  0999 V2000
    9.1493    2.2366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1848    3.1332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1650    0.8336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.3455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931    0.3455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.1545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610    0.3455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    1.6502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -0.1614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393    0.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -1.7238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7430   -1.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0511    2.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242    0.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0319    2.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -1.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489   -2.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7023    3.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    1.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8722    2.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -0.4998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -0.5738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.7705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    2.3204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    2.3204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2689   -2.7214    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
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   10.5087    2.9169    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
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  7  8  1  0  0  0  0
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  7 30  1  1  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  6  0  0  0
  9 15  1  0  0  0  0
  9 21  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  1  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  1  0  0  0
 16 42  1  0  0  0  0
 17 23  2  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 22  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 26  1  0  0  0  0
 22 25  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 25  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 28  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
M  ISO  6  54   2  55   2  56   2  60   2  61   2  62   2
M  END
> <PUBCHEM_COMPOUND_CID>
71749936

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
767

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAAAAAAD0SAgAACCAAABACIAqDSCAIAAAAgAAAACAFAAEgAABIAAQQCAAAEgAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(6R,8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-6-(trideuteriomethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2,2-trideuterioacetate

> <PUBCHEM_IUPAC_CAS_NAME>
2,2,2-trideuterioacetic acid [(6R,8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-6-(trideuteriomethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(6R,8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-6-(trideuteriomethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2,2-trideuterioacetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(6R,8R,9S,10R,13S,14S,17R)-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-6-(trideuteriomethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2,2-trideuterioethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2,2-trideuterioacetic acid [(6R,8R,9S,10R,13S,14S,17R)-17-acetyl-3-keto-10,13-dimethyl-6-(trideuteriomethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3/t14-,18-,19+,20+,22-,23+,24+/m1/s1/i1D3,3D3

> <PUBCHEM_IUPAC_INCHIKEY>
PSGAAPLEWMOORI-WIYYXFBHSA-N

> <PUBCHEM_XLOGP3>
4.1

> <PUBCHEM_EXACT_MASS>
392.283

> <PUBCHEM_MOLECULAR_FORMULA>
C24H34O4

> <PUBCHEM_MOLECULAR_WEIGHT>
392.569

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)C)C4(C1=CC(=O)CC4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C([2H])([2H])[C@@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)OC(=O)C([2H])([2H])[2H])C)[C@@]4(C1=CC(=O)CC4)C

> <PUBCHEM_CACTVS_TPSA>
60.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.283

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
6

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  1  6
10  20  5
16  24  5
5  18  5
6  29  6
7  30  5
8  31  6

$$$$
71749935
  -OEChem-03101714282D

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 34 36  1  0  0  0  0
 34 71  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  1  0  0  0
 35 72  1  0  0  0  0
 36 73  1  0  0  0  0
M  ISO  3  63   2  64   2  65   2
M  END
> <PUBCHEM_COMPOUND_CID>
71749935

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1020

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAYAAAAA0YIEAAAAAAGDAAAAAGgAACAAAD1SwgAMCCAAABgCIAqDSCAIAAAAgAAAACAFAAEgREBYAAQQiQAAFoAAPAQPK7PzPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S,4S,5R,6S)-6-[[(6R,8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-6-(trideuteriomethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,4S,5R,6S)-6-[[(6R,8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-6-(trideuteriomethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S,3S,4S,5R,6S)-6-[[(6R,8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-6-(trideuteriomethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,4S,5R,6S)-6-[[(6R,8R,9S,10R,13S,14S,17R)-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-6-(trideuteriomethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S,4S,5R,6S)-6-[[(6R,8R,9S,10R,13S,14S,17R)-17-acetyl-3-keto-10,13-dimethyl-6-(trideuteriomethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H40O9/c1-13-11-16-17(26(3)8-5-15(30)12-19(13)26)6-9-27(4)18(16)7-10-28(27,14(2)29)37-25-22(33)20(31)21(32)23(36-25)24(34)35/h12-13,16-18,20-23,25,31-33H,5-11H2,1-4H3,(H,34,35)/t13-,16-,17+,18+,20+,21+,22-,23+,25+,26-,27+,28+/m1/s1/i1D3

> <PUBCHEM_IUPAC_INCHIKEY>
YKJGKCXJQSKUKI-FHEPDNDWSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
523.286

> <PUBCHEM_MOLECULAR_FORMULA>
C28H40O9

> <PUBCHEM_MOLECULAR_WEIGHT>
523.637

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2C(CCC3(C2CCC3(C(=O)C)OC4C(C(C(C(O4)C(=O)O)O)O)O)C)C5(C1=CC(=O)CC5)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C([2H])([2H])[C@@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)C)[C@@]5(C1=CC(=O)CC5)C

> <PUBCHEM_CACTVS_TPSA>
151

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
523.286

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
12

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
3

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  1  6
30  1  5
10  23  5
11  38  6
12  39  5
13  40  6
15  25  5
21  29  5
35  37  5
33  5  6
34  6  5
36  7  6

$$$$
71749934
  -OEChem-03101714282D

 77 81  0     1  0  0  0  0  0999 V2000
    6.8671   -2.3968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7453   -1.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.3968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    5.7068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.3968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.3968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.3968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.8968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1751   -0.4516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3650    0.1348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4678    1.1295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3807    1.5378    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671   -1.3968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5037    2.5721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0879   -0.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5633   -0.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1907    0.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6148    1.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8730   -1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7139    2.7641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6647    3.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1368   -0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5041    2.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3092    1.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8181   -1.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6323    4.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7679    4.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9016    3.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.8968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7584    4.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0260   -2.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.8968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -4.3968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -2.8968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -3.8968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -2.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6276    0.5575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6946    0.7764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1592    1.8788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2389   -0.6446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063    0.0010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2513    0.0827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9978   -0.7070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7870    0.7815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4615    1.5091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    1.8909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511    1.1660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2668   -1.5278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9387   -2.0142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1494    2.5076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9669   -1.3219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331   -0.8955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3067   -0.1293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6428    2.3878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1232    3.0253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9418    1.4801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8086    1.6121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6766    2.4789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2264    3.8920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9088    4.6244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2643    4.6311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2632    3.8510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3980    3.7090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5400    2.8437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.2768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4196   -2.8129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1549   -3.2904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6325   -2.5550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.5168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.7068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.0168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.7068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.0168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  6  0  0  0
 30  1  1  1  0  0  0
  2 26  2  0  0  0  0
  3 30  1  0  0  0  0
  3 35  1  0  0  0  0
  4 31  2  0  0  0  0
 33  5  1  6  0  0  0
  5 74  1  0  0  0  0
 34  6  1  1  0  0  0
  6 75  1  0  0  0  0
 36  7  1  6  0  0  0
  7 76  1  0  0  0  0
  8 37  1  0  0  0  0
  8 77  1  0  0  0  0
  9 37  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 23  1  1  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 38  1  6  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 39  1  1  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 40  1  6  0  0  0
 14 20  1  0  0  0  0
 14 26  1  0  0  0  0
 15 22  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  1  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 20  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 21  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 22  1  0  0  0  0
 21 29  1  6  0  0  0
 21 51  1  0  0  0  0
 22 28  2  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 27  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 32  1  0  0  0  0
 27 31  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 31  1  0  0  0  0
 28 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 30 33  1  0  0  0  0
 30 66  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 33 34  1  0  0  0  0
 33 70  1  0  0  0  0
 34 36  1  0  0  0  0
 34 71  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  1  0  0  0
 35 72  1  0  0  0  0
 36 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71749934

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1020

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAYAAAAA0YIEAAAAAAGDAAAAAGgAACAAAD1SwgAMCCAAABgCIAqDSCAIAAAAgAAAACAFAAEgREBYAAQQiQAAFoAAPAQPK7PzPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S,4S,5R,6S)-6-[[(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,4S,5R,6S)-6-[[(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S,3S,4S,5R,6S)-6-[[(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,4S,5R,6S)-6-[[(6S,8R,9S,10R,13S,14S,17R)-17-ethanoyl-6,10,13-trimethyl-3-oxidanylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S,4S,5R,6S)-6-[[(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-3-keto-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H40O9/c1-13-11-16-17(26(3)8-5-15(30)12-19(13)26)6-9-27(4)18(16)7-10-28(27,14(2)29)37-25-22(33)20(31)21(32)23(36-25)24(34)35/h12-13,16-18,20-23,25,31-33H,5-11H2,1-4H3,(H,34,35)/t13-,16+,17-,18-,20-,21-,22+,23-,25-,26+,27-,28-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YKJGKCXJQSKUKI-BLGPHPEZSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
520.267

> <PUBCHEM_MOLECULAR_FORMULA>
C28H40O9

> <PUBCHEM_MOLECULAR_WEIGHT>
520.619

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2C(CCC3(C2CCC3(C(=O)C)OC4C(C(C(C(O4)C(=O)O)O)O)O)C)C5(C1=CC(=O)CC5)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)C)[C@@]5(C1=CC(=O)CC5)C

> <PUBCHEM_CACTVS_TPSA>
151

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
520.267

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
12

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  1  6
30  1  5
10  23  5
11  38  6
12  39  5
13  40  6
15  25  5
21  29  6
35  37  5
33  5  6
34  6  5
36  7  6

$$$$
71749933
  -OEChem-03101714282D

 57 60  0     1  0  0  0  0  0999 V2000
    8.0319    2.6580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465    3.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.4017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    1.4017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271   -0.0983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610    0.4017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -0.1051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    1.7064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271    1.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393    0.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -1.6676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7430   -1.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242    0.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1493    2.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -1.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489   -2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    1.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -0.4435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3972    0.8267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    2.3767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    2.3767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.9843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    1.2940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -0.4699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -0.2122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -1.7202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.0243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.4870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    1.3164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087   -1.9786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    2.4017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    3.0217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    2.4017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.9256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.9410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.8901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    1.5148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.8996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718    0.5163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.1704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4476    3.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.3164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6513   -3.2875    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    6.2689   -2.6652    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.0289   -2.6699    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    9.8090    1.3186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6281    1.6314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3153    2.4505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
  1 50  1  0  0  0  0
  2 20  2  0  0  0  0
  3 24  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  1  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 27  1  1  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  6  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  1  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  1  0  0  0
 15 39  1  0  0  0  0
 16 22  2  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 25  1  0  0  0  0
 21 24  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 24  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
M  ISO  3  52   2  53   2  54   2
M  END
> <PUBCHEM_COMPOUND_CID>
71749933

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
664

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAAD0SAgAACAAAAAgCIAqBSAAIAAAAgAAAACAFAAEgAABIAAQAAQAAEgAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6R,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-6-(trideuteriomethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(6R,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-6-(trideuteriomethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(6R,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-6-(trideuteriomethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6R,8R,9S,10R,13S,14S,17R)-17-ethanoyl-10,13-dimethyl-17-oxidanyl-6-(trideuteriomethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6R,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-6-(trideuteriomethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16-,17+,18+,20-,21+,22+/m1/s1/i1D3

> <PUBCHEM_IUPAC_INCHIKEY>
FRQMUZJSZHZSGN-NRIWUXOLSA-N

> <PUBCHEM_XLOGP3>
3.5

> <PUBCHEM_EXACT_MASS>
347.254

> <PUBCHEM_MOLECULAR_FORMULA>
C22H32O3

> <PUBCHEM_MOLECULAR_WEIGHT>
347.513

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2C(CCC3(C2CCC3(C(=O)C)O)C)C4(C1=CC(=O)CC4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C([2H])([2H])[C@@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)O)C)[C@@]4(C1=CC(=O)CC4)C

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
347.254

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
3

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  1  6
15  23  5
4  26  6
5  17  5
6  27  5
7  28  6
8  19  5

$$$$
71749110
  -OEChem-03101714282D

 63 66  0     1  0  0  0  0  0999 V2000
    8.0319    1.7727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1484   -3.4170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423    1.8367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1931    3.0578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.4837    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    0.5163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271   -0.9837    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.4837    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -0.9905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    0.8211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271    1.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8680   -2.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9204    0.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2415    2.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4996    3.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.3289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.0587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.4913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4490    1.0990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.4087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.3553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.6056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.9097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.4311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.5163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.1363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.0402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.0556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.6294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.0142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2647   -1.0558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6866   -3.7288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4182   -0.2497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2839   -0.3884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4226    0.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0395    3.8365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0839    2.9608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
  1 28  1  0  0  0  0
 17  2  1  1  0  0  0
  2 57  1  0  0  0  0
  3 22  2  0  0  0  0
  4 26  2  0  0  0  0
  5 28  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
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  6 30  1  6  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  1  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
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  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 32  1  6  0  0  0
 10 18  1  0  0  0  0
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 13 35  1  0  0  0  0
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 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 27  1  0  0  0  0
 23 26  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 26  1  0  0  0  0
 25 56  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 29  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71749110

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
814

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAAD0SAgAACCAAABgCIAqDSCAIAAAAgAAAACAFAAEgABBIAAAQCUAAEgAAIEQOIyPCPgAAAAAAAAADAAAYAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(6R,8R,9S,10R,13S,14S,17R)-17-acetyl-6-hydroxy-6,10,13-trimethyl-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(6R,8R,9S,10R,13S,14S,17R)-17-acetyl-6-hydroxy-6,10,13-trimethyl-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(6R,8R,9S,10R,13S,14S,17R)-17-acetyl-6-hydroxy-6,10,13-trimethyl-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(6R,8R,9S,10R,13S,14S,17R)-17-ethanoyl-6,10,13-trimethyl-6-oxidanyl-3-oxidanylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(6R,8R,9S,10R,13S,14S,17R)-17-acetyl-6-hydroxy-3-keto-6,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H34O5/c1-14(25)24(29-15(2)26)11-8-19-17-13-23(5,28)20-12-16(27)6-9-21(20,3)18(17)7-10-22(19,24)4/h12,17-19,28H,6-11,13H2,1-5H3/t17-,18+,19+,21-,22+,23-,24+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BIIFPBLHBAQCTJ-MCLNPTNPSA-N

> <PUBCHEM_XLOGP3>
2.6

> <PUBCHEM_EXACT_MASS>
402.241

> <PUBCHEM_MOLECULAR_FORMULA>
C24H34O5

> <PUBCHEM_MOLECULAR_WEIGHT>
402.531

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1(CCC2C1(CCC3C2CC(C4=CC(=O)CCC34C)(C)O)C)OC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@](C4=CC(=O)CC[C@]34C)(C)O)C)OC(=O)C

> <PUBCHEM_CACTVS_TPSA>
80.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.241

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  1  6
10  21  5
17  2  5
6  30  6
7  19  5
8  31  5
9  32  6

$$$$
71684699
  -OEChem-03101714282D

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   13.3845   -2.4091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6525   -2.4025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4495   -2.4055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3184   -2.5424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5891   -0.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 38  1  0  0  0  0
  2 28  2  0  0  0  0
  3  7  1  0  0  0  0
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  5 40  2  0  0  0  0
  6 47  2  0  0  0  0
  7 31  2  0  0  0  0
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 11 47  1  0  0  0  0
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 11106  1  0  0  0  0
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 45100  1  0  0  0  0
 45101  1  0  0  0  0
 46 48  1  0  0  0  0
 46102  1  0  0  0  0
 46103  1  0  0  0  0
 48 49  1  0  0  0  0
 48104  1  0  0  0  0
 48105  1  0  0  0  0
 49107  1  0  0  0  0
 49108  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71684699

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1320

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/uABAAAAAAAAAAAAAAAAAAeJEAAAwYIAAAAAWAGDAAAAAHgQUAAAADyzlwAaDAALQAAioA6FyEAIAAAAgABAACIF4ABiCQBIggQAUAAAIlgK4AAMYiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[5-[[2-[(E)-(17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]pentyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[5-[[2-[(E)-(17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxy-1-oxoethyl]amino]pentyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

> <PUBCHEM_IUPAC_NAME>
N-[5-[[2-[(E)-(17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]pentyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[5-[2-[(E)-(17-ethanoyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxyethanoylamino]pentyl]-5-(2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[5-[[2-[(E)-(17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]pentyl]-5-(2-keto-1,3,3a,4,6,6a-hexahydrothien[3,4-d]imidazol-4-yl)valeramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C38H59N5O5S/c1-24(44)28-13-14-29-27-12-11-25-21-26(15-17-37(25,2)30(27)16-18-38(28,29)3)43-48-22-34(46)40-20-8-4-7-19-39-33(45)10-6-5-9-32-35-31(23-49-32)41-36(47)42-35/h21,27-32,35H,4-20,22-23H2,1-3H3,(H,39,45)(H,40,46)(H2,41,42,47)/b43-26+

> <PUBCHEM_IUPAC_INCHIKEY>
YDTYUCKIDRPFKB-BCBUBDITSA-N

> <PUBCHEM_XLOGP3>
4.7

> <PUBCHEM_EXACT_MASS>
697.424

> <PUBCHEM_MOLECULAR_FORMULA>
C38H59N5O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
697.98

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=NOCC(=O)NCCCCCNC(=O)CCCCC5C6C(CS5)NC(=O)N6)CCC34C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1CCC2C1(CCC3C2CCC4=C/C(=N/OCC(=O)NCCCCCNC(=O)CCCCC5C6C(CS5)NC(=O)N6)/CCC34C)C

> <PUBCHEM_CACTVS_TPSA>
163

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
697.424

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
49

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
9

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
72

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  20  3
13  24  3
14  21  3
15  19  3
16  27  3
17  28  3
36  38  3
37  39  3
35  8  3

$$$$
71335432
  -OEChem-03101714282D

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 16 50  1  0  0  0  0
 17 20  1  0  0  0  0
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 17 51  1  0  0  0  0
 18 20  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 23  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 23  1  0  0  0  0
 22 28  2  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 27  1  0  0  0  0
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 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 30  1  0  0  0  0
 27 29  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 29  1  0  0  0  0
 28 70  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 32 75  1  0  0  0  0
 33 34  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 79  1  0  0  0  0
 36 38  1  0  0  0  0
 36 80  1  0  0  0  0
 36 81  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 39 42  1  0  0  0  0
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 40 43  2  0  0  0  0
 40 83  1  0  0  0  0
 41 84  1  0  0  0  0
 41 85  1  0  0  0  0
 41 86  1  0  0  0  0
 42 44  2  0  0  0  0
 42 87  1  0  0  0  0
 43 44  1  0  0  0  0
 43 88  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71335432

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1190

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PAAAAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGDBAAAAHgAQCAAADzzhmAYyDoLABgCIAqHSGAACAAAgIAAIiIGOCMgKJjKCkTOHcAAk1hGYmQe/zPDPoAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl) 4-[[1-[(4-hydroxyphenyl)methyl]-2-methoxy-2-oxo-ethyl]amino]-4-oxo-butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl) ester

> <PUBCHEM_IUPAC_NAME>
(17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl) 4-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(17-ethanoyl-10,13-dimethyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl) 4-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[1-(4-hydroxybenzyl)-2-keto-2-methoxy-ethyl]amino]-4-keto-butyric acid (17-acetyl-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C35H45NO8/c1-20(37)26-11-12-27-25-10-7-22-18-24(39)15-16-34(22,2)32(25)29(19-35(26,27)3)44-31(41)14-13-30(40)36-28(33(42)43-4)17-21-5-8-23(38)9-6-21/h5-6,8-9,18,25-29,32,38H,7,10-17,19H2,1-4H3,(H,36,40)

> <PUBCHEM_IUPAC_INCHIKEY>
IHMMGUGHXAYMNJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.7

> <PUBCHEM_EXACT_MASS>
607.315

> <PUBCHEM_MOLECULAR_FORMULA>
C35H45NO8

> <PUBCHEM_MOLECULAR_WEIGHT>
607.744

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)OC(=O)CCC(=O)NC(CC5=CC=C(C=C5)O)C(=O)OC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)OC(=O)CCC(=O)NC(CC5=CC=C(C=C5)O)C(=O)OC)C

> <PUBCHEM_CACTVS_TPSA>
136

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
607.315

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
60

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  1  3
10  21  3
11  18  3
12  19  3
13  16  3
14  25  3
17  26  3
35  36  3
38  39  8
38  40  8
39  42  8
40  43  8
42  44  8
43  44  8

$$$$
71309321
  -OEChem-03101714282D

 53 56  0     1  0  0  0  0  0999 V2000
    9.0465    2.8020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.0838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    0.9162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271   -0.5838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.0838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -0.5907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    1.2209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1493    1.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    1.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -0.9291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.0031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.3412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1487    1.8109    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.8911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.8911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.4988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.8085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -0.9555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -0.6978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.2057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.5098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.0014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.8309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.9162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.5362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.9162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9572   -2.6888    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.3372   -2.6912    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.4401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.4554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.4045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    1.0293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.4141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2564   -0.5474    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.5725   -0.0141    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.8020    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   10.6281    1.1458    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   10.3153    1.9649    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    9.8090    0.8330    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  6  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  1  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  1  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  6  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  1  0  0  0
  8 13  1  0  0  0  0
  8 19  1  1  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  2  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 20  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
M  ISO  8  27   2  41   2  42   2  48   2  49   2  50   2  51   2  52   2
M  ISO  1  53   2
M  END
> <PUBCHEM_COMPOUND_CID>
71309321

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
589

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAQMIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,13S,14S,17S)-2,2,4,6,6,17-hexadeuterio-10,13-dimethyl-17-(2,2,2-trideuterioacetyl)-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,10R,13S,14S,17S)-2,2,4,6,6,17-hexadeuterio-10,13-dimethyl-17-(2,2,2-trideuterio-1-oxoethyl)-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(8S,9S,10R,13S,14S,17S)-2,2,4,6,6,17-hexadeuterio-10,13-dimethyl-17-(2,2,2-trideuterioacetyl)-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,10R,13S,14S,17S)-2,2,4,6,6,17-hexadeuterio-10,13-dimethyl-17-(2,2,2-trideuterioethanoyl)-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,10R,13S,14S,17S)-2,2,4,6,6,17-hexadeuterio-10,13-dimethyl-17-(2,2,2-trideuterioacetyl)-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1/i1D3,4D2,8D2,12D,17D

> <PUBCHEM_IUPAC_INCHIKEY>
RJKFOVLPORLFTN-PQIPVKAESA-N

> <PUBCHEM_XLOGP3>
3.9

> <PUBCHEM_EXACT_MASS>
323.281

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30O2

> <PUBCHEM_MOLECULAR_WEIGHT>
323.524

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C1=C2[C@](CC(C1=O)([2H])[2H])([C@H]3CC[C@]4([C@H]([C@@H]3CC2([2H])[2H])CC[C@]4([2H])C(=O)C([2H])([2H])[2H])C)C

> <PUBCHEM_CACTVS_TPSA>
34.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
323.281

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
9

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  24  6
4  15  5
5  25  5
6  26  6
7  18  5
8  19  5

$$$$
69824606
  -OEChem-03101714282D

 62 65  0     1  0  0  0  0  0999 V2000
    8.0319    1.8387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423    1.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1931    3.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.5824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.4176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.9176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.4176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    0.8871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7510   -0.9245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.4869    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7430   -1.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3340    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489   -3.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9204    0.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2415    2.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4996    3.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.0074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.4747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.2893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.8436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.4971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087   -2.7979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.5824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.1063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.1216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.6955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.0803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.3031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.9897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289   -3.4893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6513   -4.1069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2689   -3.4845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4182   -0.1837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2839   -0.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4226    0.5434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9152    3.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0395    3.9026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0839    3.0269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  1  0  0  0
  1 27  1  0  0  0  0
  2 21  2  0  0  0  0
  3 25  2  0  0  0  0
  4 27  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  1  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 29  1  6  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 30  1  1  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  6  0  0  0
  9 15  1  0  0  0  0
  9 21  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  1  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 16 42  1  0  0  0  0
 17 23  2  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 22  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 26  1  0  0  0  0
 22 25  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 25  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 28  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69824606

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
767

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAAAAAAD0SAgAACCAAABACIAqDSCAIAAAAgAAAACAFAAEgAABIAAQQCAAAEgAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8R,9S,10R,13S,14S,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(8R,9S,10R,13S,14S,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(8R,9S,10R,13S,14S,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8R,9S,10R,13S,14S,17S)-17-ethanoyl-6,10,13-trimethyl-3-oxidanylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(8R,9S,10R,13S,14S,17S)-17-acetyl-3-keto-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3/t14?,18-,19+,20+,22-,23+,24-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PSGAAPLEWMOORI-UOHNGVEBSA-N

> <PUBCHEM_XLOGP3>
4.1

> <PUBCHEM_EXACT_MASS>
386.246

> <PUBCHEM_MOLECULAR_FORMULA>
C24H34O4

> <PUBCHEM_MOLECULAR_WEIGHT>
386.532

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)C)C4(C1=CC(=O)CC4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CC(=O)CC4)C

> <PUBCHEM_CACTVS_TPSA>
60.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.246

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  1  5
10  20  5
16  24  3
5  18  5
6  29  6
7  30  5
8  31  6

$$$$
68491784
  -OEChem-03101714282D

 53 56  0     1  0  0  0  0  0999 V2000
    8.0319    1.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    1.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.6062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931   -0.3938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.8938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.3938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271    1.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393    0.9109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -0.9007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610    0.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1493    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9229    0.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465    2.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.1888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.4985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.2655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.6062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.2262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.6062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0836   -2.2391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.1455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.7193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.1041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6475   -3.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4476    2.3225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.2792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.9659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2329   -0.4308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2329    0.6431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6632    2.5557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9828    3.1087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4298    2.4282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
  1 45  1  0  0  0  0
  2 19  2  0  0  0  0
  3 24  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  1  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 26  1  6  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 27  1  1  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  6  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  1  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 23  2  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 20  2  0  0  0  0
 15 38  1  0  0  0  0
 16 20  1  0  0  0  0
 16 22  2  0  0  0  0
 17 21  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 25  1  0  0  0  0
 20 44  1  0  0  0  0
 21 24  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 24  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68491784

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
744

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwQIAAAAAAAGCAAAAAGgAACAAAD0SAgAACAAAAAgCIAqBSAAIAAAAgAAAICAFAAEgIBBIAAQAAQAAEgAAIkQOIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-16-methylene-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-16-methylene-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-16-methylidene-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,10R,13S,14S,17R)-17-ethanoyl-10,13-dimethyl-16-methylidene-17-oxidanyl-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-16-methylene-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H28O3/c1-13-11-19-17-6-5-15-12-16(24)7-9-20(15,3)18(17)8-10-21(19,4)22(13,25)14(2)23/h5-6,12,17-19,25H,1,7-11H2,2-4H3/t17-,18+,19+,20+,21+,22+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OWNBTLWHDRNFKF-GUCLMQHLSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
340.204

> <PUBCHEM_MOLECULAR_FORMULA>
C22H28O3

> <PUBCHEM_MOLECULAR_WEIGHT>
340.463

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1(C(=C)CC2C1(CCC3C2C=CC4=CC(=O)CCC34C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@]1(C(=C)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=CC4=CC(=O)CC[C@]34C)C)O

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
340.204

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
14

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  1  6
10  18  5
4  14  5
5  26  6
6  27  5
7  28  6

$$$$
59476914
  -OEChem-03101714282D

 54 57  0     1  0  0  0  0  0999 V2000
    8.0319    2.1725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465    2.8020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.9162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.0838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.5838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.0838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    1.2209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -0.5907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1493    1.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    1.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -0.9291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.0031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.3412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.8911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.8911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.4988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.8085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -0.9555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -0.6978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.0014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.8309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.2057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.5098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.9162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.5362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.9162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9572   -2.6888    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.3372   -2.6912    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.4401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.4554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.4045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    1.0293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.4141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4476    2.6325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2564   -0.5474    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.5725   -0.0141    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.8020    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   10.6281    1.1458    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   10.3153    1.9649    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    9.8090    0.8330    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  1 48  1  0  0  0  0
  2 20  2  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  1  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 26  1  1  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  6  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  1  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 17  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  2  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 23  1  0  0  0  0
 22 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
M  ISO  8  41   2  42   2  49   2  50   2  51   2  52   2  53   2  54   2
M  END
> <PUBCHEM_COMPOUND_CID>
59476914

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
635

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAAD0SAgAACAAAAAgCIAqBSAAIAAAAgAAAACAFAAEgAABIAAQAAQAAEgAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,10R,13S,14S,17R)-2,2,4,6,6-pentadeuterio-17-hydroxy-10,13-dimethyl-17-(2,2,2-trideuterioacetyl)-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,10R,13S,14S,17R)-2,2,4,6,6-pentadeuterio-17-hydroxy-10,13-dimethyl-17-(2,2,2-trideuterio-1-oxoethyl)-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(8R,9S,10R,13S,14S,17R)-2,2,4,6,6-pentadeuterio-17-hydroxy-10,13-dimethyl-17-(2,2,2-trideuterioacetyl)-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,10R,13S,14S,17R)-2,2,4,6,6-pentadeuterio-10,13-dimethyl-17-oxidanyl-17-(2,2,2-trideuterioethanoyl)-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,10R,13S,14S,17R)-2,2,4,6,6-pentadeuterio-17-hydroxy-10,13-dimethyl-17-(2,2,2-trideuterioacetyl)-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1/i1D3,4D2,6D2,12D

> <PUBCHEM_IUPAC_INCHIKEY>
DBPWSSGDRRHUNT-LDLLURODSA-N

> <PUBCHEM_XLOGP3>
3.2

> <PUBCHEM_EXACT_MASS>
338.27

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30O3

> <PUBCHEM_MOLECULAR_WEIGHT>
338.517

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C1=C2[C@](CC(C1=O)([2H])[2H])([C@H]3CC[C@]4([C@H]([C@@H]3CC2([2H])[2H])CC[C@@]4(C(=O)C([2H])([2H])[2H])O)C)C

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
338.27

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
8

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  1  6
4  15  5
5  25  6
6  26  5
7  27  6
9  19  5

$$$$
57469731
  -OEChem-03101714282D

 57 60  0     1  0  0  0  0  0999 V2000
    4.7950    1.5348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    3.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.0348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    1.0348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.4652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610    0.0348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -0.4720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.0348    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3393    1.3396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -0.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.0344    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7430   -1.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242    0.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    2.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489   -3.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    2.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -0.8104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -0.8845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.4598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    2.0098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    2.0098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.6548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    1.7789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -0.8368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -0.5791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.0871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.3912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.9496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087   -2.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    2.0348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.6548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    2.0348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.5587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.5741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.5232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    1.1480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.5328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718    0.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.5372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.6833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289   -3.0368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6513   -3.6544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2689   -3.0320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    2.1548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    1.8896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    2.6242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    3.1030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 54  1  0  0  0  0
  2 20  2  0  0  0  0
  3 24  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  6  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  1  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 27  1  1  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  6  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  1  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 20  1  1  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 15 39  1  0  0  0  0
 16 22  2  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 25  1  0  0  0  0
 21 24  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 24  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57469731

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
650

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAEBIAAQAAQAAEgAAIAQOIzPDPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,13S,14S,17S)-17-acetyl-11-hydroxy-6,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,10R,13S,14S,17S)-17-acetyl-11-hydroxy-6,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(8S,9S,10R,13S,14S,17S)-17-acetyl-11-hydroxy-6,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,10R,13S,14S,17S)-17-ethanoyl-6,10,13-trimethyl-11-oxidanyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,10R,13S,14S,17S)-17-acetyl-11-hydroxy-6,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3/t12?,15-,16+,17-,19?,20+,21-,22+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GZENKSODFLBBHQ-OLSSDQPTSA-N

> <PUBCHEM_XLOGP3>
2.7

> <PUBCHEM_EXACT_MASS>
344.235

> <PUBCHEM_MOLECULAR_FORMULA>
C22H32O3

> <PUBCHEM_MOLECULAR_WEIGHT>
344.495

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)CC4)C)O)C)C(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C[C@H]2[C@@H]3CC[C@@H]([C@]3(CC([C@@H]2[C@@]4(C1=CC(=O)CC4)C)O)C)C(=O)C

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.235

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  1  3
11  20  5
15  23  3
4  26  6
5  17  5
6  27  5
7  28  6
8  19  5

$$$$
57404174
  -OEChem-03101714282D

112115  0     1  0  0  0  0  0999 V2000
    4.3047   -1.8855    0.0000 Gd  0  2  0  0  0  0  0  0  0  0  0  0
    3.9227   -2.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8047   -1.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5699   -2.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9777   -4.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459    0.8870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9295    0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9223    0.4485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1079    3.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3808   -1.5028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2286   -1.5028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3047    0.7276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0198   -3.6810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9912   -2.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256   -1.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9982   -0.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6113   -0.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5617   -2.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2250   -1.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3808    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653   -2.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4871   -4.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2286    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8047   -0.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9991   -3.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7968   -0.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0634    2.1930    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.3520    3.1504    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.3255    3.3792    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7932   -0.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0103    2.6505    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.0694    2.1743    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.0279    2.8732    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.7482    1.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7217    1.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5340    3.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7429    3.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6107    4.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3649   -0.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7747    1.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3362    3.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6228    4.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7525    2.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7319    1.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4977    1.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3613   -0.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8124    2.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3905    4.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5013    1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1335    3.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9331    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3504   -3.0570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688   -3.3044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1871   -1.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063   -0.2015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063   -0.9563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3505   -1.3882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9068   -2.0208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9083   -3.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1309   -2.7290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1032   -0.9563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1032   -0.2015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658   -2.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875   -1.8486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2999    0.9597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662    0.4259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7917   -2.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0076   -3.4570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2333   -4.6003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9963   -4.3883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8433    0.4259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3095    0.9597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9559   -0.1681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2343   -0.5066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4671    3.7596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9279    3.5257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4314    2.1955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6340   -1.4516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3556   -1.1131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3615    1.6274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2296    1.1246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9927    0.8946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7566    1.0741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3374    1.6199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9380    4.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1087    4.1665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4214    3.6434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5695    4.9996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9941    4.4462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1811    1.4145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5958    0.6419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3683    1.0566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5241    0.5673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8025    0.2289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1406    4.9681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3754    5.1956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2269    1.7366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9867    1.4915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1397    2.1015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5484    1.3257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3241    1.7344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2022   -0.7161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9238   -0.3777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8393    1.6780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4273    2.2180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5671    4.7187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6604    2.0381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9388    1.6997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0923    1.3027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3706    0.9643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 15  1  0  0  0  0
  2 53  1  0  0  0  0
  3 25  1  0  0  0  0
  3 55  1  0  0  0  0
  4 26  1  0  0  0  0
  4 54  1  0  0  0  0
  5 15  2  0  0  0  0
  6 26  2  0  0  0  0
  7 25  2  0  0  0  0
  8 50  1  0  0  0  0
  8 52  1  0  0  0  0
  9 46  2  0  0  0  0
 10 51  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 26  1  0  0  0  0
 16 22  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 17 21  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 24  1  0  0  0  0
 18 62  1  0  0  0  0
 18 63  1  0  0  0  0
 19 23  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 20 27  1  0  0  0  0
 20 64  1  0  0  0  0
 20 65  1  0  0  0  0
 21 66  1  0  0  0  0
 21 67  1  0  0  0  0
 22 68  1  0  0  0  0
 22 69  1  0  0  0  0
 23 70  1  0  0  0  0
 23 71  1  0  0  0  0
 24 72  1  0  0  0  0
 24 73  1  0  0  0  0
 27 31  1  0  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
 28 29  1  0  0  0  0
 28 33  1  0  0  0  0
 28 35  1  0  0  0  0
 28 41  1  0  0  0  0
 29 30  1  0  0  0  0
 29 37  1  0  0  0  0
 29 76  1  0  0  0  0
 30 32  1  0  0  0  0
 30 39  1  0  0  0  0
 30 77  1  0  0  0  0
 31 40  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 32 34  1  0  0  0  0
 32 36  1  0  0  0  0
 32 78  1  0  0  0  0
 33 38  1  0  0  0  0
 33 46  1  0  0  0  0
 33 81  1  0  0  0  0
 34 42  1  0  0  0  0
 34 44  1  0  0  0  0
 34 45  1  0  0  0  0
 35 36  1  0  0  0  0
 35 82  1  0  0  0  0
 35 83  1  0  0  0  0
 36 84  1  0  0  0  0
 36 85  1  0  0  0  0
 37 38  1  0  0  0  0
 37 86  1  0  0  0  0
 37 87  1  0  0  0  0
 38 88  1  0  0  0  0
 38 89  1  0  0  0  0
 39 43  1  0  0  0  0
 39 90  1  0  0  0  0
 39 91  1  0  0  0  0
 40 47  1  0  0  0  0
 40 95  1  0  0  0  0
 40 96  1  0  0  0  0
 41 92  1  0  0  0  0
 41 93  1  0  0  0  0
 41 94  1  0  0  0  0
 42 43  1  0  0  0  0
 42 49  2  0  0  0  0
 43 97  1  0  0  0  0
 43 98  1  0  0  0  0
 44 48  1  0  0  0  0
 44 99  1  0  0  0  0
 44100  1  0  0  0  0
 45101  1  0  0  0  0
 45102  1  0  0  0  0
 45103  1  0  0  0  0
 46 50  1  0  0  0  0
 47 52  1  0  0  0  0
 47104  1  0  0  0  0
 47105  1  0  0  0  0
 48 51  1  0  0  0  0
 48106  1  0  0  0  0
 48107  1  0  0  0  0
 49 51  1  0  0  0  0
 49108  1  0  0  0  0
 50109  1  0  0  0  0
 50110  1  0  0  0  0
 52111  1  0  0  0  0
 52112  1  0  0  0  0
M  CHG  1   1   2
M  END
> <PUBCHEM_COMPOUND_CID>
57404174

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1300

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/vAAAAAAAAAAAAAAgAABYAYAAAAAwYIAABYsWLHjwAAAAHgAACAAADwThgAYCCAMABgCIAqBSGAIAAAAgAAAACAFIAEgAQBIAgQQWAAAEhgCIAQOYyPCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
10-[6-[2-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-oxo-ethoxy]hexyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid;gadolinium(2+)

> <PUBCHEM_IUPAC_CAS_NAME>
10-[6-[2-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]hexyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid;gadolinium(2+)

> <PUBCHEM_IUPAC_NAME>
10-[6-[2-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]hexyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid;gadolinium(2+)

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
10-[6-[2-(10,13-dimethyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-oxidanylidene-ethoxy]hexyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid;gadolinium(2+)

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
gadolinium(2+);10-[6-[2-keto-2-(3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethoxy]hexyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C38H60N4O9.Gd/c1-37-13-11-28(43)25-27(37)7-8-29-30-9-10-32(38(30,2)14-12-31(29)37)33(44)26-51-24-6-4-3-5-15-39-16-18-40(34(45)46)20-22-42(36(49)50)23-21-41(19-17-39)35(47)48;/h25,29-32H,3-24,26H2,1-2H3,(H,45,46)(H,47,48)(H,49,50);/q;+2

> <PUBCHEM_IUPAC_INCHIKEY>
CFZJJXDNKFQYMZ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
874.36

> <PUBCHEM_MOLECULAR_FORMULA>
C38H60GdN4O9+2

> <PUBCHEM_MOLECULAR_WEIGHT>
874.167

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2C(=O)COCCCCCCN4CCN(CCN(CCN(CC4)C(=O)O)C(=O)O)C(=O)O)CCC5=CC(=O)CCC35C.[Gd+2]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CCC3C(C1CCC2C(=O)COCCCCCCN4CCN(CCN(CCN(CC4)C(=O)O)C(=O)O)C(=O)O)CCC5=CC(=O)CCC35C.[Gd+2]

> <PUBCHEM_CACTVS_TPSA>
168

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
874.36

> <PUBCHEM_TOTAL_CHARGE>
2

> <PUBCHEM_HEAVY_ATOM_COUNT>
52

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
6

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
90

> <PUBCHEM_NONSTANDARDBOND>
1  11  6
1  12  6
1  2  6
1  3  6
1  4  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
28  41  3
29  37  3
30  39  3
32  36  3
33  46  3
34  45  3

$$$$
57357615
  -OEChem-03101714282D

 60 63  0     1  0  0  0  0  0999 V2000
    5.6489   -3.4869    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9872    1.1560    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0319    1.8387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423    1.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1931    3.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.5824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.4176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.9176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.4176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    0.8871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271    1.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -0.9245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393   -0.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7587    0.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2415    2.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4996    3.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9256    1.5573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.2893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.4747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.4971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.5824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2927   -0.0411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0836   -2.2629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.6955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.0803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.3031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.9897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4519    0.5200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0667    1.2178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4182   -0.1837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2839   -0.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4226    0.5434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9152    3.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0395    3.9026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0839    3.0269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 26  1  0  0  0  0
 11  3  1  6  0  0  0
  3 29  1  0  0  0  0
  4 22  2  0  0  0  0
  5 27  2  0  0  0  0
  6 29  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  1  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 31  1  6  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 32  1  1  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 33  1  6  0  0  0
 11 16  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 18  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  1  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 24  1  0  0  0  0
 18 26  1  6  0  0  0
 18 45  1  0  0  0  0
 19 23  2  0  0  0  0
 19 46  1  0  0  0  0
 20 23  1  0  0  0  0
 20 25  2  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 28  1  0  0  0  0
 24 27  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 27  1  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 30  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57357615

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
876

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAGAAAAAAAAAAAAAAAAAYAAAAAwQIAAAAAAAGCAAAAAGgIAAAAAD0eAgEACCAAABACIAqDSCAIAAAAgAAAACAFAAkgIABIBAAQCAAAEgAAIgQOIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S,8R,9S,10S,13S,14S,17R)-17-acetyl-6-chloro-1-(chloromethyl)-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(1S,8R,9S,10S,13S,14S,17R)-17-acetyl-6-chloro-1-(chloromethyl)-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(1S,8R,9S,10S,13S,14S,17R)-17-acetyl-6-chloro-1-(chloromethyl)-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1S,8R,9S,10S,13S,14S,17R)-6-chloranyl-1-(chloromethyl)-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(1S,8R,9S,10S,13S,14S,17R)-17-acetyl-6-chloro-1-(chloromethyl)-3-keto-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H30Cl2O4/c1-13(27)24(30-14(2)28)8-6-18-17-11-21(26)20-10-16(29)9-15(12-25)23(20,4)19(17)5-7-22(18,24)3/h10-11,15,17-19H,5-9,12H2,1-4H3/t15-,17+,18+,19+,22+,23-,24+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MFEGXCLQSLHLPH-HAJWRMEISA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
452.152

> <PUBCHEM_MOLECULAR_FORMULA>
C24H30Cl2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
453.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)CC(C34C)CCl)Cl)C)OC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)C[C@@H]([C@]34C)CCl)Cl)C)OC(=O)C

> <PUBCHEM_CACTVS_TPSA>
60.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
452.152

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  33  6
13  21  5
18  26  6
11  3  6
7  17  5
8  31  6
9  32  5

$$$$
57357342
  -OEChem-03101714282D

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  2 26  2  0  0  0  0
  3 29  2  0  0  0  0
  4 31  2  0  0  0  0
  5 34  2  0  0  0  0
  6 37  1  0  0  0  0
  6 41  1  0  0  0  0
  7 37  2  0  0  0  0
  8 44  1  0  0  0  0
  8 89  1  0  0  0  0
  9 34  1  0  0  0  0
 35  9  1  6  0  0  0
  9 78  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 21  1  6  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 45  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 46  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 47  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  1  0  0  0
 15 16  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 20  1  0  0  0  0
 17 26  1  1  0  0  0
 17 51  1  0  0  0  0
 18 20  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 23  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 23  1  0  0  0  0
 22 28  2  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 27  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 30  1  0  0  0  0
 27 29  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 29  1  0  0  0  0
 28 70  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 33 34  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 79  1  0  0  0  0
 36 38  1  0  0  0  0
 36 80  1  0  0  0  0
 36 81  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 39 42  1  0  0  0  0
 39 82  1  0  0  0  0
 40 43  2  0  0  0  0
 40 83  1  0  0  0  0
 41 84  1  0  0  0  0
 41 85  1  0  0  0  0
 41 86  1  0  0  0  0
 42 44  2  0  0  0  0
 42 87  1  0  0  0  0
 43 44  1  0  0  0  0
 43 88  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57357342

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1190

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PAAAAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGDBAAAAHgAQCAAADzzhmAYyDoLABgCIAqHSGAACAAAgIAAIiIGOCMgKJjKCkTOHcAAk1hGYmQe/zPDPoAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(10R,11R,13R,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] 4-[[(1S)-1-[(4-hydroxyphenyl)methyl]-2-methoxy-2-oxo-ethyl]amino]-4-oxo-butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid [(10R,11R,13R,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(10R,11R,13R,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] 4-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(10R,11R,13R,17S)-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] 4-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[(1S)-1-(4-hydroxybenzyl)-2-keto-2-methoxy-ethyl]amino]-4-keto-butyric acid [(10R,11R,13R,17S)-17-acetyl-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C35H45NO8/c1-20(37)26-11-12-27-25-10-7-22-18-24(39)15-16-34(22,2)32(25)29(19-35(26,27)3)44-31(41)14-13-30(40)36-28(33(42)43-4)17-21-5-8-23(38)9-6-21/h5-6,8-9,18,25-29,32,38H,7,10-17,19H2,1-4H3,(H,36,40)/t25?,26-,27?,28+,29-,32?,34+,35+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IHMMGUGHXAYMNJ-NJXXDQPBSA-N

> <PUBCHEM_XLOGP3>
3.7

> <PUBCHEM_EXACT_MASS>
607.315

> <PUBCHEM_MOLECULAR_FORMULA>
C35H45NO8

> <PUBCHEM_MOLECULAR_WEIGHT>
607.744

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)OC(=O)CCC(=O)NC(CC5=CC=C(C=C5)O)C(=O)OC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CCC2[C@]1(C[C@H](C3C2CCC4=CC(=O)CC[C@]34C)OC(=O)CCC(=O)N[C@@H](CC5=CC=C(C=C5)O)C(=O)OC)C

> <PUBCHEM_CACTVS_TPSA>
136

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
607.315

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
60

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  21  6
11  18  3
12  19  3
13  16  3
14  25  5
17  26  5
38  39  8
38  40  8
39  42  8
40  43  8
42  44  8
43  44  8
35  9  6

$$$$
57354866
  -OEChem-03101714282D

 59 62  0     1  0  0  0  0  0999 V2000
    4.7950    0.0491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    1.5486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.5491    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9290    2.5491    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.9290    3.5491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.4509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -1.4509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -1.9509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -1.4509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -1.9578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610   -0.4509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393   -0.1462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -1.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -2.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -2.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -3.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -0.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    0.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    1.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9290    1.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -2.2961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -2.3702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -1.0259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    0.5240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    0.5240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.1691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    0.2932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -2.3226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -2.0649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -3.5728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -2.8769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -1.3656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.5362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    0.5491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.1691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    0.5491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -3.9962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -3.9931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -0.9270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -0.9116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -0.9626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635   -0.3378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.9530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -1.3363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -2.0230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -4.1691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    0.4039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    1.1384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    1.6172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3920    1.2391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
  1 28  1  0  0  0  0
  2 23  2  0  0  0  0
  3 26  2  0  0  0  0
  4 28  1  0  0  0  0
  5  6  3  0  0  0  0
  5 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  6  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 30  1  6  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 31  1  1  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  6  0  0  0
 11 18  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  1  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  1  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 20  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 20  1  0  0  0  0
 18 25  2  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 24  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 26  1  0  0  0  0
 25 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 29  2  3  0  0  0
 29 59  1  0  0  0  0
M  CHG  2   4  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
57354866

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
852

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAHgAIAAAADxThgAYCCAAABACIAqBWQAAACAAgAAAACAEAAEgQABIAAQAAAAAEgAAMAQOIzPDPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[[(8S,9S,10R,11R,13R,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-diazonio-ethenolate

> <PUBCHEM_IUPAC_CAS_NAME>
1-[[(8S,9S,10R,11R,13R,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-diazonioethenolate

> <PUBCHEM_IUPAC_NAME>
1-[[(8S,9S,10R,11R,13R,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-diazonioethenolate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-diazonio-1-[[(8S,9S,10R,11R,13R,14S,17S)-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]ethenolate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[[(8S,9S,10R,11R,13R,14S,17S)-17-acetyl-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-diazonio-ethenolate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H30N2O4/c1-13(26)17-6-7-18-16-5-4-14-10-15(27)8-9-22(14,2)21(16)19(11-23(17,18)3)29-20(28)12-25-24/h10,12,16-19,21H,4-9,11H2,1-3H3/t16-,17+,18-,19+,21+,22-,23-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QEDIRZDBKCRFRF-NPYXLNRTSA-N

> <PUBCHEM_XLOGP3>
4.5

> <PUBCHEM_EXACT_MASS>
398.221

> <PUBCHEM_MOLECULAR_FORMULA>
C23H30N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
398.503

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)OC(=C[N+]#N)[O-])C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)OC(=C[N+]#N)[O-])C

> <PUBCHEM_CACTVS_TPSA>
94.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
398.221

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  1  6
10  32  6
11  22  5
14  23  5
28  29  1
7  19  6
8  30  6
9  31  5

$$$$
56840923
  -OEChem-03101714282D

109116  0     1  0  0  0  0  0999 V2000
   10.6560    6.4176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5595   14.5421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5774    9.4902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0061    2.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1458    3.6133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9704   11.5425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9704   12.5425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1044   11.0425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2384   11.5425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3284   11.0357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9166   12.8472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1044   13.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2384   12.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9166   11.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5003   12.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1205   10.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9704   13.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3204    9.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    9.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3991    5.1623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4015   11.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3991    4.1623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5331    3.6623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3361   12.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2273   13.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6671    4.1623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3454    5.4670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5331    5.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3454    3.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6671    5.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9290    4.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537   11.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3849    9.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5492    2.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3991    6.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4453    9.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7571    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6511    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2058   14.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7491    2.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8303    4.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8136    2.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824    3.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8740    2.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1420    2.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2740    2.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    1.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5420    2.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381    1.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0604   10.6973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8438   10.6232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9745   11.9675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5291   12.9434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5029   13.5174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7059   13.5174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0263   13.1251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6278   12.4348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6656   10.6709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4540   10.9285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9611   11.6278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9611   12.4572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3385    9.4206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7296   10.1165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5904   13.5425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9704   14.1625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3504   13.5425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8251    8.9973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6234    9.0003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4891    3.3171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8098   12.0664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0116   12.0818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2725    3.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9561   12.0308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3409   12.6556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7161   12.0404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4032    4.5873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9579    5.5632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9316    6.1372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1346    6.1372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0943    3.2907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    3.5483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4550    5.7449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0565    5.0546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3898    4.2476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3898    5.0770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2491   11.6571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8420   10.9704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3873    8.8243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7672    2.0404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1583    2.7363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0191    6.1623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3991    6.7823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7791    6.1623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2538    1.6171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0521    1.6202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3337   13.3973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8125   14.1318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0780   14.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2627    6.5454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8422    4.8394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8160    1.4441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3490    4.0078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4123    3.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    0.8046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062    2.4354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 27  1  1  1  0  0  0
  1101  1  0  0  0  0
  2 25  2  0  0  0  0
  3 36  2  0  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
  5 45  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 52  1  6  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  1  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 53  1  1  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 54  1  6  0  0  0
 10 18  1  0  0  0  0
 10 21  1  0  0  0  0
 10 24  1  1  0  0  0
 11 15  1  0  0  0  0
 11 25  1  1  0  0  0
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 12 13  1  0  0  0  0
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 12 57  1  0  0  0  0
 13 58  1  0  0  0  0
 13 59  1  0  0  0  0
 14 15  1  0  0  0  0
 14 60  1  0  0  0  0
 14 61  1  0  0  0  0
 15 62  1  0  0  0  0
 15 63  1  0  0  0  0
 16 19  1  0  0  0  0
 16 64  1  0  0  0  0
 16 65  1  0  0  0  0
 17 66  1  0  0  0  0
 17 67  1  0  0  0  0
 17 68  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  2  0  0  0  0
 19 69  1  0  0  0  0
 19 70  1  0  0  0  0
 20 22  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 35  1  1  0  0  0
 21 32  1  0  0  0  0
 21 72  1  0  0  0  0
 21 73  1  0  0  0  0
 22 23  1  0  0  0  0
 22 29  1  0  0  0  0
 22 71  1  6  0  0  0
 23 26  1  0  0  0  0
 23 34  1  0  0  0  0
 23 74  1  1  0  0  0
 24 75  1  0  0  0  0
 24 76  1  0  0  0  0
 24 77  1  0  0  0  0
 25 39  1  0  0  0  0
 26 30  1  0  0  0  0
 26 37  1  0  0  0  0
 26 78  1  6  0  0  0
 27 31  1  0  0  0  0
 27 79  1  0  0  0  0
 28 30  1  0  0  0  0
 28 80  1  0  0  0  0
 28 81  1  0  0  0  0
 29 31  1  0  0  0  0
 29 82  1  0  0  0  0
 29 83  1  0  0  0  0
 30 84  1  0  0  0  0
 30 85  1  0  0  0  0
 31 86  1  0  0  0  0
 31 87  1  0  0  0  0
 32 36  1  0  0  0  0
 32 88  1  0  0  0  0
 32 89  1  0  0  0  0
 33 36  1  0  0  0  0
 33 90  1  0  0  0  0
 34 38  1  0  0  0  0
 34 91  1  0  0  0  0
 34 92  1  0  0  0  0
 35 93  1  0  0  0  0
 35 94  1  0  0  0  0
 35 95  1  0  0  0  0
 37 40  2  0  0  0  0
 37 41  1  0  0  0  0
 38 40  1  0  0  0  0
 38 96  1  0  0  0  0
 38 97  1  0  0  0  0
 39 98  1  0  0  0  0
 39 99  1  0  0  0  0
 39100  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  2  0  0  0  0
 41102  1  0  0  0  0
 42 44  2  0  0  0  0
 42103  1  0  0  0  0
 43 44  1  0  0  0  0
 43104  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47105  1  0  0  0  0
 48 50  2  0  0  0  0
 48106  1  0  0  0  0
 49 51  2  0  0  0  0
 49107  1  0  0  0  0
 50 51  1  0  0  0  0
 50108  1  0  0  0  0
 51109  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56840923

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1170

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAYMAAAAwYMGDAAAAAGDBQAAAGgAACAAADxSgmAIyDoAABgCIAqDSCAACCAAkIAAIiAEGCMgMNjKENRqCeyCkwBEIqYeIyPCPoAABAAAQAADAAAYAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;benzoic acid [(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,10R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;[(8R,9S,13S,14S,17S)-13-methyl-17-oxidanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;benzoic acid [(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H28O3.C21H30O2/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26;1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3;12,16-19H,4-11H2,1-3H3/t20-,21-,22+,23+,25+;16-,17+,18-,19-,20-,21+/m10/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MVNXVUVQPCKKIA-YMDAVDRCSA-N

> <PUBCHEM_EXACT_MASS>
690.428

> <PUBCHEM_MOLECULAR_FORMULA>
C46H58O5

> <PUBCHEM_MOLECULAR_WEIGHT>
690.965

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C.CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C.C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
80.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
690.428

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
51

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
27  1  5
10  24  5
11  25  5
20  35  5
22  71  6
23  74  5
26  78  6
37  40  8
37  41  8
40  42  8
41  43  8
42  44  8
43  44  8
46  47  8
46  48  8
47  49  8
48  50  8
49  51  8
50  51  8
6  52  6
7  17  5
8  53  5
9  54  6

$$$$
53463701
  -OEChem-03101714282D

113119  0     1  0  0  0  0  0999 V2000
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   12.4375    9.9799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9203   15.9804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0462    0.3660    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   13.3783    7.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1984    5.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1005    4.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6533    7.2904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 57108  1  0  0  0  0
 57109  1  0  0  0  0
 58 60  1  0  0  0  0
 58110  1  0  0  0  0
 59 61  2  0  0  0  0
 59111  1  0  0  0  0
 60112  1  0  0  0  0
 61113  1  0  0  0  0
M  CHG  2  11  -1  15   1
M  END
> <PUBCHEM_COMPOUND_CID>
53463701

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1590

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/PYBAAAAAAAAAAAAAAAAAAYAAAAA8YMGDAAAAAGDx/AAAHwQQAAAADxzhnhYyzvPMFAKoA6XyXHKCiCAlIiAI2KF+bNgOJvLEtZ+HOyjk1hHY6Qe8zPDPoAAAAAACAADAAAYAADQAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-[2-[[2-[(17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl)oxy]acetyl]amino]ethyl]phenyl] 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
10-methyl-9-acridin-10-iumcarboxylic acid [4-[2-[[2-[(17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl)oxy]-1-oxoethyl]amino]ethyl]phenyl] ester;trifluoromethanesulfonate

> <PUBCHEM_IUPAC_NAME>
[4-[2-[[2-[(17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl)oxy]acetyl]amino]ethyl]phenyl] 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-[2-[2-[(17-ethanoyl-10,13-dimethyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl)oxy]ethanoylamino]ethyl]phenyl] 10-methylacridin-10-ium-9-carboxylate;tris(fluoranyl)methanesulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
10-methylacridin-10-ium-9-carboxylic acid [4-[2-[[2-[(17-acetyl-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl)oxy]acetyl]amino]ethyl]phenyl] ester;triflate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C46H50N2O6.CHF3O3S/c1-28(49)36-19-20-37-33-18-15-30-25-31(50)21-23-45(30,2)43(33)40(26-46(36,37)3)53-27-41(51)47-24-22-29-13-16-32(17-14-29)54-44(52)42-34-9-5-7-11-38(34)48(4)39-12-8-6-10-35(39)42;2-1(3,4)8(5,6)7/h5-14,16-17,25,33,36-37,40,43H,15,18-24,26-27H2,1-4H3;(H,5,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
FEZBZGDUFCMDHY-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
876.327

> <PUBCHEM_MOLECULAR_FORMULA>
C47H51F3N2O9S

> <PUBCHEM_MOLECULAR_WEIGHT>
876.985

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)OCC(=O)NCCC5=CC=C(C=C5)OC(=O)C6=C7C=CC=CC7=[N+](C8=CC=CC=C86)C)C.C(F)(F)(F)S(=O)(=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)OCC(=O)NCCC5=CC=C(C=C5)OC(=O)C6=C7C=CC=CC7=[N+](C8=CC=CC=C86)C)C.C(F)(F)(F)S(=O)(=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
168

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
876.327

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
62

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
7

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
30

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  51  8
15  52  8
16  27  3
17  24  3
18  25  3
19  22  3
20  31  3
23  32  3
41  42  8
41  43  8
42  44  8
43  45  8
44  46  8
45  46  8
48  49  8
48  50  8
49  51  8
49  53  8
22  5  3
50  52  8
50  54  8
51  55  8
52  56  8
53  58  8
54  59  8
55  60  8
56  61  8
58  60  8
59  61  8

$$$$
53463468
  -OEChem-03101714282D

 61 65  0     1  0  0  0  0  0999 V2000
    3.3665    2.4400    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0739    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8060    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8650   -2.8570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694   -4.2154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1107    4.5092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3847   -4.5092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326   -0.0600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3665    0.4400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3665    1.4400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0986    0.4400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2165   -1.1015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5000    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0986    1.4400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1145   -1.6293    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2326    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0086    1.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8582   -2.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9646    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9767   -2.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2165    2.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0166    2.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9840   -3.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1145    3.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3515   -3.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5641   -4.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6018   -3.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5557   -3.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6932   -0.3659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0566   -0.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6331    0.7541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6527   -0.8436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6202   -0.1683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    0.5184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2302   -1.6905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6266   -0.9977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0819   -1.2868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9046   -2.0971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    1.3615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6202    2.0482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6546    0.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5016    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2746    1.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6626   -2.6705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5112   -2.4501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2908   -1.6014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    3.2852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6266    2.8776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2302    3.5705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7315   -3.5966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6573   -4.1407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0591   -4.8095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9238   -4.9549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0691   -4.0902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7417   -3.8245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1471   -3.0471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697   -2.6416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  1  0  0  0  0
  4 19  1  0  0  0  0
  4 31  1  0  0  0  0
  5 27  2  0  0  0  0
  6 28  2  0  0  0  0
  7 31  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 34  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 12 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 14 23  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  2  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  1  0  0  0  0
 19 27  1  0  0  0  0
 20 22  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 26  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 29  2  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 28  1  0  0  0  0
 25 51  1  0  0  0  0
 26 28  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 30  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 31 32  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
 32 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53463468

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1020

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OYAAAAAAAAAAAAAAGAAAAYAAAAAwYIAABgAAAGDAAAAAGwAAAAAAD0SAgBACCAAABACIAqDSCAIAAAAgAAAACAFAAEgABBIAIQQCAAAEgAAIIQOIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H29F3O4/c1-12-10-17-19-16(7-9-22(17,5)24(12,13(2)29)32-14(3)30)21(4)8-6-15(31)11-18(21)23(26)20(19)25(23,27)28/h11,16-17,19-20H,1,6-10H2,2-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
BNXBCBGCWRQROR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
450.202

> <PUBCHEM_MOLECULAR_FORMULA>
C25H29F3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
450.498

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1(C(=C)CC2C1(CCC3C2C4C(C4(F)F)(C5=CC(=O)CCC35C)F)C)OC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1(C(=C)CC2C1(CCC3C2C4C(C4(F)F)(C5=CC(=O)CCC35C)F)C)OC(=O)C

> <PUBCHEM_CACTVS_TPSA>
60.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
450.202

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  1  3
11  17  3
12  20  3
14  23  3
15  24  3
19  27  3
8  9  3
9  13  3

$$$$
53462179
  -OEChem-03101714282D

 64 68  0     1  0  0  0  0  0999 V2000
    9.9391    2.0736    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    1.6612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -1.3384    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3931   -0.3384    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271   -1.8384    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610   -1.3384    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7510   -1.8452    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3393   -0.0337    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271    0.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610   -0.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -1.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -2.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6451   -3.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -1.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    0.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    1.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    2.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5855    1.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2283    3.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5640    1.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2068    3.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8747    2.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4587   -1.9549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0664   -2.1442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1980   -1.0284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    0.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    0.6366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    0.6366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    0.2442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504   -0.4461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -2.2100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.9524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -1.2531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.4237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -3.4603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -2.7644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    0.6616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.2816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    0.6616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -3.8836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -3.8805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -0.8145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -0.7991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -0.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635   -0.2253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.8405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -1.2238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.9105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -4.0566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490    0.5034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    1.0357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3929    0.9462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8142    3.6918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9781    1.2803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3994    4.0259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4813    2.8201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2 20  2  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 31  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 33  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
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 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 17  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  2  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 21  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
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 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 23  1  0  0  0  0
 22 57  1  0  0  0  0
 24 58  1  0  0  0  0
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 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 60  1  0  0  0  0
 27 29  2  0  0  0  0
 27 61  1  0  0  0  0
 28 30  2  0  0  0  0
 28 62  1  0  0  0  0
 29 30  1  0  0  0  0
 29 63  1  0  0  0  0
 30 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53462179

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
735

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAIAAAAAAAAAAAAYAAAAAwYMEAAAAAAGDBAAAAGgCAAAAADwSAkAAyAIAAAACIAqBSAAACAAAgAAAIiAEAAMgIIDKAERCAIAAggAAIiQcIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
10,13-dimethyl-17-(2-phenylselanylacetyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
10,13-dimethyl-17-[1-oxo-2-(phenylseleno)ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
10,13-dimethyl-17-(2-phenylselanylacetyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
10,13-dimethyl-17-(2-phenylselanylethanoyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
10,13-dimethyl-17-[2-(phenylseleno)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H34O2Se/c1-26-14-12-19(28)16-18(26)8-9-21-22-10-11-24(27(22,2)15-13-23(21)26)25(29)17-30-20-6-4-3-5-7-20/h3-7,16,21-24H,8-15,17H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
PGPLULVIABTRIF-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
470.172

> <PUBCHEM_MOLECULAR_FORMULA>
C27H34O2Se

> <PUBCHEM_MOLECULAR_WEIGHT>
469.538

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2C(=O)C[Se]C4=CC=CC=C4)CCC5=CC(=O)CCC35C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CCC3C(C1CCC2C(=O)C[Se]C4=CC=CC=C4)CCC5=CC(=O)CCC35C

> <PUBCHEM_CACTVS_TPSA>
34.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
470.172

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
6

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
4  12  3
5  15  3
6  14  3
7  11  3
8  19  3
9  20  3

$$$$
53394434
  -OEChem-03101714282D

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M  END
> <PUBCHEM_COMPOUND_CID>
53394434

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1850

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
18

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
45

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/vgBAAAAAAAAAAAAAAAAAAeJEAAAwYIAAAAAWAGDAAAAAHgQUAAAADyzlwAaDAALQBAioA6FyEAIAAAAgABAACIF4ABiDQBIggQAXAAAIlgK6AAMYiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(16-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(16-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxy-1-oxoethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

> <PUBCHEM_IUPAC_NAME>
N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(16-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(16-ethanoyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxyethanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(16-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-keto-1,3,3a,4,6,6a-hexahydrothien[3,4-d]imidazol-4-yl)valeramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C57H97N5O16S/c1-43(63)44-38-49-47-9-8-45-39-46(10-13-57(45,3)48(47)11-12-56(49,2)40-44)62-78-41-53(65)59-15-17-68-19-21-70-23-25-72-27-29-74-31-33-76-35-37-77-36-34-75-32-30-73-28-26-71-24-22-69-20-18-67-16-14-58-52(64)7-5-4-6-51-54-50(42-79-51)60-55(66)61-54/h39,44,47-51,54H,4-38,40-42H2,1-3H3,(H,58,64)(H,59,65)(H2,60,61,66)

> <PUBCHEM_IUPAC_INCHIKEY>
BRLBCZMGHNVNFP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
1139.665

> <PUBCHEM_MOLECULAR_FORMULA>
C57H97N5O16S

> <PUBCHEM_MOLECULAR_WEIGHT>
1140.482

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CC2C3CCC4=CC(=NOCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCC5C6C(CS5)NC(=O)N6)CCC4(C3CCC2(C1)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1CC2C3CCC4=CC(=NOCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCC5C6C(CS5)NC(=O)N6)CCC4(C3CCC2(C1)C)C

> <PUBCHEM_CACTVS_TPSA>
265

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1139.665

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
79

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
9

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
72

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
18  42  1
48  20  3
23  29  3
24  35  3
25  33  3
26  30  3
27  38  3
32  39  3
49  51  3
50  53  3

$$$$
53394433
  -OEChem-03101714282D

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M  END
> <PUBCHEM_COMPOUND_CID>
53394433

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1320

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/uABAAAAAAAAAAAAAAAAAAeJEAAAwYIAAAAAWAGDAAAAAHgQUAAAADyzlwAaDAALQAAioA6FyEAIAAAAgABAACIF4ABiCQBIggQAUAAAIlgK4AAMYiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[5-[[2-[(17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]pentyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[5-[[2-[(17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxy-1-oxoethyl]amino]pentyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

> <PUBCHEM_IUPAC_NAME>
N-[5-[[2-[(17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]pentyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[5-[2-[(17-ethanoyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxyethanoylamino]pentyl]-5-(2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[5-[[2-[(17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]pentyl]-5-(2-keto-1,3,3a,4,6,6a-hexahydrothien[3,4-d]imidazol-4-yl)valeramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C38H59N5O5S/c1-24(44)28-13-14-29-27-12-11-25-21-26(15-17-37(25,2)30(27)16-18-38(28,29)3)43-48-22-34(46)40-20-8-4-7-19-39-33(45)10-6-5-9-32-35-31(23-49-32)41-36(47)42-35/h21,27-32,35H,4-20,22-23H2,1-3H3,(H,39,45)(H,40,46)(H2,41,42,47)

> <PUBCHEM_IUPAC_INCHIKEY>
YDTYUCKIDRPFKB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.7

> <PUBCHEM_EXACT_MASS>
697.424

> <PUBCHEM_MOLECULAR_FORMULA>
C38H59N5O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
697.98

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=NOCC(=O)NCCCCCNC(=O)CCCCC5C6C(CS5)NC(=O)N6)CCC34C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=NOCC(=O)NCCCCCNC(=O)CCCCC5C6C(CS5)NC(=O)N6)CCC34C)C

> <PUBCHEM_CACTVS_TPSA>
163

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
697.424

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
49

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
9

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
72

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  20  3
13  24  3
14  21  3
15  19  3
16  27  3
17  28  3
36  38  3
37  39  3
7  31  1
35  8  3

$$$$
53356726
  -OEChem-03101714282D

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    4.2690   -0.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.0024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.6924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.0024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  6  0  0  0
 29  1  1  1  0  0  0
  2 26  2  0  0  0  0
  3 29  1  0  0  0  0
  3 34  1  0  0  0  0
  4 30  2  0  0  0  0
 32  5  1  6  0  0  0
  5 71  1  0  0  0  0
 33  6  1  1  0  0  0
  6 72  1  0  0  0  0
 35  7  1  6  0  0  0
  7 73  1  0  0  0  0
  8 36  1  0  0  0  0
  8 74  1  0  0  0  0
  9 36  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 10 22  1  1  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 37  1  6  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 38  1  1  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 39  1  6  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 21  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  1  0  0  0
 17 20  1  0  0  0  0
 17 26  1  1  0  0  0
 17 43  1  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 23  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 23  1  0  0  0  0
 21 28  2  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 27  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 31  1  0  0  0  0
 27 30  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 30  1  0  0  0  0
 28 62  1  0  0  0  0
 29 32  1  0  0  0  0
 29 63  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
 32 33  1  0  0  0  0
 32 67  1  0  0  0  0
 33 35  1  0  0  0  0
 33 68  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  1  0  0  0
 34 69  1  0  0  0  0
 35 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53356726

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
976

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAYAAAAA0YIEAAAAAAGDAAAAAGgAACAAADxSwgAMCCAAABgCIAqDSCAIAAAAgAAAACAFAAEgREBYAAQQiQAAFoAAPAQPK7PzPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S,4S,5R,6R)-6-[[(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,4S,5R,6R)-6-[[(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S,3S,4S,5R,6R)-6-[[(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,4S,5R,6R)-6-[[(8S,9S,10R,11R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S,4S,5R,6R)-6-[[(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H38O9/c1-12(28)16-6-7-17-15-5-4-13-10-14(29)8-9-26(13,2)19(15)18(11-27(16,17)3)35-25-22(32)20(30)21(31)23(36-25)24(33)34/h10,15-23,25,30-32H,4-9,11H2,1-3H3,(H,33,34)/t15-,16+,17-,18+,19+,20-,21-,22+,23-,25+,26-,27+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WVTMNZAPPOMZST-RKCIHFDFSA-N

> <PUBCHEM_XLOGP3>
1

> <PUBCHEM_EXACT_MASS>
506.252

> <PUBCHEM_MOLECULAR_FORMULA>
C27H38O9

> <PUBCHEM_MOLECULAR_WEIGHT>
506.592

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)OC5C(C(C(C(O5)C(=O)O)O)O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C

> <PUBCHEM_CACTVS_TPSA>
151

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
506.252

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
12

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  1  6
29  1  5
10  22  5
11  37  6
12  38  5
13  39  6
16  25  5
17  26  5
34  36  5
32  5  6
33  6  5
35  7  6

$$$$
53262384
  -OEChem-03101714282D

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    5.3538    2.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5730   -0.2389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.7422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4448   -1.7355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7469    5.3693    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8809    3.8693    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0149    4.3693    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1049    3.8624    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6931    5.6740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8809    5.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7469    6.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9989    2.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1780    4.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0038    6.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2302    3.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1614    2.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2218    2.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9823    6.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3012    0.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3050   -0.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4410   -0.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5807   -2.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5846   -3.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7205   -3.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7243   -4.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -5.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -6.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8369    3.5241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6203    3.4500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7510    4.7943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2557    6.1134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2794    6.3442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4824    6.3442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8028    5.9519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4043    5.2616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4421    3.4976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2305    3.7553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1150    2.2474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5061    2.9433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7376    4.4546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7376    5.2840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3669    6.3693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7469    6.9893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1269    6.3693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6016    1.8241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3999    1.8271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5862    4.8932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7881    4.9086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7326    4.8576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1174    5.4824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4926    4.8672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0256    4.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6185    3.7972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1102    6.2241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5890    6.9586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8545    7.4374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0869    1.3496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910    0.6578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5193   -0.8140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9152   -0.1222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9829   -2.0435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3664   -1.6571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9706   -2.3489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7989   -3.8206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1947   -3.1288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5062   -3.1604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1103   -3.8522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9386   -5.3240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3345   -4.6322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6459   -4.6637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0024   -7.3688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 29  1  0  0  0  0
  2 24  2  0  0  0  0
  3 27  2  0  0  0  0
  4 31  2  0  0  0  0
  5 37  1  0  0  0  0
  5 82  1  0  0  0  0
  6 37  2  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  7 71  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 38  1  6  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  1  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 39  1  1  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 40  1  6  0  0  0
 12 19  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  1  0  0  0
 13 18  1  0  0  0  0
 13 24  1  1  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 18  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 21  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 21  1  0  0  0  0
 19 26  2  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 25  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 28  1  0  0  0  0
 25 27  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 27  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 29 30  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 30 31  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 32 33  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 33 34  1  0  0  0  0
 33 74  1  0  0  0  0
 33 75  1  0  0  0  0
 34 35  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 35 36  1  0  0  0  0
 35 78  1  0  0  0  0
 35 79  1  0  0  0  0
 36 37  1  0  0  0  0
 36 80  1  0  0  0  0
 36 81  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53262384

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
960

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OABAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAHgQQCAAADwTFwASCCALAAgiIAoHQGAAAAAAgABAACIEIAEgAABIggAAEQAAElgCoAQOYyMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[3-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoylamino]hexanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
6-[[3-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]thio]-1-oxopropyl]amino]hexanoic acid

> <PUBCHEM_IUPAC_NAME>
6-[3-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoylamino]hexanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[3-[[(8S,9S,10R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoylamino]hexanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[3-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]thio]propanoylamino]hexanoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H45NO5S/c1-19(32)21-10-11-22-20-8-9-24-28(37-18-14-26(34)31-17-6-4-5-7-27(35)36)25(33)13-16-30(24,3)23(20)12-15-29(21,22)2/h20-23H,4-18H2,1-3H3,(H,31,34)(H,35,36)/t20-,21+,22-,23-,29+,30+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HTYZSQJQMYZWSD-AOPJIFPQSA-N

> <PUBCHEM_XLOGP3>
4.4

> <PUBCHEM_EXACT_MASS>
531.302

> <PUBCHEM_MOLECULAR_FORMULA>
C30H45NO5S

> <PUBCHEM_MOLECULAR_WEIGHT>
531.752

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CCC4=C(C(=O)CCC34C)SCCC(=O)NCCCCCC(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C(C(=O)CC[C@]34C)SCCC(=O)NCCCCCC(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
126

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
531.302

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
30

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  39  5
11  40  6
12  23  5
13  24  5
8  38  6
9  20  5

$$$$
52921642
  -OEChem-03101714282D

 62 65  0     1  0  0  0  0  0999 V2000
   12.0317    1.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0463    2.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1357   -1.9428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.4328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075   -0.9362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998   -2.4462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3929    0.6062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3929   -0.3938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5269   -0.8938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6608   -0.3938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3391    0.9109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7508   -0.9007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5269    1.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6608    0.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3391   -0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9227    0.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5429   -1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3929    1.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7428   -1.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6449   -2.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8240   -0.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7586    0.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1491    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8761   -0.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8074   -2.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8678   -1.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0620    1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -2.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4828   -1.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2662   -1.3131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3970    0.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9254    1.5811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1283    1.5811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4488    1.1888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0503    0.4985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0881   -1.2655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8765   -1.0078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3836   -0.3086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3836    0.5209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7610   -2.5157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1521   -1.8198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0129    1.6062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3929    2.2262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7729    1.6062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2476   -2.9390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0459   -2.9360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2322    0.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4341    0.1455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3785    0.0945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7633    0.7193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1386    0.1041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4474    2.3225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6716   -0.2792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2645   -0.9659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8098   -3.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8088    0.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6280    0.8358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3151    1.6549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8674   -2.9129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6645   -2.9160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
  1 53  1  0  0  0  0
  2 23  2  0  0  0  0
  3  6  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  4 62  1  0  0  0  0
  5 29  2  0  0  0  0
  6 26  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  1  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 30  1  6  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 31  1  1  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 32  1  6  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 19  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  1  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 20  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  2  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 24  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 26  1  0  0  0  0
 25 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 29  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52921642

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
788

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAHgAECAAAD0yhgAICCAAQAgCoA6DyCAIAAAAgAAAACAFwABgBABIAAQAAQAAEgAAJAAOIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(E)-[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(E)-[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid

> <PUBCHEM_IUPAC_NAME>
2-[(E)-[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(E)-[(8R,9S,10R,13S,14S,17R)-17-ethanoyl-10,13-dimethyl-17-oxidanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(E)-[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H33NO5/c1-14(25)23(28)11-8-19-17-5-4-15-12-16(24-29-13-20(26)27)6-9-21(15,2)18(17)7-10-22(19,23)3/h12,17-19,28H,4-11,13H2,1-3H3,(H,26,27)/b24-16+/t17-,18+,19+,21+,22+,23+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NMRMMCZURGCYED-UDBJPGPLSA-N

> <PUBCHEM_XLOGP3>
3.3

> <PUBCHEM_EXACT_MASS>
403.236

> <PUBCHEM_MOLECULAR_FORMULA>
C23H33NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
403.519

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=NOCC(=O)O)CCC34C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C/C(=N/OCC(=O)O)/CC[C@]34C)C)O

> <PUBCHEM_CACTVS_TPSA>
96.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
403.236

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  1  6
10  32  6
12  22  5
7  18  5
8  30  6
9  31  5

$$$$
52921636
  -OEChem-03101714282D

101104  0     1  0  0  0  0  0999 V2000
   10.6139    3.8722    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.7846    9.9699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8025    4.9180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0217    2.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1807   -4.1412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -9.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -8.1611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8935    0.8655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4487   -4.1478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1956    6.9703    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1956    7.9703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3296    6.4703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4635    6.9703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5535    6.4635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1418    8.2750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3296    8.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4635    7.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1418    6.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3456    5.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7254    7.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5455    5.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1956    8.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4476    4.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6267    7.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5612    7.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4525    9.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6788    6.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6101    4.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6704    5.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4310    9.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7498    3.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7537    2.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8896    1.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0294    0.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0332   -0.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1691   -1.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1730   -2.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3089   -2.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3128   -3.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4525   -5.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5884   -5.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -6.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
52921636

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1150

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/OABAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAHgQQCAAADwTFwASCCALAAgiIAoHQGAAAAAAgABAACIEIAEgAABIggAAEQAAElgCoAQOYyMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[6-[3-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoylamino]hexanoylamino]hexanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
6-[[6-[[3-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]thio]-1-oxopropyl]amino]-1-oxohexyl]amino]hexanoic acid

> <PUBCHEM_IUPAC_NAME>
6-[6-[3-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoylamino]hexanoylamino]hexanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[6-[3-[[(8S,9S,10R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoylamino]hexanoylamino]hexanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[6-[3-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]thio]propanoylamino]hexanoylamino]hexanoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H56N2O6S/c1-24(39)26-14-15-27-25-12-13-29-34(30(40)17-20-36(29,3)28(25)16-19-35(26,27)2)45-23-18-32(42)38-22-8-4-6-10-31(41)37-21-9-5-7-11-33(43)44/h25-28H,4-23H2,1-3H3,(H,37,41)(H,38,42)(H,43,44)/t25-,26+,27-,28-,35+,36+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NOHRZHUXQCKVEO-WNAGJTSSSA-N

> <PUBCHEM_XLOGP3>
4.7

> <PUBCHEM_EXACT_MASS>
644.386

> <PUBCHEM_MOLECULAR_FORMULA>
C36H56N2O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
644.912

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CCC4=C(C(=O)CCC34C)SCCC(=O)NCCCCCC(=O)NCCCCCC(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C(C(=O)CC[C@]34C)SCCC(=O)NCCCCCC(=O)NCCCCCC(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
155

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
644.386

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
45

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
60

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  46  6
11  22  5
12  47  5
13  48  6
14  25  5
15  26  5

$$$$
52921635
  -OEChem-03101714282D

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    8.9100   -2.3061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5035   -1.6205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1887   -4.3154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  6  0  0  0
  1 27  1  0  0  0  0
  2 22  2  0  0  0  0
  3 25  2  0  0  0  0
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  6  8  1  0  0  0  0
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  6 30  1  6  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  1  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 31  1  1  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 32  1  6  0  0  0
 10 17  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  1  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
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 12 22  1  1  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 18  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  2  0  0  0  0
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 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
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 20 23  1  0  0  0  0
 20 48  1  0  0  0  0
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 23 25  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 25  1  0  0  0  0
 24 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 28  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 29  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52921635

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
758

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OABAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgQACAAADwSEwACCCAAAAgiIAqDSCAAAAAAgABAACAEAAEgAABIgAQAAQAAAgAAoAQMIiMCPgAAAAAAAAACgAAUAACgAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[[(7R,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl]sulfanyl]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[(7R,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl]thio]propanoic acid

> <PUBCHEM_IUPAC_NAME>
3-[[(7R,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl]sulfanyl]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[[(7R,8S,9S,10R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl]sulfanyl]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[[(7R,8S,9S,10R,13S,14S,17S)-17-acetyl-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl]thio]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H34O4S/c1-14(25)17-4-5-18-22-19(7-10-24(17,18)3)23(2)9-6-16(26)12-15(23)13-20(22)29-11-8-21(27)28/h12,17-20,22H,4-11,13H2,1-3H3,(H,27,28)/t17-,18+,19+,20-,22+,23+,24-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BOJZZBMFGDYFER-WTBIUSKOSA-N

> <PUBCHEM_XLOGP3>
3.5

> <PUBCHEM_EXACT_MASS>
418.218

> <PUBCHEM_MOLECULAR_FORMULA>
C24H34O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
418.592

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2C(CC4=CC(=O)CCC34C)SCCC(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)SCCC(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
96.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.218

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  1  6
10  21  5
12  22  5
6  30  6
7  19  5
8  31  5
9  32  6

$$$$
51351757
  -OEChem-03101714282D

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 27 30  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 29 33  1  0  0  0  0
 30 32  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 31 32  1  0  0  0  0
 33 79  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
 34 35  1  0  0  0  0
 34 82  1  0  0  0  0
 34 83  1  0  0  0  0
 35 36  1  0  0  0  0
 35 84  1  0  0  0  0
 35 85  1  0  0  0  0
 37 38  1  0  0  0  0
 37 87  1  0  0  0  0
 37 88  1  0  0  0  0
 38 39  1  0  0  0  0
 38 89  1  0  0  0  0
 38 90  1  0  0  0  0
 39 40  1  0  0  0  0
 39 91  1  0  0  0  0
 39 92  1  0  0  0  0
 40 41  1  0  0  0  0
 40 93  1  0  0  0  0
 40 94  1  0  0  0  0
 41 42  1  0  0  0  0
 41 95  1  0  0  0  0
 41 96  1  0  0  0  0
 43 44  1  0  0  0  0
 43 98  1  0  0  0  0
 43 99  1  0  0  0  0
 44 45  1  0  0  0  0
 44100  1  0  0  0  0
 44101  1  0  0  0  0
 45 46  1  0  0  0  0
 45102  1  0  0  0  0
 45103  1  0  0  0  0
 46 47  1  0  0  0  0
 46104  1  0  0  0  0
 46105  1  0  0  0  0
 47 48  1  0  0  0  0
 47106  1  0  0  0  0
 47107  1  0  0  0  0
 49 50  1  0  0  0  0
 49 52  1  0  0  0  0
 49110  1  0  0  0  0
 49111  1  0  0  0  0
 50 51  1  0  0  0  0
 50108  1  0  0  0  0
 50109  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51351757

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1430

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
19

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/PABAAAAAAAAAAAAAAAAAAeIAAAAwYIAAAAAAAGDAAAAAHgQUAAAADwTFwASCCALQAAiIAoHQGAAAAAAgABAgCIEIAEgAABIggAAEAAAEliCoAQOdyMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2,5-dioxopyrrolidin-1-yl) 6-[6-[3-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoylamino]hexanoylamino]hexanoate

> <PUBCHEM_IUPAC_CAS_NAME>
6-[[6-[[3-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]thio]-1-oxopropyl]amino]-1-oxohexyl]amino]hexanoic acid (2,5-dioxo-1-pyrrolidinyl) ester

> <PUBCHEM_IUPAC_NAME>
(2,5-dioxopyrrolidin-1-yl) 6-[6-[3-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoylamino]hexanoylamino]hexanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2,5-bis(oxidanylidene)pyrrolidin-1-yl] 6-[6-[3-[[(8S,9S,10R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoylamino]hexanoylamino]hexanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[6-[3-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]thio]propanoylamino]hexanoylamino]hexanoic acid succinimido ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C40H59N3O8S/c1-26(44)28-14-15-29-27-12-13-31-38(32(45)19-22-40(31,3)30(27)18-21-39(28,29)2)52-25-20-34(47)42-24-8-4-6-10-33(46)41-23-9-5-7-11-37(50)51-43-35(48)16-17-36(43)49/h27-30H,4-25H2,1-3H3,(H,41,46)(H,42,47)/t27-,28+,29-,30-,39+,40+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XNLGAWHPZFZIKL-IZFKZPRQSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
741.402

> <PUBCHEM_MOLECULAR_FORMULA>
C40H59N3O8S

> <PUBCHEM_MOLECULAR_WEIGHT>
741.985

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CCC4=C(C(=O)CCC34C)SCCC(=O)NCCCCCC(=O)NCCCCCC(=O)ON5C(=O)CCC5=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C(C(=O)CC[C@]34C)SCCC(=O)NCCCCCC(=O)NCCCCCC(=O)ON5C(=O)CCC5=O)C

> <PUBCHEM_CACTVS_TPSA>
181

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
741.402

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
52

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
180

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  53  6
14  25  5
15  54  5
16  55  6
17  28  5
18  29  5

$$$$
50990726
  -OEChem-03101714282D

 54 57  0     1  0  0  0  0  0999 V2000
    4.7950    1.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    0.5493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.9507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.4507    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7510   -0.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393    0.8540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610    0.5493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1980   -0.1407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    1.2934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1241    0.2393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.9959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.9928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.6693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 50  1  0  0  0  0
  2 20  2  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  1  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  1  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  1  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  1  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 17  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  2  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50990726

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
621

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAEBIAAQAAQAAEgAAIAQOIzPDPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,10R,11R,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,10R,11R,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(8S,10R,11R,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,10R,11R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-11-oxidanyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,10R,11R,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18+,19?,20-,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BFZHCUBIASXHPK-FELDYCCGSA-N

> <PUBCHEM_XLOGP3>
2.4

> <PUBCHEM_EXACT_MASS>
330.219

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30O3

> <PUBCHEM_MOLECULAR_WEIGHT>
330.468

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@H](C3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.219

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  20  5
4  25  6
5  16  5
6  26  5
7  11  3
8  19  5

$$$$
45357517
  -OEChem-03101714282D

 53 57  0     1  0  0  0  0  0999 V2000
    3.1386   -2.2727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3258    1.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0169    0.1139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7997    2.3437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4597   -0.8007    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7227   -1.4678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3258   -1.3007    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1278   -2.3756    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1918   -0.8007    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1166   -2.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1918    0.1993    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4597    0.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3258    0.6993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0857    0.7340    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5937   -0.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0857   -1.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9918    0.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9918   -0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0606    1.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2159    1.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9918    2.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9356    0.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9356    1.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8269   -1.6658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1279   -2.9956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1870   -1.4207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1157   -2.8925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7330   -2.3386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7311   -0.1066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2477    0.7819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8492    0.0916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8627    1.0093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9037    0.2362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0568    0.0093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2837   -0.8376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6811   -1.8052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4794   -1.8144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2009   -1.4052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6026   -0.7154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8381    2.3974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4524    1.6985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5217    1.7666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6766    1.5331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9100    0.6880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7888    2.0093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7473   -0.7221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338   -1.5409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2527   -1.8544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3854    2.8546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5872    2.8454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4713    0.4433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 13  1  0  0  0  0
  2 47  1  0  0  0  0
  3 17  2  0  0  0  0
  4 25  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  6  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 19  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  2  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 23  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 25  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 25  1  0  0  0  0
 24 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45357517

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
711

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAEgAAAYAAAAA0YIEAAAAAAGDAAAAAGgAACAAAD1SggAICAAAABgCIAqBSAAIAAAAgAAAACAFAAEgAEBYAAQQCQAAEoAAIAQPI7PTPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H28O4/c1-11(22)21-17(25-21)9-15-14-5-4-12-8-13(23)6-7-19(12,2)18(14)16(24)10-20(15,21)3/h8,14-18,24H,4-7,9-10H2,1-3H3/t14?,15?,16-,17?,18?,19?,20?,21-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XPOFTPYDSZJRKX-TXTZOJMHSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
344.199

> <PUBCHEM_MOLECULAR_FORMULA>
C21H28O4

> <PUBCHEM_MOLECULAR_WEIGHT>
344.451

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C12C(O1)CC3C2(CC(C4C3CCC5=CC(=O)CCC45C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@]12C(O1)CC3C2(C[C@H](C4C3CCC5=CC(=O)CCC45C)O)C

> <PUBCHEM_CACTVS_TPSA>
66.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.199

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
6

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  3
14  21  3
5  15  3
6  17  6
7  10  3
8  10  3
9  16  3

$$$$
44658608
  -OEChem-03101714282D

 71 74  0     1  0  0  0  0  0999 V2000
    8.0319    0.9901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423    1.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1931    2.2753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.2662    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3931   -1.2662    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271   -1.7662    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610   -1.2662    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3393    0.0385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271    0.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -1.7731    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3393   -1.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610   -0.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -2.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -3.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -1.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -0.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3340    0.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9204   -0.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2415    1.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4996    2.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5480    2.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8060    3.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8544    2.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124    3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4587   -1.8827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0664   -2.0721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1980   -0.9562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    0.7087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    0.7087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -2.1379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.8802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    0.3164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504   -0.3739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -1.1810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -3.3881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -2.6922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    0.7338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.3538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    0.7338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -3.8114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -3.8084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -0.7423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -0.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -0.7779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635   -0.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.7683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -1.1516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.8383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.9844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4182   -1.0323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2839   -1.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4226   -0.3052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9888    3.0192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2094    3.1862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0587    1.9501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8381    1.7830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2952    3.3822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5158    3.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3652    2.3131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1445    2.1460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5281    3.8244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6524    3.7800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6967    2.9044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
  1 26  1  0  0  0  0
  2 21  2  0  0  0  0
  3 24  2  0  0  0  0
  4 26  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 34  1  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 22  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 24  1  0  0  0  0
 23 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 28 29  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 29 30  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 30 31  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44658608

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
797

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAAAAAAD0SAgAACCAAABACIAqDSCAIAAAAgAAAACAFAAEgAABIAAQQCAAAEgAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate

> <PUBCHEM_IUPAC_CAS_NAME>
hexanoic acid [(17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(17R)-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
hexanoic acid [(17R)-17-acetyl-3-keto-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H40O4/c1-5-6-7-8-24(30)31-27(18(2)28)16-13-23-21-10-9-19-17-20(29)11-14-25(19,3)22(21)12-15-26(23,27)4/h17,21-23H,5-16H2,1-4H3/t21?,22?,23?,25?,26?,27-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DOMWKUIIPQCAJU-RNAXJELESA-N

> <PUBCHEM_XLOGP3>
5.7

> <PUBCHEM_EXACT_MASS>
428.293

> <PUBCHEM_MOLECULAR_FORMULA>
C27H40O4

> <PUBCHEM_MOLECULAR_WEIGHT>
428.613

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)C(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC(=O)O[C@@]1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)C(=O)C

> <PUBCHEM_CACTVS_TPSA>
60.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
428.293

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  1  6
11  20  3
5  16  3
6  12  3
7  15  3
8  13  3

$$$$
44152031
  -OEChem-03101714282D

 64 68  0     1  0  0  0  0  0999 V2000
    9.1493    1.4410    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    7.2900    2.4767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.5499    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.4501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.9501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.4501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    0.8547    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271    1.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -0.9569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -0.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0319    1.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7023    2.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    1.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1650    0.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8722    1.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0778   -0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7851    1.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8879    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.3217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.1325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.4423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.4647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.5720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.8761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.5499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.1699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.9953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.9922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.0738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.0892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.6630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.0478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.3355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.0222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1624    2.1326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1180    3.0083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2423    2.9639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6628   -0.3255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8085    2.2358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1416   -0.9870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2873    1.5744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4538   -0.0371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 25  1  0  0  0  0
  2 20  2  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  1  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 31  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 32  1  1  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 33  1  6  0  0  0
  8 13  1  0  0  0  0
  8 20  1  1  0  0  0
  9 12  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  1  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 17  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  2  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 21  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 23  1  0  0  0  0
 22 56  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 60  1  0  0  0  0
 27 29  2  0  0  0  0
 27 61  1  0  0  0  0
 28 30  2  0  0  0  0
 28 62  1  0  0  0  0
 29 30  1  0  0  0  0
 29 63  1  0  0  0  0
 30 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44152031

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
765

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAIAAAAAAAAAAAAYAAAAAwYMEAAAAAAGDBAAAAGgCAAAAADwSAkAAyAIAAAACIAqBSAAACAAAgAAAIiAEAAMgIIDKAERCAIAAggAAIiQcIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-17-phenylselanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-17-(phenylseleno)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-17-phenylselanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,10R,13S,14S,17R)-17-ethanoyl-10,13-dimethyl-17-phenylselanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-17-(phenylseleno)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H34O2Se/c1-18(28)27(30-21-7-5-4-6-8-21)16-13-24-22-10-9-19-17-20(29)11-14-25(19,2)23(22)12-15-26(24,27)3/h4-8,17,22-24H,9-16H2,1-3H3/t22-,23+,24+,25+,26+,27+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SAJBGLJONHTKHZ-AIFRIFMOSA-N

> <PUBCHEM_EXACT_MASS>
470.172

> <PUBCHEM_MOLECULAR_FORMULA>
C27H34O2Se

> <PUBCHEM_MOLECULAR_WEIGHT>
469.538

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)[Se]C5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)[Se]C5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
34.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
470.172

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  19  5
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
4  15  5
5  31  6
6  32  5
7  33  6
8  20  5

$$$$
44146699
  -OEChem-03101714282D

 63 66  0     1  0  0  0  0  0999 V2000
    5.6489   -0.9794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    5.0894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3810   -0.9728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2605   -4.4694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5284   -4.4761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.0898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    3.0898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271    1.5898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610    2.0898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510    1.5830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    3.3946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    3.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    3.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393    1.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431    0.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    2.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430    0.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451    0.0206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    4.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242    2.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    2.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    4.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763    1.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    0.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    4.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169   -1.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5207   -2.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3887   -2.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3925   -3.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830    1.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664    1.1705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    2.5148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    3.8339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    4.0648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    4.0648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    3.6724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    2.9822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883    1.2182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767    1.4759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -0.0321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523    0.6638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    2.1751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    3.0046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087   -0.2905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    4.0898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    4.7098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    4.0898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    2.6137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    2.6291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    2.5782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    3.2029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    2.5877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718    2.2044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647    1.5177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -0.6283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    3.9446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    4.6792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    5.1580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9850   -2.7881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -2.6607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2629   -5.0894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 19  1  1  1  0  0  0
  1 28  1  0  0  0  0
  2 23  2  0  0  0  0
  3 26  2  0  0  0  0
  4 28  2  0  0  0  0
  5 31  1  0  0  0  0
  5 63  1  0  0  0  0
  6 31  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 32  1  6  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  1  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 33  1  1  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 34  1  6  0  0  0
 11 18  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  1  0  0  0
 12 17  1  0  0  0  0
 12 23  1  1  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 19  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  2  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 24  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 26  1  0  0  0  0
 25 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 61  1  0  0  0  0
 30 31  1  0  0  0  0
 30 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44146699

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
884

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICCAAABgCIAqDSCAAAAAAgAAAICAEAAEgABBIAIQACEAAEgAAIMYOIyPCPgAAAAAAAAADAAAYAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-4-[[(6R,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl]oxy]-4-oxo-but-2-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-4-[[(6R,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl]oxy]-4-oxo-2-butenoic acid

> <PUBCHEM_IUPAC_NAME>
(E)-4-[[(6R,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl]oxy]-4-oxobut-2-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-4-[[(6R,8S,9S,10R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl]oxy]-4-oxidanylidene-but-2-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-4-[[(6R,8S,9S,10R,13S,14S,17S)-17-acetyl-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl]oxy]-4-keto-but-2-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H32O6/c1-14(26)17-4-5-18-16-13-21(31-23(30)7-6-22(28)29)20-12-15(27)8-10-25(20,3)19(16)9-11-24(17,18)2/h6-7,12,16-19,21H,4-5,8-11,13H2,1-3H3,(H,28,29)/b7-6+/t16-,17+,18-,19-,21+,24+,25+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WBMVXRJIPSWBTK-UXPUICRKSA-N

> <PUBCHEM_XLOGP3>
2.9

> <PUBCHEM_EXACT_MASS>
428.22

> <PUBCHEM_MOLECULAR_FORMULA>
C25H32O6

> <PUBCHEM_MOLECULAR_WEIGHT>
428.525

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CC(C4=CC(=O)CCC34C)OC(=O)C=CC(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4=CC(=O)CC[C@]34C)OC(=O)/C=C/C(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
97.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
428.22

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
19  1  5
10  34  6
11  22  5
12  23  5
7  32  6
8  20  5
9  33  5

$$$$
24883630
  -OEChem-03101714282D

 57 60  0     1  0  0  0  0  0999 V2000
    4.7950    1.5348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    3.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.0348    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3931    1.0348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.4652    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610    0.0348    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7510   -0.4720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.0348    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3393    1.3396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -0.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.0344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7430   -1.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242    0.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    2.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489   -3.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    2.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -0.8104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -0.8845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.4598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    2.0098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    2.0098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.8848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    1.7789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -0.8368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -0.5791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.0871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.3912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.9496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087   -2.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    2.0348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.6548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    2.0348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.5587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.5741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.5232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    1.1480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.5328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718    0.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.5372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.6833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289   -3.0368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6513   -3.6544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2689   -3.0320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    2.1548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    1.8896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    2.6242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    3.1030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 54  1  0  0  0  0
  2 20  2  0  0  0  0
  3 24  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  1  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  1  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 20  1  1  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  6  0  0  0
 15 39  1  0  0  0  0
 16 22  2  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 25  1  0  0  0  0
 21 24  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 24  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24883630

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
650

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAEBIAAQAAQAAEgAAIAQOIzPDPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6S,10R,13S,17S)-17-acetyl-11-hydroxy-6,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(6S,10R,13S,17S)-17-acetyl-11-hydroxy-6,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(6S,10R,13S,17S)-17-acetyl-11-hydroxy-6,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6S,10R,13S,17S)-17-ethanoyl-6,10,13-trimethyl-11-oxidanyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6S,10R,13S,17S)-17-acetyl-11-hydroxy-6,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3/t12-,15?,16+,17?,19?,20?,21-,22+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GZENKSODFLBBHQ-FMTNTSFPSA-N

> <PUBCHEM_XLOGP3>
2.7

> <PUBCHEM_EXACT_MASS>
344.235

> <PUBCHEM_MOLECULAR_FORMULA>
C22H32O3

> <PUBCHEM_MOLECULAR_WEIGHT>
344.495

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)CC4)C)O)C)C(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1CC2C3CC[C@@H]([C@]3(CC(C2[C@@]4(C1=CC(=O)CC4)C)O)C)C(=O)C

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.235

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  31  3
11  20  5
15  23  6
4  26  3
5  17  5
6  27  3
7  28  3
8  19  5

$$$$
23616750
  -OEChem-03101714282D

 59 62  0     1  0  0  0  0  0999 V2000
    3.8435    0.6064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1117    0.6397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    0.5493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.9507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.4507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -0.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393    0.8540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3935    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7587    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9872    1.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0065    2.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    1.2934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.9959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.9928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2927   -0.0742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264    2.1108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0185    2.7426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3866    2.1347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 26  1  0  0  0  0
  2 21  2  0  0  0  0
  3 24  2  0  0  0  0
  4 26  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 28  1  6  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  1  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 29  1  1  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  6  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  1  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  1  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 18  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 23  2  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 22  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 24  1  0  0  0  0
 23 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 27  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23616750

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
722

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAAAAAADxSggAICCAAABACIAqDSCAAAAAAgAAAACAEAAEgAABYAAQACAAAE4AAIAQOIyPCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8S,9S,10R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(8S,9S,10R,13S,14S,17S)-17-acetyl-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H32O4/c1-13(24)18-7-8-19-17-6-5-15-11-16(26)12-21(27-14(2)25)23(15,4)20(17)9-10-22(18,19)3/h11,17-21H,5-10,12H2,1-4H3/t17-,18+,19-,20-,21?,22+,23-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FSXXWLFRHSAFAC-PBCHSKRKSA-N

> <PUBCHEM_XLOGP3>
3.5

> <PUBCHEM_EXACT_MASS>
372.23

> <PUBCHEM_MOLECULAR_FORMULA>
C23H32O4

> <PUBCHEM_MOLECULAR_WEIGHT>
372.505

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CC(C34C)OC(=O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC([C@]34C)OC(=O)C)C

> <PUBCHEM_CACTVS_TPSA>
60.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
372.23

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
19  1  3
11  21  5
5  28  6
6  17  5
7  29  5
8  30  6
9  20  5

$$$$
23615931
  -OEChem-03101714282D

 53 56  0     1  0  0  0  0  0999 V2000
    7.9821    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    0.5493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271   -0.9507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610   -0.4507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -0.9575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    0.8540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    1.2934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.9959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.9928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  6  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  1  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  6  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  6  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  6  0  0  0
  8 13  1  0  0  0  0
  8 19  1  1  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  2  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 20  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23615931

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
589

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAQMIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,10S,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17-,18+,19+,20-,21-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RJKFOVLPORLFTN-OKAKVDCISA-N

> <PUBCHEM_XLOGP3>
3.9

> <PUBCHEM_EXACT_MASS>
314.225

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30O2

> <PUBCHEM_MOLECULAR_WEIGHT>
314.469

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@@H]2CCC4=CC(=O)CC[C@@]34C)C

> <PUBCHEM_CACTVS_TPSA>
34.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.225

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  24  6
4  15  5
5  25  6
6  26  6
7  18  6
8  19  5

$$$$
23239834
  -OEChem-03101714282D

 54 57  0     1  0  0  0  0  0999 V2000
    8.6500   -1.7059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    0.5493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271   -0.9507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.4507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    0.8540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7510   -0.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.7554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    1.2934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018   -1.1948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.9959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.9928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2566   -1.8338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  1  0  0  0
  1 50  1  0  0  0  0
  2 20  2  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  6  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  1  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 26  1  1  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  6  0  0  0
  8 13  1  0  0  0  0
  8 20  1  1  0  0  0
  8 28  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 17  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  2  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23239834

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
621

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAEBIAAQAAQAAEgAAIAQOKzPDPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,10R,13S,14S,15R,17S)-17-acetyl-15-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,10R,13S,14S,15R,17S)-17-acetyl-15-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(8R,9S,10R,13S,14S,15R,17S)-17-acetyl-15-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,10R,13S,14S,15R,17S)-17-ethanoyl-10,13-dimethyl-15-oxidanyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,10R,13S,14S,15R,17S)-17-acetyl-15-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30O3/c1-12(22)17-11-18(24)19-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18-,19-,20+,21-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LEWIUXKKQXGQRR-XCEZYFHXSA-N

> <PUBCHEM_XLOGP3>
2.7

> <PUBCHEM_EXACT_MASS>
330.219

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30O3

> <PUBCHEM_MOLECULAR_WEIGHT>
330.468

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CC(C2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1C[C@H]([C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.219

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  1  5
4  25  6
5  15  5
6  26  5
7  27  6
8  20  5
9  19  5

$$$$
22297077
  -OEChem-03101714282D

 64 67  0     1  0  0  0  0  0999 V2000
    4.1072   -0.7240    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1005   -2.4599    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392   -1.2207    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326   -2.9566    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0820    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3713   -1.7173    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646   -3.4532    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3180    3.4532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359   -1.5986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4756   -0.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7290    1.4537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7290    0.4537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8629   -0.0463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9969    0.4537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6752    1.7584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8629    1.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0869   -0.0532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9969    1.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6752    0.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2588    0.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8790   -1.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7290    2.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0789   -1.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1601    0.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9810   -1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0946    0.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9858    2.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2122   -0.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1435   -1.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2038   -1.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9643    2.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4718   -1.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -1.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8189   -0.3915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6023   -0.4656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7330    0.8787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2377    2.1978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2615    2.4286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4644    2.4286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7849    2.0363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3863    1.3460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4241   -0.4180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2126   -0.1603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7197    0.5390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7197    1.3684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0970   -1.6682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4881   -0.9723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3490    2.4537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7290    3.0737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1090    2.4537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5683    0.9776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7702    0.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9834   -2.2356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7146    0.9420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0994    1.5668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4746    0.9516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0076    0.5683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6005   -0.1184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1458   -2.2645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0922    2.3085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5710    3.0430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8365    3.5218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6 35  1  0  0  0  0
  7 35  1  0  0  0  0
  8 27  2  0  0  0  0
  9 30  1  0  0  0  0
  9 32  1  0  0  0  0
 10 32  2  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 22  1  1  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 36  1  6  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 13 37  1  1  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 38  1  6  0  0  0
 15 20  1  0  0  0  0
 15 27  1  1  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 26  1  1  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 25  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 25  2  0  0  0  0
 23 29  1  0  0  0  0
 24 28  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 31  1  0  0  0  0
 28 30  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 29 30  2  0  0  0  0
 29 61  1  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22297077

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
982

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4McAAAAAAAAAAAAAAAAAAAYAAAAAwQIAAAAAAAGCAAAAAGwAAAAAADwSAgBACCAAABACIAqDSCAAACAAgIAAACAEAAAgIABIAAQACAAAEgAAIgAOIyPCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,3,3,4,4,4-heptafluorobutanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2,2,3,3,4,4,4-heptafluorobutanoic acid [(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,3,3,4,4,4-heptafluorobutanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8S,9S,10R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,3,3,4,4,4-heptakis(fluoranyl)butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2,3,3,4,4,4-heptafluorobutyric acid [(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H29F7O3/c1-13(33)17-6-7-18-16-5-4-14-12-15(8-10-21(14,2)19(16)9-11-22(17,18)3)35-20(34)23(26,27)24(28,29)25(30,31)32/h4,12,16-19H,5-11H2,1-3H3/t16-,17+,18-,19-,21-,22+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PMYGGDFCIVGWIF-VPQCCYDFSA-N

> <PUBCHEM_XLOGP3_AA>
7

> <PUBCHEM_EXACT_MASS>
510.2

> <PUBCHEM_MOLECULAR_FORMULA>
C25H29F7O3

> <PUBCHEM_MOLECULAR_WEIGHT>
510.493

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(=C4)OC(=O)C(C(C(F)(F)F)(F)F)(F)F)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(=C4)OC(=O)C(C(C(F)(F)F)(F)F)(F)F)C)C

> <PUBCHEM_CACTVS_TPSA>
43.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
510.2

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  22  5
12  36  6
13  37  5
14  38  6
15  27  5
17  26  5

$$$$
22213243
  -OEChem-03101714282D

 56 59  0     1  0  0  0  0  0999 V2000
    7.9821    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    0.5493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.9507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.4507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -0.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393    0.8540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8966    0.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    1.2934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.9959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.9928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3685   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9753    0.6234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2107    1.0836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3621    0.8632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5825    0.0146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 23  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 25  1  6  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  1  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 26  1  1  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  6  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  1  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  1  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 16  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  2  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 20  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 22  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 24  1  0  0  0  0
 20 23  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 23  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22213243

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
603

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAQMIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,13S,14S,17S)-17-acetyl-10-ethyl-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,10R,13S,14S,17S)-17-acetyl-10-ethyl-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(8S,9S,10R,13S,14S,17S)-17-acetyl-10-ethyl-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,10R,13S,14S,17S)-17-ethanoyl-10-ethyl-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,10R,13S,14S,17S)-17-acetyl-10-ethyl-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H32O2/c1-4-22-12-9-16(24)13-15(22)5-6-17-19-8-7-18(14(2)23)21(19,3)11-10-20(17)22/h13,17-20H,4-12H2,1-3H3/t17-,18+,19-,20-,21+,22-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BIHGGVVAVBRLFN-GCOBIYGJSA-N

> <PUBCHEM_XLOGP3>
4.4

> <PUBCHEM_EXACT_MASS>
328.24

> <PUBCHEM_MOLECULAR_FORMULA>
C22H32O2

> <PUBCHEM_MOLECULAR_WEIGHT>
328.496

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4C(=O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C(=O)C)C

> <PUBCHEM_CACTVS_TPSA>
34.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.24

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  25  6
4  15  5
5  26  5
6  27  6
7  18  5
9  19  5

$$$$
21122966
  -OEChem-03101714282D

 63 66  0     1  0  0  0  0  0999 V2000
    8.0319    1.7727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1484   -3.4170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423    1.8367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1931    3.0578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.4837    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    0.5163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271   -0.9837    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.4837    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -0.9905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    0.8211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271    1.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -2.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.5529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7430   -2.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3340    0.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1484   -3.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9204    0.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2415    2.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4996    3.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.3289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.0587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.4913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.4913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.0990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.4087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.3553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.6056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.9097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.4311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.5163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.1363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.0402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.0556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.6294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.0142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.3691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.0558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6103   -3.1129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405   -3.9590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6866   -3.7288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.2018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7684   -3.4146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4182   -0.2497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2839   -0.3884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4226    0.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9152    3.8809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0395    3.8365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0839    2.9608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
  1 28  1  0  0  0  0
 17  2  1  6  0  0  0
  2 57  1  0  0  0  0
  3 22  2  0  0  0  0
  4 26  2  0  0  0  0
  5 28  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 30  1  6  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  1  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 31  1  1  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 32  1  6  0  0  0
 10 18  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  1  0  0  0
 11 16  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  2  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 23  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 27  1  0  0  0  0
 23 26  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 26  1  0  0  0  0
 25 56  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 29  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21122966

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
814

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAAD0SAgAACCAAABgCIAqDSCAIAAAAgAAAACAFAAEgABBIAAAQCUAAEgAAIEQOIyPCPgAAAAAAAAADAAAYAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-6-hydroxy-6,10,13-trimethyl-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-6-hydroxy-6,10,13-trimethyl-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-6-hydroxy-6,10,13-trimethyl-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(6S,8R,9S,10R,13S,14S,17R)-17-ethanoyl-6,10,13-trimethyl-6-oxidanyl-3-oxidanylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-6-hydroxy-3-keto-6,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H34O5/c1-14(25)24(29-15(2)26)11-8-19-17-13-23(5,28)20-12-16(27)6-9-21(20,3)18(17)7-10-22(19,24)4/h12,17-19,28H,6-11,13H2,1-5H3/t17-,18+,19+,21-,22+,23+,24+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BIIFPBLHBAQCTJ-NHYVCAMTSA-N

> <PUBCHEM_XLOGP3>
2.6

> <PUBCHEM_EXACT_MASS>
402.241

> <PUBCHEM_MOLECULAR_FORMULA>
C24H34O5

> <PUBCHEM_MOLECULAR_WEIGHT>
402.531

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1(CCC2C1(CCC3C2CC(C4=CC(=O)CCC34C)(C)O)C)OC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@](C4=CC(=O)CC[C@]34C)(C)O)C)OC(=O)C

> <PUBCHEM_CACTVS_TPSA>
80.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.241

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  1  6
10  21  5
17  2  6
6  30  6
7  19  5
8  31  5
9  32  6

$$$$
20845857
  -OEChem-03101714282D

 63 66  0     1  0  0  0  0  0999 V2000
   11.6712    2.6520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.3090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    1.7014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251   -0.7600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1251    0.2400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2591   -1.2600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.7600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4831   -1.2669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0713    0.5447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2591    0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0713   -1.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6550   -0.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2752   -2.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750   -2.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3771   -2.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562   -0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3820    1.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -1.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396   -2.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -2.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7142    2.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6497    2.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2151   -1.6052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9985   -1.6793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292   -0.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6339    0.9841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6576    1.2149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8606    1.2149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1810    0.8226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7825    0.1323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203   -1.6317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6087   -1.3740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158   -0.6747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158    0.1547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4932   -2.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8843   -2.1860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7451    1.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    1.8600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5051    1.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9798   -3.3052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7781   -3.3022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9644   -0.2361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663   -0.2207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108   -0.2717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956    0.3531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708   -0.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038   -0.6454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967   -1.3321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420   -3.4782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1756    2.6536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3001    2.7010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2527    1.8255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7775    2.2515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2564    2.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5218    3.4649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -2.2676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -3.1136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -3.3438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 26  1  0  0  0  0
  2  4  1  0  0  0  0
  2 27  1  0  0  0  0
  3 21  2  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 28  1  6  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  1  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 29  1  1  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  6  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  1  0  0  0
 10 14  1  0  0  0  0
 10 21  1  1  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 18  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 23  2  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 22  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 24  1  0  0  0  0
 23 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20845857

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
682

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAHgAEAAAADwiBAAICAAAQAACgAyBiAAAAAAAgAAAACAAwABgAAAIAAQAAAAAAgAAIAAMAgMAPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E,8S,9S,10R,13S,14S,17S)-N-methoxy-17-[(E)-N-methoxy-C-methyl-carbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine

> <PUBCHEM_IUPAC_CAS_NAME>
(E,8S,9S,10R,13S,14S,17S)-N-methoxy-17-[(1E)-1-methoxyiminoethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine

> <PUBCHEM_IUPAC_NAME>
(E,8S,9S,10R,13S,14S,17S)-N-methoxy-17-[(E)-N-methoxy-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E,8S,9S,10R,13S,14S,17S)-N-methoxy-17-[(E)-N-methoxy-C-methyl-carbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-1-[(3E,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-methyloximino-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylidene-methoxy-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H36N2O2/c1-15(24-26-4)19-8-9-20-18-7-6-16-14-17(25-27-5)10-12-22(16,2)21(18)11-13-23(19,20)3/h14,18-21H,6-13H2,1-5H3/b24-15+,25-17+/t18-,19+,20-,21-,22-,23+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WCBFSBXYZBTGBQ-WKMWABMTSA-N

> <PUBCHEM_XLOGP3>
5

> <PUBCHEM_EXACT_MASS>
372.278

> <PUBCHEM_MOLECULAR_FORMULA>
C23H36N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
372.553

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=NOC)C1CCC2C1(CCC3C2CCC4=CC(=NOC)CCC34C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=N\OC)/[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C/C(=N/OC)/CC[C@]34C)C

> <PUBCHEM_CACTVS_TPSA>
43.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
372.278

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  21  5
5  28  6
6  17  5
7  29  5
8  30  6
9  20  5

$$$$
20841604
  -OEChem-03101714282D

 63 66  0     1  0  0  0  0  0999 V2000
    7.4149   -0.7156    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    4.3154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1815   -3.6954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4496   -3.7154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.3158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    2.3158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    0.8158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610    1.3158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510    0.8090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    2.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393    2.6206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610    2.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393    1.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -0.2257    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9229    1.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -0.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -0.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    3.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242    1.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    1.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    3.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763    0.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -0.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -0.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    3.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4264   -1.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2982   -2.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3097   -3.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830    0.4706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664    0.3965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    1.7408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    3.2908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    3.2908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    3.0599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    2.8984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    2.2082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883    0.4442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767    0.7019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5491   -0.8457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    1.4011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    2.2306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -1.2294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -1.2263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    3.3158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    3.9358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    3.3158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    1.8397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    1.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    1.8042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    2.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    1.8137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718    1.4304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647    0.7437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -1.4024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    3.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    3.9051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    4.3840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8146   -1.6150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2211   -2.3006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9100   -2.3061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5035   -1.6205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1887   -4.3154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 27  1  0  0  0  0
  2 22  2  0  0  0  0
  3 25  2  0  0  0  0
  4 29  1  0  0  0  0
  4 63  1  0  0  0  0
  5 29  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 30  1  6  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  1  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 31  1  1  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 32  1  6  0  0  0
 10 17  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  1  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  1  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 18  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  2  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 23  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 25  1  0  0  0  0
 24 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 28  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 29  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20841604

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
758

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OABAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgQACAAADwSEwACCCAAAAgiIAqDSCAAAAAAgABAACAEAAEgAABIgAQAAQAAAgAAoAQMIiMCPgAAAAAAAAACgAAUAACgAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl]sulfanyl]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl]thio]propanoic acid

> <PUBCHEM_IUPAC_NAME>
3-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl]sulfanyl]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[[(8S,9S,10R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl]sulfanyl]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl]thio]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H34O4S/c1-14(25)17-4-5-18-22-19(7-10-24(17,18)3)23(2)9-6-16(26)12-15(23)13-20(22)29-11-8-21(27)28/h12,17-20,22H,4-11,13H2,1-3H3,(H,27,28)/t17-,18+,19+,20?,22+,23+,24-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BOJZZBMFGDYFER-ZBCDPXDWSA-N

> <PUBCHEM_XLOGP3>
3.5

> <PUBCHEM_EXACT_MASS>
418.218

> <PUBCHEM_MOLECULAR_FORMULA>
C24H34O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
418.592

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2C(CC4=CC(=O)CCC34C)SCCC(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(CC4=CC(=O)CC[C@]34C)SCCC(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
96.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.218

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  1  3
10  21  5
12  22  5
6  30  6
7  19  5
8  31  5
9  32  6

$$$$
16219863
  -OEChem-03101714282D

 53 56  0     1  0  0  0  0  0999 V2000
    7.9821    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.4507    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3931    0.5493    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271   -0.9507    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610   -0.4507    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7510   -0.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    0.8540    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7396    1.4564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.9959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.9928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  1  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  2  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 20  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16219863

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
589

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAQMIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(10R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(10R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(10R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(10R)-17-ethanoyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(10R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16?,17?,18?,19?,20-,21?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RJKFOVLPORLFTN-OPFHRDBUSA-N

> <PUBCHEM_XLOGP3>
3.9

> <PUBCHEM_EXACT_MASS>
314.225

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30O2

> <PUBCHEM_MOLECULAR_WEIGHT>
314.469

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CC[C@]34C)C

> <PUBCHEM_CACTVS_TPSA>
34.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.225

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  24  3
4  15  3
5  25  3
6  26  3
7  18  5
8  27  3

$$$$
15544315
  -OEChem-03101714282D

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   14.0728   -7.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8210    3.7022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    7.0115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8665    4.5240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5960    7.0010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    6.0731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  2  0  0  0  0
  2  8  1  0  0  0  0
  2 30  1  0  0  0  0
  3 35  1  0  0  0  0
  3 40  1  0  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
  5 40  2  0  0  0  0
  6 50  1  0  0  0  0
  6 93  1  0  0  0  0
  7 49  1  0  0  0  0
  7 92  1  0  0  0  0
  8 28  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 51  1  6  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 21  1  1  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 52  1  1  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 53  1  6  0  0  0
 13 20  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  1  0  0  0
 14 19  1  0  0  0  0
 14 25  1  1  0  0  0
 14 54  1  0  0  0  0
 15 16  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 17 19  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 18 22  1  0  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 19 63  1  0  0  0  0
 19 64  1  0  0  0  0
 20 22  1  0  0  0  0
 20 27  2  0  0  0  0
 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
 21 67  1  0  0  0  0
 22 68  1  0  0  0  0
 22 69  1  0  0  0  0
 23 26  1  0  0  0  0
 23 70  1  0  0  0  0
 23 71  1  0  0  0  0
 24 72  1  0  0  0  0
 24 73  1  0  0  0  0
 24 74  1  0  0  0  0
 25 29  1  0  0  0  0
 26 28  1  0  0  0  0
 26 75  1  0  0  0  0
 26 76  1  0  0  0  0
 27 28  1  0  0  0  0
 27 77  1  0  0  0  0
 29 78  1  0  0  0  0
 29 79  1  0  0  0  0
 29 80  1  0  0  0  0
 30 31  1  0  0  0  0
 30 81  1  0  0  0  0
 30 82  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 83  1  0  0  0  0
 33 37  2  0  0  0  0
 33 84  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  0  0  0  0
 36 37  1  0  0  0  0
 36 40  1  0  0  0  0
 37 85  1  0  0  0  0
 38 42  2  0  0  0  0
 38 43  1  0  0  0  0
 39 41  2  0  0  0  0
 39 44  1  0  0  0  0
 41 46  1  0  0  0  0
 42 45  1  0  0  0  0
 43 47  2  0  0  0  0
 43 86  1  0  0  0  0
 44 48  2  0  0  0  0
 44 87  1  0  0  0  0
 45 50  2  0  0  0  0
 45 88  1  0  0  0  0
 46 49  2  0  0  0  0
 46 89  1  0  0  0  0
 47 50  1  0  0  0  0
 47 90  1  0  0  0  0
 48 49  1  0  0  0  0
 48 91  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15544315

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1410

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+OAAAAAAAAAAAAAAAAAAAAaIAAAA0YMGDAAAAAGjRUAAAHgAECAAAD0yhmAIyDoAQBgCoA6DyCAACCAAkIAAIiAE2CNgMJzKGNRqCeSClwBUIuYeK6PyP4AACCAAYAADAAAQQADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[[(Z)-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxymethyl]-3',6'-dihydroxy-spiro[isobenzofuran-3,9'-xanthene]-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-[[(Z)-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxymethyl]-3',6'-dihydroxy-1-spiro[isobenzofuran-3,9'-xanthene]one

> <PUBCHEM_IUPAC_NAME>
5-[[(Z)-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxymethyl]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[[(Z)-[(8S,9S,10R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxymethyl]-3',6'-bis(oxidanyl)spiro[2-benzofuran-3,9'-xanthene]-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[[(Z)-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxymethyl]-3',6'-dihydroxy-spiro[phthalan-3,9'-xanthene]-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C42H43NO7/c1-23(44)31-12-13-32-29-9-5-25-19-26(14-16-40(25,2)33(29)15-17-41(31,32)3)43-48-22-24-4-8-30-36(18-24)42(50-39(30)47)34-10-6-27(45)20-37(34)49-38-21-28(46)7-11-35(38)42/h4,6-8,10-11,18-21,29,31-33,45-46H,5,9,12-17,22H2,1-3H3/b43-26-/t29-,31+,32-,33-,40-,41+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FCNAZIBHWWZMSM-NOJOLXGBSA-N

> <PUBCHEM_XLOGP3>
7.4

> <PUBCHEM_EXACT_MASS>
673.304

> <PUBCHEM_MOLECULAR_FORMULA>
C42H43NO7

> <PUBCHEM_MOLECULAR_WEIGHT>
673.806

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=NOCC5=CC6=C(C=C5)C(=O)OC67C8=C(C=C(C=C8)O)OC9=C7C=CC(=C9)O)CCC34C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C/C(=N\OCC5=CC6=C(C=C5)C(=O)OC67C8=C(C=C(C=C8)O)OC9=C7C=CC(=C9)O)/CC[C@]34C)C

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
673.304

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
50

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  21  5
11  52  5
12  53  6
13  24  5
14  25  5
31  32  8
31  33  8
32  34  8
33  37  8
34  36  8
36  37  8
38  42  8
38  43  8
39  41  8
39  44  8
41  46  8
42  45  8
43  47  8
44  48  8
45  50  8
46  49  8
47  50  8
48  49  8
9  51  6

$$$$
15516594
  -OEChem-03101714282D

 57 60  0     1  0  0  0  0  0999 V2000
    5.6489   -3.4869    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.0319    1.8387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423    1.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1931    3.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.5824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.4176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.9176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.4176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    0.8871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271    1.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -0.9245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9229    0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3340    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9204    0.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2415    2.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4996    3.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.0074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.2893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.4747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.4971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.5824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0836   -2.2629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.1063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.1216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.6955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.0803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.3031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.9897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4182   -0.1837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2839   -0.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4226    0.5434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9152    3.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0395    3.9026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0839    3.0269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
 10  2  1  6  0  0  0
  2 27  1  0  0  0  0
  3 20  2  0  0  0  0
  4 26  2  0  0  0  0
  5 27  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  1  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 29  1  6  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 30  1  1  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 31  1  6  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 21  1  1  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 22  2  0  0  0  0
 17 43  1  0  0  0  0
 18 22  1  0  0  0  0
 18 24  2  0  0  0  0
 19 23  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 25  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 23 26  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 26  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 27 28  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15516594

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
827

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAEAAAAAAAAAAAAAAAAYAAAAAwQIAAAAAAAGCAAAAAGgBAAAABj0SAgAACCAAABACIAqDSCAIAAAAgAAAACAFAAGgIABIAAAQCAAAEgAAIgQOIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8R,9S,10R,13S,14S,17R)-17-acetyl-6-bromo-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(8R,9S,10R,13S,14S,17R)-17-acetyl-6-bromo-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(8R,9S,10R,13S,14S,17R)-17-acetyl-6-bromo-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8R,9S,10R,13S,14S,17R)-6-bromanyl-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(8R,9S,10R,13S,14S,17R)-17-acetyl-6-bromo-3-keto-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H29BrO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11-12,16-18H,5-10H2,1-4H3/t16-,17+,18+,21-,22+,23+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZNELXLYMMBIRSK-DFXBJWIESA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
448.125

> <PUBCHEM_MOLECULAR_FORMULA>
C23H29BrO4

> <PUBCHEM_MOLECULAR_WEIGHT>
449.385

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)CCC34C)Br)C)OC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)CC[C@]34C)Br)C)OC(=O)C

> <PUBCHEM_CACTVS_TPSA>
60.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
448.125

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  21  5
10  2  6
6  16  5
7  29  6
8  30  5
9  31  6

$$$$
14445665
  -OEChem-03101714282D

 63 66  0     1  0  0  0  0  0999 V2000
    4.5923   -1.3895    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7630    4.7082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7808   -0.3437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -4.3961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1739    1.7087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1739    2.7087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3079    1.2087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4419    1.7087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5319    1.2018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1202    3.0134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3079    3.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4419    2.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1202    1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3240    0.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7038    2.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5238    0.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1739    3.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4259   -0.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6050    1.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396    2.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4308    3.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    1.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5884   -0.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6488    0.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4093    4.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -1.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2639    0.8634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0473    0.7894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1780    2.1337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7326    3.1096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7064    3.6836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9094    3.6836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2298    3.2913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8313    2.6010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8691    0.8370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6575    1.0947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5420   -0.4132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9331    0.2827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1646    1.7939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1646    2.6234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7939    3.7087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1739    4.3287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5539    3.7087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0286   -0.8366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8269   -0.8335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0132    2.2326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2151    2.2479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1596    2.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5444    2.8218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9196    2.2066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4526    1.8232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0455    1.1366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5372    3.5635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0160    4.2980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2815    4.7768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139   -1.3110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1180   -2.0028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -3.4746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3422   -2.7828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3361   -4.7082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 27  1  0  0  0  0
  2 22  2  0  0  0  0
  3 25  2  0  0  0  0
  4 29  1  0  0  0  0
  4 63  1  0  0  0  0
  5 29  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 30  1  6  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  1  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 31  1  1  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 32  1  6  0  0  0
 10 17  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  1  0  0  0
 11 16  1  0  0  0  0
 11 22  1  1  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 19  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  1  0  0  0  0
 17 24  2  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 23  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 25  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 28  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 29  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14445665

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
771

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OABAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgQACAAADwSEwACCCAAAAgiIAoDQCAAAAAAgABAACAEAAEgAABIgAAAAQAAAgAAoAQMIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]thio]propanoic acid

> <PUBCHEM_IUPAC_NAME>
3-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[[(8S,9S,10R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]thio]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H34O4S/c1-14(25)16-6-7-17-15-4-5-19-22(29-13-10-21(27)28)20(26)9-12-24(19,3)18(15)8-11-23(16,17)2/h15-18H,4-13H2,1-3H3,(H,27,28)/t15-,16+,17-,18-,23+,24+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QTJOSAPWTKBFKW-YDUFECBISA-N

> <PUBCHEM_XLOGP3>
4.1

> <PUBCHEM_EXACT_MASS>
418.218

> <PUBCHEM_MOLECULAR_FORMULA>
C24H34O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
418.592

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CCC4=C(C(=O)CCC34C)SCCC(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C(C(=O)CC[C@]34C)SCCC(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
96.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.218

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  21  5
11  22  5
6  30  6
7  18  5
8  31  5
9  32  6

$$$$
13986221
  -OEChem-03101714282D

 61 64  0     1  0  0  0  0  0999 V2000
    9.7281    4.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7421   -1.7193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024   -3.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7344   -3.7193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7460   -0.7193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1391    1.3330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1391    2.3330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2730    0.8330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4070    1.3330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4970    0.8262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0853    2.6378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2730    2.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4070    2.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0853    1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891   -0.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6689    1.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4890   -0.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1391    3.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3911   -0.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5702    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5047    1.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3960    3.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6223    0.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5536   -0.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6139   -0.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3745    3.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -2.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -3.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2290    0.4878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0124    0.4137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1432    1.7580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6978    2.7340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6716    3.3080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8745    3.3080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1950    2.9156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7964    2.2254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8343    0.4614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6227    0.7191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5071   -0.7889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8983   -0.0930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1298    1.4183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1298    2.2478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7591    3.3330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1391    3.9530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5191    3.3330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9938   -1.2122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7920   -1.2091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9784    1.8569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1803    1.8723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1247    1.8214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5095    2.4461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8848    1.8309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4178    1.4476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0106    0.7609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5560   -1.3851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5023    3.1878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9811    3.9224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2466    4.4012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6644   -1.6325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -2.3212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  2  0  0  0  0
  2  5  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  3 61  1  0  0  0  0
  4 28  2  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 29  1  6  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  1  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 30  1  1  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 31  1  6  0  0  0
 10 17  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  1  0  0  0
 11 16  1  0  0  0  0
 11 22  1  1  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 19  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 17 24  2  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 23  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 25  1  0  0  0  0
 24 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 28  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13986221

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
741

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAHgAECAAADwyhgAICCAAQAgCoA6DyCAIAAAAgAAAACAFwABgBABIAAQAAAAAAgAAJAAMIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(Z)-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(Z)-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid

> <PUBCHEM_IUPAC_NAME>
2-[(Z)-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(Z)-[(8S,9S,10R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(Z)-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H33NO4/c1-14(25)18-6-7-19-17-5-4-15-12-16(24-28-13-21(26)27)8-10-22(15,2)20(17)9-11-23(18,19)3/h12,17-20H,4-11,13H2,1-3H3,(H,26,27)/b24-16-/t17-,18+,19-,20-,22-,23+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PPELYUTTZHLIAZ-HZZOJEDPSA-N

> <PUBCHEM_XLOGP3>
4

> <PUBCHEM_EXACT_MASS>
387.241

> <PUBCHEM_MOLECULAR_FORMULA>
C23H33NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
387.52

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=NOCC(=O)O)CCC34C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C/C(=N\OCC(=O)O)/CC[C@]34C)C

> <PUBCHEM_CACTVS_TPSA>
76

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
387.241

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  21  5
11  22  5
6  29  6
7  18  5
8  30  5
9  31  6

$$$$
12303990
  -OEChem-03101714282D

 53 56  0     1  0  0  0  0  0999 V2000
    7.9821    2.8589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.1407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    0.8593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271   -0.6407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.1407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -0.6475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    1.1640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    2.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.6114    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.2389    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.6964    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
    9.6285    2.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -0.9859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.2843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    1.6034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.8342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.8342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.7516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -0.7547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.2626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.5667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.0554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.7740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.8593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.4793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.8593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.6859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.6828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.3832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.3986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.9724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.3572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2564   -0.6042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5725   -0.0709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.8589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    1.7141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    2.4486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    2.9274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  6  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  1  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  1  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  6  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  1  0  0  0
  8 13  1  0  0  0  0
  8 19  1  1  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  2  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 20  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
M  ISO  3  20  13  21  13  22  13
M  END
> <PUBCHEM_COMPOUND_CID>
12303990

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
589

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAQMIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(8S,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,10S,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1/i8+1,12+1,15+1

> <PUBCHEM_IUPAC_INCHIKEY>
RJKFOVLPORLFTN-TZDZRSEPSA-N

> <PUBCHEM_XLOGP3>
3.9

> <PUBCHEM_EXACT_MASS>
317.235

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30O2

> <PUBCHEM_MOLECULAR_WEIGHT>
317.446

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=[13CH][13C](=O)[13CH2]C[C@]34C)C

> <PUBCHEM_CACTVS_TPSA>
34.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
317.235

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
3

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  24  6
4  15  5
5  25  5
6  26  6
7  18  5
8  19  5

$$$$
12303986
  -OEChem-03101714282D

 53 56  0     1  0  0  0  0  0999 V2000
    7.9821    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    0.5493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271   -0.9507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.4507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -0.9575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    0.8540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    1.2934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.9959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.9928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  6  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  1  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  1  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  6  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  6  0  0  0
  8 13  1  0  0  0  0
  8 19  1  1  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  2  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 20  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12303986

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
589

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAQMIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(8S,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,10S,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20+,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RJKFOVLPORLFTN-NXMWLWCLSA-N

> <PUBCHEM_XLOGP3>
3.9

> <PUBCHEM_EXACT_MASS>
314.225

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30O2

> <PUBCHEM_MOLECULAR_WEIGHT>
314.469

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@@]34C)C

> <PUBCHEM_CACTVS_TPSA>
34.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.225

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  24  6
4  15  5
5  25  5
6  26  6
7  18  6
8  19  5

$$$$
11977776
  -OEChem-03101714282D

 61 64  0     1  0  0  0  0  0999 V2000
   11.9819    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1357   -1.9997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.4897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075   -0.9930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998   -2.5030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3929   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3929    0.5493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5269   -0.9507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6608   -0.4507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7508   -0.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3391    0.8540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5269    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6608    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3391   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5429   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9227    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7428   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3929    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6449   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8240   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7586    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6498    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8761   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8074   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8678   -2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6283    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -2.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4828   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2662   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3970   -0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9516    0.9502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9254    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1283    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4488    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0503    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0881   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8765   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7610   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1521   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3836   -0.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3836    0.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0129    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3929    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7729    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2476   -2.9959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0459   -2.9928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2322    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4341    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3785    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7633    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1386    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6716   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2645   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8098   -3.1689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7561    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2350    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5004    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8674   -2.9698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6645   -2.9728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  2  0  0  0  0
  2  5  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  3 61  1  0  0  0  0
  4 28  2  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 29  1  6  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  1  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 30  1  1  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 31  1  6  0  0  0
 10 17  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  1  0  0  0
 11 16  1  0  0  0  0
 11 22  1  1  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 19  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 17 24  2  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 23  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 25  1  0  0  0  0
 24 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 28  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11977776

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
741

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAHgAECAAADwyhgAICCAAQAgCoA6DyCAIAAAAgAAAACAFwABgBABIAAQAAAAAAgAAJAAMIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(E)-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(E)-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid

> <PUBCHEM_IUPAC_NAME>
2-[(E)-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(E)-[(8S,9S,10R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(E)-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H33NO4/c1-14(25)18-6-7-19-17-5-4-15-12-16(24-28-13-21(26)27)8-10-22(15,2)20(17)9-11-23(18,19)3/h12,17-20H,4-11,13H2,1-3H3,(H,26,27)/b24-16+/t17-,18+,19-,20-,22-,23+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PPELYUTTZHLIAZ-CDUDAXDSSA-N

> <PUBCHEM_XLOGP3>
4

> <PUBCHEM_EXACT_MASS>
387.241

> <PUBCHEM_MOLECULAR_FORMULA>
C23H33NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
387.52

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=NOCC(=O)O)CCC34C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C/C(=N/OCC(=O)O)/CC[C@]34C)C

> <PUBCHEM_CACTVS_TPSA>
76

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
387.241

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  21  5
11  22  5
6  29  6
7  18  5
8  30  5
9  31  6

$$$$
11954156
  -OEChem-03101714282D

 58 61  0     1  0  0  0  0  0999 V2000
   10.8722    2.1609    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0319    2.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.5917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465    2.9775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.0917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    1.0917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271   -0.4083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610    0.0917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -0.4151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    1.3964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271    1.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.0917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -0.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -1.9775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7430   -1.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242    0.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1493    1.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489   -2.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    1.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -0.7535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -0.8276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.5167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    2.0667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    2.0667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.7117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -0.7799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -0.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.0302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.3343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.1770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    1.0064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087   -2.2886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    2.0917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.7117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    2.0917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.6156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.6310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.5801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    1.2048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.5896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718    0.2063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.4804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4476    2.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.6264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289   -2.9799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6513   -3.5975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2689   -2.9752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    2.2117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7146    1.0611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5074    1.1431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
 11  2  1  6  0  0  0
  2 51  1  0  0  0  0
 13  3  1  1  0  0  0
  3 56  1  0  0  0  0
  4 22  2  0  0  0  0
  5 26  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 28  1  6  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  1  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 29  1  1  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  6  0  0  0
 10 18  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  1  0  0  0
 11 16  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  6  0  0  0
 17 40  1  0  0  0  0
 18 24  2  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 23  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 27  1  0  0  0  0
 23 26  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 26  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11954156

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
717

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OQAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGwAACAAAD1SggAICAAAAAgCIAqBSAAIAAAAgAAAACAFAAEgAEBIAAQAAQAAEgAAIAQPIzPDPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6S,8S,9S,10R,11S,13S,14S,17R)-17-(2-fluoroacetyl)-11,17-dihydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(6S,8S,9S,10R,11S,13S,14S,17R)-17-(2-fluoro-1-oxoethyl)-11,17-dihydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(6S,8S,9S,10R,11S,13S,14S,17R)-17-(2-fluoroacetyl)-11,17-dihydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6S,8S,9S,10R,11S,13S,14S,17R)-17-(2-fluoranylethanoyl)-6,10,13-trimethyl-11,17-bis(oxidanyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6S,8S,9S,10R,11S,13S,14S,17R)-17-(2-fluoroacetyl)-11,17-dihydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H31FO4/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h9,12,14-15,17,19,25,27H,4-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AQKQDPGSWSFRHL-PJHHCJLFSA-N

> <PUBCHEM_XLOGP3>
2.4

> <PUBCHEM_EXACT_MASS>
378.221

> <PUBCHEM_MOLECULAR_FORMULA>
C22H31FO4

> <PUBCHEM_MOLECULAR_WEIGHT>
378.484

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)CC4)C)O)C)(C(=O)CF)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)CC4)C)O)C)(C(=O)CF)O

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
378.221

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  21  5
17  25  6
11  2  6
13  3  5
6  28  6
7  19  5
8  29  5
9  30  6

$$$$
11954151
  -OEChem-03101714282D

 56 59  0     1  0  0  0  0  0999 V2000
    7.9821    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.4507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271   -0.9507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931    0.5493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610   -0.4507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -0.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393    0.8540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.9922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4149   -2.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    1.2934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5491   -2.6122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.9959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.9928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1111   -3.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9554   -2.7859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7186   -1.9417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 23  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 25  1  6  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 26  1  1  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  1  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  6  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  1  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  1  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  6  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 22  2  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 21  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 23  1  0  0  0  0
 22 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11954151

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
618

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAQMIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(7R,8S,9S,10R,13S,14S,17S)-17-acetyl-7,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(7R,8S,9S,10R,13S,14S,17S)-17-acetyl-7,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(7R,8S,9S,10R,13S,14S,17S)-17-acetyl-7,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(7R,8S,9S,10R,13S,14S,17S)-17-ethanoyl-7,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(7R,8S,9S,10R,13S,14S,17S)-17-acetyl-7,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H32O2/c1-13-11-15-12-16(24)7-9-21(15,3)19-8-10-22(4)17(14(2)23)5-6-18(22)20(13)19/h12-13,17-20H,5-11H2,1-4H3/t13-,17-,18+,19+,20+,21+,22-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZJTSNYHPKIGSEQ-WYVJSDDNSA-N

> <PUBCHEM_XLOGP3>
4.1

> <PUBCHEM_EXACT_MASS>
328.24

> <PUBCHEM_MOLECULAR_FORMULA>
C22H32O2

> <PUBCHEM_MOLECULAR_WEIGHT>
328.496

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2=CC(=O)CCC2(C3C1C4CCC(C4(CC3)C)C(=O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@@H]([C@]4(CC3)C)C(=O)C)C

> <PUBCHEM_CACTVS_TPSA>
34.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.24

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  19  6
3  25  6
4  26  5
5  16  5
6  27  6
7  18  5
9  20  5

$$$$
11876098
  -OEChem-03101714282D

 53 56  0     1  0  0  0  0  0999 V2000
    7.9821    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    0.5493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271   -0.9507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7510   -0.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    0.8540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    1.2934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.9959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.9928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  6  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  1  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  1  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  1  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  1  0  0  0
  8 13  1  0  0  0  0
  8 19  1  1  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  2  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 20  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11876098

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
589

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAQMIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9R,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9R,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(8S,9R,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9R,10R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9R,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19+,20-,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RJKFOVLPORLFTN-AUYGFBLUSA-N

> <PUBCHEM_XLOGP3>
3.9

> <PUBCHEM_EXACT_MASS>
314.225

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30O2

> <PUBCHEM_MOLECULAR_WEIGHT>
314.469

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C

> <PUBCHEM_CACTVS_TPSA>
34.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.225

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  24  6
4  15  5
5  25  5
6  26  5
7  18  5
8  19  5

$$$$
11740874
  -OEChem-03101714282D

 62 66  0     1  0  0  0  0  0999 V2000
    9.0594   -1.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4073   -2.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7828    0.6301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3399   -0.2845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4739   -0.7845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6079   -0.2845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0770   -0.9516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6079    0.7155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6831   -1.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6718   -1.8594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3399    0.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4739    1.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7140    1.2501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7140   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2060    0.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079    0.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079   -0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2632   -2.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8865   -0.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7390    2.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5838    1.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079    2.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    1.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7624   -2.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2415   -1.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7997   -0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    2.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -1.2851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6144   -1.1345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3440    0.2905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666   -1.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6840   -2.3764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3271   -2.6364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9505    0.6078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5520    1.2981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724    1.6904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0754    1.6904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3203   -1.2982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1185   -1.2890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5160   -0.3215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7429    0.5255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8960    0.7524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970   -0.1993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5988   -0.8891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3473    2.2146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9615    2.9135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8896    1.2041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1231    2.0493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2780    2.2827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125    3.3615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4142    3.3708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    0.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2252   -3.2013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0719   -3.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2996   -2.5822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3699   -2.4248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8480   -1.6898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1131   -1.2116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5470   -1.3382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3659   -1.0247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0523   -0.2059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  2  0  0  0  0
  4 28  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  1  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 29  1  6  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 30  1  1  0  0  0
  8 11  1  0  0  0  0
  8 20  1  1  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 31  1  6  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  1  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 17  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  1  0  0  0
 15 18  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  2  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 21 23  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 28  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 28  1  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11740874

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
782

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAaIAAAAwYIAAAAASAGDAAAAAGgAAAAAAD1SggAICCAAABACIAqBSAAIAAAAgAAAACAFAAEgRABYAAQQiAAAEoAAOAQOI6PyPgAAAAAAAAACAAAQAACAAAYAADCAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H34O4/c1-14(25)24-20(27-21(2,3)28-24)13-19-17-7-6-15-12-16(26)8-10-22(15,4)18(17)9-11-23(19,24)5/h12,17-20H,6-11,13H2,1-5H3/t17-,18+,19+,20-,22+,23+,24-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LSWBQIAZNGURQV-WTBIUSKOSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
386.246

> <PUBCHEM_MOLECULAR_FORMULA>
C24H34O4

> <PUBCHEM_MOLECULAR_WEIGHT>
386.532

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C12C(CC3C1(CCC4C3CCC5=CC(=O)CCC45C)C)OC(O2)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C)OC(O2)(C)C

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.246

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  34  5
14  22  5
5  16  5
6  29  6
7  30  5
8  20  5
9  31  6

$$$$
11144477
  -OEChem-03101714282D

 65 68  0     1  0  0  0  0  0999 V2000
    4.7950   -0.3559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    1.1436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0630    3.6441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1969    2.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.8559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931   -1.8559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -2.3559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 30 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11144477

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
843

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICCAAABgCIAqDSCAAAAAAgAAAACAEAAEgAABIAAQACQAAEgAAIAQPLzPDPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[(8S,9S,10R,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-4-oxo-butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[(8S,9S,10R,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-4-oxobutanoic acid

> <PUBCHEM_IUPAC_NAME>
4-[[(8S,9S,10R,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-4-oxobutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[(8S,9S,10R,11S,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-4-oxidanylidene-butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[(8S,9S,10R,11S,13S,14S,17S)-17-acetyl-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-4-keto-butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H34O6/c1-14(26)18-6-7-19-17-5-4-15-12-16(27)10-11-24(15,2)23(17)20(13-25(18,19)3)31-22(30)9-8-21(28)29/h12,17-20,23H,4-11,13H2,1-3H3,(H,28,29)/t17-,18+,19-,20-,23+,24-,25+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JBBNFGYRYNBDIH-GSYFYMCZSA-N

> <PUBCHEM_XLOGP3>
2.4

> <PUBCHEM_EXACT_MASS>
430.236

> <PUBCHEM_MOLECULAR_FORMULA>
C25H34O6

> <PUBCHEM_MOLECULAR_WEIGHT>
430.541

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)OC(=O)CCC(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)OC(=O)CCC(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
97.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
430.236

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  1  5
10  34  6
11  22  5
14  23  5
7  19  5
8  32  6
9  33  5

$$$$
11122614
  -OEChem-03101714282D

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 15 39  1  0  0  0  0
 16 20  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  1  0  0  0  0
 18 25  2  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 24  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 26  1  0  0  0  0
 25 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 29 30  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11122614

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
772

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAMCCAAABgCIAqDSCAIAAAAgAAAACAFAAEgRABIAAQQgAAAEgAAPAQOIzPDPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxymethoxy]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxymethoxy]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[[(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxymethoxy]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[(8S,9S,10R,11R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxymethoxy]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxymethoxy]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H34O6/c1-14(25)18-6-7-19-17-5-4-15-10-16(26)8-9-23(15,2)22(17)20(11-24(18,19)3)30-13-29-12-21(27)28/h10,17-20,22H,4-9,11-13H2,1-3H3,(H,27,28)/t17-,18+,19-,20+,22+,23-,24+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QAIURIBIDRNBCB-AGTGAMDTSA-N

> <PUBCHEM_XLOGP3>
2.4

> <PUBCHEM_EXACT_MASS>
418.236

> <PUBCHEM_MOLECULAR_FORMULA>
C24H34O6

> <PUBCHEM_MOLECULAR_WEIGHT>
418.53

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)OCOCC(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)OCOCC(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
89.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.236

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  1  6
10  33  6
11  22  5
14  23  5
7  19  5
8  31  6
9  32  5

$$$$
11111124
  -OEChem-03101714282D

 60 64  0     1  0  0  0  0  0999 V2000
    7.6994    1.6784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2392    2.1757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.8876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -1.3876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.8876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    0.4172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    0.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -1.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -1.3944    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610    0.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -2.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -0.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4580    0.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7012    2.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6528    2.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.7328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.8069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.4626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1790    0.5491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.0874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.0874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.7592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.5015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.0048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.8023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.0272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -3.0095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -2.3136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.1124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.7324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.1124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -3.4328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -3.4297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -0.3637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -0.3483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -0.3992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.2255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.3897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0927    0.2776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9589    0.4132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8233    1.2795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.7730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.4596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.6057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5733    3.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0845    2.6146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1902    3.2948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4016    3.5526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 25  1  0  0  0  0
  2 15  1  0  0  0  0
  2 26  1  0  0  0  0
  3 24  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 27  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 28  1  1  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 29  1  6  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 30  1  6  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  1  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 18  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 21  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 22  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 24  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 24  1  0  0  0  0
 23 56  1  0  0  0  0
 25 26  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11111124

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
646

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAaIAAAAwYIAAAAAAAGDAAAAAGgAAAAAADwSggAICCAAABACIAqBSAAAAAAAgAAAACAEAAEgRABIAAQAiAAAEgAAOAQOIyPCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H34O3/c1-21-10-8-16(24)14-15(21)4-5-17-18-6-7-20(23(3)25-12-13-26-23)22(18,2)11-9-19(17)21/h14,17-20H,4-13H2,1-3H3/t17-,18-,19-,20-,21-,22-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UZFAHGVPTQGKJB-WLNPFYQQSA-N

> <PUBCHEM_XLOGP3>
4.3

> <PUBCHEM_EXACT_MASS>
358.251

> <PUBCHEM_MOLECULAR_FORMULA>
C23H34O3

> <PUBCHEM_MOLECULAR_WEIGHT>
358.522

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2C4(OCCO4)C)CCC5=CC(=O)CCC35C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C4(OCCO4)C)CCC5=CC(=O)CC[C@]35C

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.251

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  20  5
4  16  5
5  27  6
6  28  5
7  29  6
8  30  6

$$$$
11047951
  -OEChem-03101714282D

 64 67  0     1  0  0  0  0  0999 V2000
    3.9290   -0.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    1.4886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0630    2.9891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    2.9891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.5109    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931   -1.5109    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -2.0109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -1.5109    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610   -0.5109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271   -0.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -2.0178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -1.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -3.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -1.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -3.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -3.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -1.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -1.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950   -0.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    0.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    0.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    0.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9290    1.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2478   -4.0562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -4.0531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7635   -0.3978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -1.0130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -1.3963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
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  9 12  1  0  0  0  0
  9 33  1  6  0  0  0
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 10 22  1  6  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
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 12 21  1  1  0  0  0
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 13 23  1  1  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
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 14 39  1  0  0  0  0
 15 19  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  1  0  0  0  0
 17 25  2  0  0  0  0
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 18 45  1  0  0  0  0
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 19 47  1  0  0  0  0
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 20 50  1  0  0  0  0
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 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 26  1  0  0  0  0
 23 28  1  0  0  0  0
 24 27  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 27  1  0  0  0  0
 25 56  1  0  0  0  0
 26 29  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 29 30  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11047951

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
825

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADwSAgAACCAAAAgCIAqDSCAAAAAAgAAAACAEAAEgAABIAAQAAQAAEgAAIAQOLyPCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(8S,9R,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]-4-oxo-butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(8S,9R,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]-4-oxobutanoic acid

> <PUBCHEM_IUPAC_NAME>
4-[(8S,9R,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]-4-oxobutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(8S,9R,10R,11R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]-4-oxidanylidene-butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(8S,9R,10R,11R,13S,14S,17S)-17-acetyl-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]-4-keto-butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H34O5/c1-14(26)19-6-7-20-17-5-4-15-12-16(27)10-11-24(15,2)23(17)18(13-25(19,20)3)21(28)8-9-22(29)30/h12,17-20,23H,4-11,13H2,1-3H3,(H,29,30)/t17-,18-,19+,20-,23+,24-,25+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GSPDDIGAPMDDFA-BVFVKOLWSA-N

> <PUBCHEM_XLOGP3>
2.1

> <PUBCHEM_EXACT_MASS>
414.241

> <PUBCHEM_MOLECULAR_FORMULA>
C25H34O5

> <PUBCHEM_MOLECULAR_WEIGHT>
414.542

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)C(=O)CCC(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C(=O)CCC(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
88.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.241

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
45

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  22  6
12  21  5
13  23  5
6  18  5
7  31  6
8  32  5
9  33  6

$$$$
10896646
  -OEChem-03101714282D

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 30 70  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 71  1  0  0  0  0
 34 36  2  0  0  0  0
 34 72  1  0  0  0  0
 35 37  2  0  0  0  0
 35 73  1  0  0  0  0
 36 37  1  0  0  0  0
 36 74  1  0  0  0  0
 37 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10896646

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
980

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OABAAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGDBAAAAGgQAAAAADxSg0AIyCYAABAiIAqDSCAACAAAgCBAIiBkAAMgIIDKgERCCIAAkgAAoiQeLzPDPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8S,9S,10R,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] 4-oxo-4-phenylsulfanyl-butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-oxo-4-(phenylthio)butanoic acid [(8S,9S,10R,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(8S,9S,10R,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] 4-oxo-4-phenylsulfanylbutanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8S,9S,10R,11S,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] 4-oxidanylidene-4-phenylsulfanyl-butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-keto-4-(phenylthio)butyric acid [(8S,9S,10R,11S,13S,14S,17S)-17-acetyl-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H38O5S/c1-19(32)24-11-12-25-23-10-9-20-17-21(33)15-16-30(20,2)29(23)26(18-31(24,25)3)36-27(34)13-14-28(35)37-22-7-5-4-6-8-22/h4-8,17,23-26,29H,9-16,18H2,1-3H3/t23-,24+,25-,26-,29+,30-,31+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YHQQLTKVGUONIE-PXSQSEOHSA-N

> <PUBCHEM_XLOGP3>
4.8

> <PUBCHEM_EXACT_MASS>
522.244

> <PUBCHEM_MOLECULAR_FORMULA>
C31H38O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
522.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)OC(=O)CCC(=O)SC5=CC=CC=C5)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)OC(=O)CCC(=O)SC5=CC=CC=C5)C

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
522.244

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  40  6
11  22  5
14  23  5
13  2  5
32  33  8
32  34  8
33  35  8
34  36  8
35  37  8
36  37  8
7  18  5
8  38  6
9  39  5

$$$$
10742937
  -OEChem-03101714282D

 66 70  0     1  0  0  0  0  0999 V2000
    3.8114   -3.3742    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.1493    1.6151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1848    2.5116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1650    0.2120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.7239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.2761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.7761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.2761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    1.0287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271    1.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -0.7829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -0.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0511    1.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0319    1.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7023    2.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    1.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8722    1.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7851    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7694    2.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5951    1.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5794    3.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4923    2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.1213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.1954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.1489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.6989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.6989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.1477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -0.8900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.3066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.6163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.1908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.6387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.7021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6337    1.8757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8390    2.2462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4684    1.4516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.8213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.8182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.2478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.2632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.2123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.8371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.2219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.1615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1624    2.3066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1180    3.1823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2423    3.1379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8488    0.7681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2034    3.0410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1610    1.7180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5157    3.9909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9945    3.3295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
 10  2  1  6  0  0  0
  2 27  1  0  0  0  0
  3 22  2  0  0  0  0
  4 25  2  0  0  0  0
  5 27  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  1  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 34  1  6  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 35  1  1  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 36  1  6  0  0  0
 10 15  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 18  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  1  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 19  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  2  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 23  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 25  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 62  1  0  0  0  0
 30 32  2  0  0  0  0
 30 63  1  0  0  0  0
 31 33  2  0  0  0  0
 31 64  1  0  0  0  0
 32 33  1  0  0  0  0
 32 65  1  0  0  0  0
 33 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10742937

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
902

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAEAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGDBAAAAGgIAAAAAD0aAmAAyCIAABACIAqDSCAICAAAkAAAIiAFACshIJjKBNRyCMQAkwAEIqYeIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8R,9S,10R,13S,14S,17R)-17-acetyl-4-chloro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
benzoic acid [(8R,9S,10R,13S,14S,17R)-17-acetyl-4-chloro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(8R,9S,10R,13S,14S,17R)-17-acetyl-4-chloro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8R,9S,10R,13S,14S,17R)-4-chloranyl-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzoic acid [(8R,9S,10R,13S,14S,17R)-17-acetyl-4-chloro-3-keto-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H33ClO4/c1-17(30)28(33-25(32)18-7-5-4-6-8-18)16-12-21-19-9-10-22-24(29)23(31)13-14-26(22,2)20(19)11-15-27(21,28)3/h4-8,19-21H,9-16H2,1-3H3/t19-,20+,21+,26-,27+,28+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NNYMCDKKQFCEJP-KFYXJCSSSA-N

> <PUBCHEM_XLOGP3>
6.2

> <PUBCHEM_EXACT_MASS>
468.207

> <PUBCHEM_MOLECULAR_FORMULA>
C28H33ClO4

> <PUBCHEM_MOLECULAR_WEIGHT>
469.018

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1(CCC2C1(CCC3C2CCC4=C(C(=O)CCC34C)Cl)C)OC(=O)C5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C(C(=O)CC[C@]34C)Cl)C)OC(=O)C5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
60.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
468.207

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  21  5
10  2  6
28  29  8
28  30  8
29  31  8
30  32  8
31  33  8
32  33  8
6  17  5
7  34  6
8  35  5
9  36  6

$$$$
10508181
  -OEChem-03101714282D

102109  0     1  0  0  0  0  0999 V2000
    7.1848    2.1512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1650   -0.1484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9740    0.4224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.3635    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.6365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -1.1366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    0.6682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.6365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    0.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -1.1434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5431   -2.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0511    1.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1493    1.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8168    1.1230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4046    1.9320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3991    1.8275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7430   -2.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8059    0.9139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0319    1.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8722    1.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7023    2.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5386    1.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8767   -1.2505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 31  2  0  0  0  0
  3 43  2  0  0  0  0
  4 46  2  0  0  0  0
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 16 61  1  0  0  0  0
 16 62  1  0  0  0  0
 17 31  1  0  0  0  0
 17 63  1  0  0  0  0
 17 64  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 37  1  1  0  0  0
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 20 23  1  0  0  0  0
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 21 22  1  0  0  0  0
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 22 68  1  0  0  0  0
 23 26  1  0  0  0  0
 23 29  1  0  0  0  0
 23 69  1  6  0  0  0
 24 41  1  0  0  0  0
 25 35  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 26 36  1  0  0  0  0
 26 40  1  0  0  0  0
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 27 31  1  0  0  0  0
 27 34  2  0  0  0  0
 28 29  1  0  0  0  0
 28 72  1  0  0  0  0
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 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 32 34  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
 33 39  1  0  0  0  0
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
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 35 43  1  0  0  0  0
 35 84  1  0  0  0  0
 35 85  1  0  0  0  0
 36 39  1  0  0  0  0
 36 45  2  0  0  0  0
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 37 87  1  0  0  0  0
 37 88  1  0  0  0  0
 38 43  1  0  0  0  0
 38 89  1  0  0  0  0
 39 90  1  0  0  0  0
 39 91  1  0  0  0  0
 40 44  1  0  0  0  0
 40 92  1  0  0  0  0
 40 93  1  0  0  0  0
 41 94  1  0  0  0  0
 41 95  1  0  0  0  0
 41 96  1  0  0  0  0
 42 97  1  0  0  0  0
 42 98  1  0  0  0  0
 42 99  1  0  0  0  0
 44 46  1  0  0  0  0
 44100  1  0  0  0  0
 44101  1  0  0  0  0
 45 46  1  0  0  0  0
 45102  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10508181

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1510

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAYIAAAAwYMGCAAAAAGDAAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAYMJiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,10R,13S,14S)-17-[2-[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,10R,13S,14S)-17-[2-[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-oxoethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(8R,9S,10R,13S,14S)-17-[2-[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,10R,13S,14S)-17-[2-[(8R,9S,10R,13S,14S,17R)-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,10R,13S,14S)-17-[2-[(8R,9S,10R,13S,14S,17R)-17-acetyl-3-keto-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C42H56O4/c1-25(43)42(21-16-35-31-9-7-27-23-29(45)13-18-39(27,3)34(31)15-20-41(35,42)5)24-37(46)36-11-10-32-30-8-6-26-22-28(44)12-17-38(26,2)33(30)14-19-40(32,36)4/h11,22-23,30-35H,6-10,12-21,24H2,1-5H3/t30-,31+,32-,33-,34-,35-,38-,39-,40-,41-,42-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UTTBGUUHFJDSCT-LSLSEZOZSA-N

> <PUBCHEM_XLOGP3_AA>
7.4

> <PUBCHEM_EXACT_MASS>
624.418

> <PUBCHEM_MOLECULAR_FORMULA>
C42H56O4

> <PUBCHEM_MOLECULAR_WEIGHT>
624.906

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)CC(=O)C5=CCC6C5(CCC7C6CCC8=CC(=O)CCC78C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)CC(=O)C5=CC[C@@H]6[C@@]5(CC[C@H]7[C@H]6CCC8=CC(=O)CC[C@]78C)C

> <PUBCHEM_CACTVS_TPSA>
68.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
624.418

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
46

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
250

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  30  5
18  37  5
19  65  6
20  66  5
23  69  6
26  42  5
5  16  5
6  47  6
7  48  5
8  17  6
9  49  6

$$$$
10505948
  -OEChem-03101714282D

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    2.8680   -1.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7023    2.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    1.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8722    1.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5951    1.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5794    3.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4923    2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.1213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.1954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.1489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.6989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.6989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.1477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -0.8900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.3066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.6163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.1908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.6387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.7021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6337    1.8757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8390    2.2462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4684    1.4516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.8213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.8182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.2478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.2632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.2123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.8371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.2219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.1615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1624    2.3066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1180    3.1823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2423    3.1379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8488    0.7681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2034    3.0410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1610    1.7180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5157    3.9909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9945    3.3295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
 10  2  1  6  0  0  0
  2 27  1  0  0  0  0
  3 22  2  0  0  0  0
  4 25  2  0  0  0  0
  5 27  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  1  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 34  1  6  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 35  1  1  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 36  1  6  0  0  0
 10 15  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 18  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  1  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 19  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  2  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 23  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 25  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 62  1  0  0  0  0
 30 32  2  0  0  0  0
 30 63  1  0  0  0  0
 31 33  2  0  0  0  0
 31 64  1  0  0  0  0
 32 33  1  0  0  0  0
 32 65  1  0  0  0  0
 33 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10505948

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
902

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAEAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGDBAAAAGgBAAAABj0SAmAAyCIAABACIAqDSCAICAAAkAAAIiAFACOgoJjKANRyCMQAkwAEIqYeIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8R,9S,10R,13S,14S,17R)-17-acetyl-4-bromo-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
benzoic acid [(8R,9S,10R,13S,14S,17R)-17-acetyl-4-bromo-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(8R,9S,10R,13S,14S,17R)-17-acetyl-4-bromo-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8R,9S,10R,13S,14S,17R)-4-bromanyl-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzoic acid [(8R,9S,10R,13S,14S,17R)-17-acetyl-4-bromo-3-keto-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H33BrO4/c1-17(30)28(33-25(32)18-7-5-4-6-8-18)16-12-21-19-9-10-22-24(29)23(31)13-14-26(22,2)20(19)11-15-27(21,28)3/h4-8,19-21H,9-16H2,1-3H3/t19-,20+,21+,26-,27+,28+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KXMABLOSWANCKP-KFYXJCSSSA-N

> <PUBCHEM_XLOGP3>
6.3

> <PUBCHEM_EXACT_MASS>
512.156

> <PUBCHEM_MOLECULAR_FORMULA>
C28H33BrO4

> <PUBCHEM_MOLECULAR_WEIGHT>
513.472

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1(CCC2C1(CCC3C2CCC4=C(C(=O)CCC34C)Br)C)OC(=O)C5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C(C(=O)CC[C@]34C)Br)C)OC(=O)C5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
60.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
512.156

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  21  5
10  2  6
28  29  8
28  30  8
29  31  8
30  32  8
31  33  8
32  33  8
6  17  5
7  34  6
8  35  5
9  36  6

$$$$
10476437
  -OEChem-03101714282D

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    8.0319    1.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    0.5968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423    1.4172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1931    2.6383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.0968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.9032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -1.4032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.9032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    0.4016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271    0.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -1.4100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610    0.0968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -2.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -2.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163   -0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3340    0.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9204   -0.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2415    2.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4996    3.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.7484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.8225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.0718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.0718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.7168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.7748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.8179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.0116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -3.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -2.3292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.0968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.7168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.0968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -3.4484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -3.4453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -0.3793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -0.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005   -0.2602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2087    0.1165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320   -0.6753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.7886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.4753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.2168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.6213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4182   -0.6692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2839   -0.8079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4226    0.0579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9152    3.4614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0395    3.4170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0839    2.5413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
 11  2  1  6  0  0  0
  2 28  1  0  0  0  0
 14  3  1  1  0  0  0
  3 53  1  0  0  0  0
  4 23  2  0  0  0  0
  5 26  2  0  0  0  0
  6 28  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  1  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 30  1  6  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 31  1  1  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  1  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 20  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  2  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 24  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 26  1  0  0  0  0
 25 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 29  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10476437

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
820

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OQAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGwAACAAAD1SggAICCAAABgCIAqDSCAIAAAAgAAAACAFAAEgAEBIAAQQCQAAEgAAIAQPIzPDPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8S,9R,10S,11S,13S,14S,17R)-17-ethanoyl-9-fluoranyl-10,13-dimethyl-11-oxidanyl-3-oxidanylidene-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11-hydroxy-3-keto-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H31FO5/c1-13(25)22(29-14(2)26)10-8-17-18-6-5-15-11-16(27)7-9-20(15,3)23(18,24)19(28)12-21(17,22)4/h11,17-19,28H,5-10,12H2,1-4H3/t17-,18-,19-,20-,21-,22-,23-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JKQQZJHNUVDHKP-FQJIPJFPSA-N

> <PUBCHEM_XLOGP3>
2.3

> <PUBCHEM_EXACT_MASS>
406.216

> <PUBCHEM_MOLECULAR_FORMULA>
C23H31FO5

> <PUBCHEM_MOLECULAR_WEIGHT>
406.494

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1(CCC2C1(CC(C3(C2CCC4=CC(=O)CCC43C)F)O)C)OC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)CC[C@@]43C)F)O)C)OC(=O)C

> <PUBCHEM_CACTVS_TPSA>
80.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
406.216

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  1  6
13  22  5
11  2  6
14  3  5
7  18  5
8  30  6
9  31  5

$$$$
10156152
  -OEChem-03101714282D

 59 62  0     1  0  0  0  0  0999 V2000
    8.0319    1.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423    1.4172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1931    2.6383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.0968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.9032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -1.4032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.9032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    0.4016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271    0.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -1.4100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -2.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -2.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3340    0.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9204   -0.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2415    2.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4996    3.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.7484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.8225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.4782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.0718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.0718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.7748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    0.6794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504   -0.0108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.8179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.0116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -3.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -2.3292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.0968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.7168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.0968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -3.4484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -3.4453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -0.3793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -0.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -0.4148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.2099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.4053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.7886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.4753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.6213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4182   -0.6692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2839   -0.8079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4226    0.0579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9152    3.4614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0395    3.4170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0839    2.5413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
  1 26  1  0  0  0  0
  2 21  2  0  0  0  0
  3 24  2  0  0  0  0
  4 26  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  1  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 28  1  6  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 29  1  1  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 30  1  6  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  1  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 22  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 24  1  0  0  0  0
 23 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 27  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10156152

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
737

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAAAAAAD0SAgAACCAAABACIAqDSCAIAAAAgAAAACAFAAEgAABIAAQQCAAAEgAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8R,9S,10R,13S,14S,17R)-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(8R,9S,10R,13S,14S,17R)-17-acetyl-3-keto-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H32O4/c1-14(24)23(27-15(2)25)12-9-20-18-6-5-16-13-17(26)7-10-21(16,3)19(18)8-11-22(20,23)4/h13,18-20H,5-12H2,1-4H3/t18-,19+,20+,21+,22+,23+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VTHUYJIXSMGYOQ-KOORYGTMSA-N

> <PUBCHEM_XLOGP3>
3.7

> <PUBCHEM_EXACT_MASS>
372.23

> <PUBCHEM_MOLECULAR_FORMULA>
C23H32O4

> <PUBCHEM_MOLECULAR_WEIGHT>
372.505

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)OC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)OC(=O)C

> <PUBCHEM_CACTVS_TPSA>
60.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
372.23

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  1  6
11  20  5
5  16  5
6  28  6
7  29  5
8  30  6

$$$$
9975445
  -OEChem-03101714282D

 56 59  0     1  0  0  0  0  0999 V2000
    8.2591    1.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8774    2.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.7009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    0.2991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -1.2009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.7009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -1.2078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393    0.6038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610    0.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -1.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -2.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -2.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3931    1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -0.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8763   -1.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271    1.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0341    0.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271    2.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.5461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.6202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.2759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0305    1.1414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    0.8817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.1914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.5725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.3149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.8228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -2.1269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.6156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.2138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -3.2462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -3.2431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -0.1770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -0.1616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -0.2126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.4122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.2030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.5863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.2730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.4191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9901    1.4891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8415    0.3717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6234    0.7684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2267    1.5503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0640    3.1091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9901    3.1091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 20  2  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 27  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  1  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 28  1  1  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 29  1  6  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  1  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  1  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 16  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  2  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 21  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 24  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 25  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 24 26  2  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9975445

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
717

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAICAEAAEgAABIAAQAAAAAAgAAIAYMJiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,10R,13R,14S,17S)-17-acetyl-10-methyl-13-prop-2-enoyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,10R,13R,14S,17S)-17-acetyl-10-methyl-13-(1-oxoprop-2-enyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(8R,9S,10R,13R,14S,17S)-17-acetyl-10-methyl-13-prop-2-enoyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,10R,13R,14S,17S)-17-ethanoyl-10-methyl-13-prop-2-enoyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,10R,13R,14S,17S)-17-acetyl-13-acryloyl-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H30O3/c1-4-21(26)23-12-10-19-17(20(23)8-7-18(23)14(2)24)6-5-15-13-16(25)9-11-22(15,19)3/h4,13,17-20H,1,5-12H2,2-3H3/t17-,18-,19+,20+,22+,23+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AUMQJXSAXJIYEL-SZAWYWIZSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
354.219

> <PUBCHEM_MOLECULAR_FORMULA>
C23H30O3

> <PUBCHEM_MOLECULAR_WEIGHT>
354.49

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C(=O)C=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C(=O)C=C

> <PUBCHEM_CACTVS_TPSA>
51.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.219

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  20  5
4  27  6
5  18  5
6  28  5
7  29  6
8  19  5

$$$$
9960082
  -OEChem-03101714282D

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    0.0000    8.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6936    0.6658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3972   10.5311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7563   11.9609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2352   12.6954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5006   13.1742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9502    5.1013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5297    3.3953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5035    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366    2.5636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1578    0.9779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 25  1  1  1  0  0  0
  1 93  1  0  0  0  0
  2 28  2  0  0  0  0
  3 36  2  0  0  0  0
  4 43  1  0  0  0  0
  4 97  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 44  1  6  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  1  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 45  1  1  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 46  1  6  0  0  0
  9 17  1  0  0  0  0
  9 21  1  0  0  0  0
  9 23  1  1  0  0  0
 10 14  1  0  0  0  0
 10 28  1  1  0  0  0
 10 47  1  0  0  0  0
 11 12  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 13 14  1  0  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 15 19  1  0  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  2  0  0  0  0
 18 20  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 34  1  1  0  0  0
 19 62  1  0  0  0  0
 19 63  1  0  0  0  0
 20 22  1  0  0  0  0
 20 27  1  0  0  0  0
 20 61  1  6  0  0  0
 21 31  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 22 24  1  0  0  0  0
 22 32  1  0  0  0  0
 22 66  1  1  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 24 29  1  0  0  0  0
 24 35  1  0  0  0  0
 24 70  1  6  0  0  0
 25 30  1  0  0  0  0
 25 71  1  0  0  0  0
 26 29  1  0  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 27 30  1  0  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
 28 38  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 31 36  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
 32 37  1  0  0  0  0
 32 82  1  0  0  0  0
 32 83  1  0  0  0  0
 33 36  1  0  0  0  0
 33 84  1  0  0  0  0
 34 85  1  0  0  0  0
 34 86  1  0  0  0  0
 34 87  1  0  0  0  0
 35 39  2  0  0  0  0
 35 40  1  0  0  0  0
 37 39  1  0  0  0  0
 37 88  1  0  0  0  0
 37 89  1  0  0  0  0
 38 90  1  0  0  0  0
 38 91  1  0  0  0  0
 38 92  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  2  0  0  0  0
 40 94  1  0  0  0  0
 41 43  2  0  0  0  0
 41 95  1  0  0  0  0
 42 43  1  0  0  0  0
 42 96  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9960082

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
970

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAYMAAAAwYMGDAAAAAGDBAAAAGgAACAAADxSgmAIyBoAAAgCIAqBSAAACAAAgIAAIiAEGCMgINjKCERKAcAAkwBEImQeIyPCPoAABAAAQAADAAAYAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

> <PUBCHEM_IUPAC_NAME>
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,10R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30O2.C18H24O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3;1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h12,16-19H,4-11H2,1-3H3;3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t16-,17+,18-,19-,20-,21+;14-,15-,16+,17+,18+/m01/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VBKJKYFABSYSJQ-HNOSYHRKSA-N

> <PUBCHEM_EXACT_MASS>
586.402

> <PUBCHEM_MOLECULAR_FORMULA>
C39H54O4

> <PUBCHEM_MOLECULAR_WEIGHT>
586.857

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C.CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C.C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
586.402

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
135

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
25  1  5
10  28  5
18  34  5
20  61  6
22  66  5
24  70  6
35  39  8
35  40  8
39  41  8
40  42  8
41  43  8
42  43  8
5  44  6
6  16  5
7  45  5
8  46  6
9  23  5

$$$$
9929903
  -OEChem-03101714282D

 66 70  0     1  0  0  0  0  0999 V2000
   10.4276    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4455   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8385    0.5493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8385   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9725   -0.9507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1065   -0.4507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7848    0.8540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9725    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1965   -0.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1065    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7848   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3684    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9886   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8385    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1885   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2697   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0905   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2042    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0954    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3218   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2530   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3134   -2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0739    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5814   -1.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4807   -1.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663   -2.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033   -0.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9285   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7119   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8426   -0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3473    1.2934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3710    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5740    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8944    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4959    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5337   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3221   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8292   -0.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8292    0.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2066   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5977   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4585    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8385    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2185    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6779    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8797    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0929   -3.1399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8242    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2090    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5842    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1172   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7101   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2554   -3.1689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2018    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6806    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9461    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1026   -1.6640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1633   -2.7654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9742   -2.9410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1007   -1.0072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479   -0.3884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972   -0.2042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9379   -0.5387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4998   -1.2908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5834   -2.1163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 22  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  1  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 29  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 30  1  1  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 31  1  6  0  0  0
  7 12  1  0  0  0  0
  7 19  1  1  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  1  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 17  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 17  2  0  0  0  0
 15 21  1  0  0  0  0
 16 20  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 22  2  0  0  0  0
 21 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 58  1  0  0  0  0
 25 28  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 27  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 27 28  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9929903

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
712

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYMAAAAwQIAAAAAAAGCAAAAAGgAAAAAADxSggAICAAAABACIAqBSAAAACAAgIAAACAEAAAgIABIAAQACAAAEgAAIgAOIyPCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(8S,9S,10R,13S,14S,17S)-3-(cyclopentoxy)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(8S,9S,10R,13S,14S,17S)-3-cyclopentyloxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

> <PUBCHEM_IUPAC_NAME>
1-[(8S,9S,10R,13S,14S,17S)-3-cyclopentyloxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(8S,9S,10R,13S,14S,17S)-3-cyclopentyloxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(8S,9S,10R,13S,14S,17S)-3-(cyclopentoxy)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H38O2/c1-17(27)22-10-11-23-21-9-8-18-16-20(28-19-6-4-5-7-19)12-14-25(18,2)24(21)13-15-26(22,23)3/h8,16,19,21-24H,4-7,9-15H2,1-3H3/t21-,22+,23-,24-,25-,26+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XAVRSHOUEXATJE-FBQZJRKBSA-N

> <PUBCHEM_XLOGP3>
6.2

> <PUBCHEM_EXACT_MASS>
382.287

> <PUBCHEM_MOLECULAR_FORMULA>
C26H38O2

> <PUBCHEM_MOLECULAR_WEIGHT>
382.588

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(=C4)OC5CCCC5)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(=C4)OC5CCCC5)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
382.287

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  14  5
4  29  6
5  30  5
6  31  6
7  19  5
9  18  5

$$$$
9862261
  -OEChem-03101714282D

 56 59  0     1  0  0  0  0  0999 V2000
    7.9821    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.5493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.9507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.4507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    0.8540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -0.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9229    0.0493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9229    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    1.2934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2046   -0.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.9959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.9928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9229   -0.5707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5429    0.0493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9229    0.6693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 23  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  1  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 25  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  1  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 27  1  6  0  0  0
  7 11  1  0  0  0  0
  7 19  1  1  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  1  0  0  0
 11 20  1  6  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  2  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 21  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 24  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 23  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 23  1  0  0  0  0
 22 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9862261

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
618

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAQMIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,13S,14S,16R,17S)-17-acetyl-10,13,16-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,10R,13S,14S,16R,17S)-17-acetyl-10,13,16-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(8S,9S,10R,13S,14S,16R,17S)-17-acetyl-10,13,16-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,10R,13S,14S,16R,17S)-17-ethanoyl-10,13,16-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,10R,13S,14S,16R,17S)-17-acetyl-10,13,16-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H32O2/c1-13-11-19-17-6-5-15-12-16(24)7-9-21(15,3)18(17)8-10-22(19,4)20(13)14(2)23/h12-13,17-20H,5-11H2,1-4H3/t13-,17-,18+,19+,20-,21+,22+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JYYRDDFNMDZIIP-SMWISZJMSA-N

> <PUBCHEM_XLOGP3>
4.3

> <PUBCHEM_EXACT_MASS>
328.24

> <PUBCHEM_MOLECULAR_FORMULA>
C22H32O2

> <PUBCHEM_MOLECULAR_WEIGHT>
328.496

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2C3CCC4=CC(=O)CCC4(C3CCC2(C1C(=O)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4([C@H]3CC[C@@]2([C@H]1C(=O)C)C)C

> <PUBCHEM_CACTVS_TPSA>
34.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.24

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  18  5
11  20  6
3  14  5
4  25  6
5  26  5
6  27  6
7  19  5

$$$$
9578170
  -OEChem-03101714282D

 72 75  0     1  0  0  0  0  0999 V2000
    5.8723    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    9.9997   12.7030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2817    6.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0176    7.6511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0138    6.6511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2740    4.6578    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.4107    9.7035    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4107   10.7035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5447    9.2035    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6786    9.7035    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7686    9.1966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3569   11.0082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5447   11.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6786   10.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3569    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5607    8.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9405   10.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7606    8.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4107   11.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6627    7.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8418    9.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7764   10.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6676   11.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8939    9.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8252    7.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8856    8.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6461   12.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1458    6.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1420    5.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099    5.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    3.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5420    4.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022    3.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381    3.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    8.8582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2841    8.7842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4148   10.1285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9694   11.1044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9432   11.6784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1462   11.6784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4666   11.2861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0681   10.5958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1059    8.8318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8943    9.0895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    7.5816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1699    8.2774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4014    9.7887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4014   10.6182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0307   11.7035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4107   12.3235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7907   11.7035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    7.1582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0637    7.1613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2500   10.2273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4519   10.2427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3963   10.1918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7811   10.8166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1564   10.2014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6894    9.8180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2823    9.1314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8276    6.9853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7739   11.5583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2528   12.2928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5182   12.7716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5495    6.3391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3518    4.5711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7530    5.2598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4123    5.7812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    3.3458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062    4.9766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998    2.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 23  2  0  0  0  0
  3 28  2  0  0  0  0
  4  5  1  0  0  0  0
  4 26  2  0  0  0  0
  5 28  1  0  0  0  0
  5 65  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  2  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 35  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  1  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 37  1  0  0  0  0
 11 18  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  1  0  0  0
 12 17  1  0  0  0  0
 12 23  1  1  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 20  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 20  1  0  0  0  0
 18 25  2  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 24  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 26  1  0  0  0  0
 25 61  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 28 29  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 30 32  1  0  0  0  0
 30 68  1  0  0  0  0
 31 33  2  0  0  0  0
 31 69  1  0  0  0  0
 32 34  2  0  0  0  0
 32 70  1  0  0  0  0
 33 34  1  0  0  0  0
 33 71  1  0  0  0  0
 34 72  1  0  0  0  0
M  CHG  2   1  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
9578170

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
857

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAAEAAAAAAAAAAAAAAAAAYAAAAA8YIEAAAAAAGDBgAAAHgAYAAAADwzBkgQ+gJNuEACoA7F3VACSgCAxAiAa2CG4ZJgIYPLAkbGUIAhgmADIyAcYiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(Z)-[(10R,13S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]-2-pyridin-1-ium-1-yl-acetamide;chloride

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(Z)-[(10R,13S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]-2-(1-pyridin-1-iumyl)acetamide;chloride

> <PUBCHEM_IUPAC_NAME>
N-[(Z)-[(10R,13S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]-2-pyridin-1-ium-1-ylacetamide;chloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(Z)-[(10R,13S,17S)-17-ethanoyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]-2-pyridin-1-ium-1-yl-ethanamide;chloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(Z)-[(10R,13S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]-2-pyridin-1-ium-1-yl-acetamide;chloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H37N3O2.ClH/c1-19(32)23-9-10-24-22-8-7-20-17-21(29-30-26(33)18-31-15-5-4-6-16-31)11-13-27(20,2)25(22)12-14-28(23,24)3;/h4-6,15-17,22-25H,7-14,18H2,1-3H3;1H/b29-21-;/t22?,23-,24?,25?,27+,28-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
KTWNITMBESLFFB-JKZURDDCSA-N

> <PUBCHEM_EXACT_MASS>
483.265

> <PUBCHEM_MOLECULAR_FORMULA>
C28H38ClN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
484.081

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=NNC(=O)C[N+]5=CC=CC=C5)CCC34C)C.[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CCC2[C@@]1(CCC3C2CCC4=C/C(=N\NC(=O)C[N+]5=CC=CC=C5)/CC[C@]34C)C.[Cl-]

> <PUBCHEM_CACTVS_TPSA>
62.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
483.265

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  37  3
11  22  5
12  23  5
30  32  8
31  33  8
32  34  8
33  34  8
6  30  8
6  31  8
7  35  3
8  19  5
9  36  3

$$$$
9577162
  -OEChem-03101714282D

 58 61  0     1  0  0  0  0  0999 V2000
    2.0000   -2.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391    2.6520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    1.7014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.7600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    0.2400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271   -1.2600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.7600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -1.2669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    0.5447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -1.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -2.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -2.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    2.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    2.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.6052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.6793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    0.9841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.2149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.2149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    0.8226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.1323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.6317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.3740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.6747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.1547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -2.1860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.8600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -3.3052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -3.3022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -0.2361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -0.2207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -0.2717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.3531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.6454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.3321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.4782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4436    2.6536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5681    2.7010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5207    1.8255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0455    2.2515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5243    2.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7898    3.4649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  2  0  0  0  0
  2  3  1  0  0  0  0
  2 25  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  1  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 27  1  1  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  6  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  1  0  0  0
  9 13  1  0  0  0  0
  9 20  1  1  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  2  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 21  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 23  1  0  0  0  0
 22 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9577162

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
636

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAHgAEAAAADwyBgAICAAAQAACoA6ByAAAAAAAgAAAACAEwAEgAABIAAQAAAAAAgAAIAQMIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,13S,14S,17S)-17-[(E)-N-methoxy-C-methyl-carbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,10R,13S,14S,17S)-17-[(1E)-1-methoxyiminoethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(8S,9S,10R,13S,14S,17S)-17-[(E)-N-methoxy-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,10R,13S,14S,17S)-17-[(E)-N-methoxy-C-methyl-carbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,10R,13S,14S,17S)-17-[(E)-N-methoxy-C-methyl-carbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H33NO2/c1-14(23-25-4)18-7-8-19-17-6-5-15-13-16(24)9-11-21(15,2)20(17)10-12-22(18,19)3/h13,17-20H,5-12H2,1-4H3/b23-14+/t17-,18+,19-,20-,21-,22+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VYLBCLACJZSBPC-RTXDEMRGSA-N

> <PUBCHEM_XLOGP3>
4.5

> <PUBCHEM_EXACT_MASS>
343.251

> <PUBCHEM_MOLECULAR_FORMULA>
C22H33NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
343.511

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=NOC)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=N\OC)/[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C

> <PUBCHEM_CACTVS_TPSA>
38.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
343.251

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
4  26  6
5  15  5
6  27  5
7  28  6
8  19  5
9  20  5

$$$$
7048588
  -OEChem-03101714282D

 53 56  0     1  0  0  0  0  0999 V2000
    7.9821    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    0.5493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271   -0.9507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610   -0.4507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -0.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    0.8540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    1.2934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.9959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.9928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  6  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  1  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  6  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  6  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  1  0  0  0
  8 13  1  0  0  0  0
  8 19  1  1  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  2  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 20  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7048588

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
589

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAQMIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(8R,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,10R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17-,18+,19+,20+,21-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RJKFOVLPORLFTN-QMFSVNIWSA-N

> <PUBCHEM_XLOGP3>
3.9

> <PUBCHEM_EXACT_MASS>
314.225

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30O2

> <PUBCHEM_MOLECULAR_WEIGHT>
314.469

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@@H]2CCC4=CC(=O)CC[C@]34C)C

> <PUBCHEM_CACTVS_TPSA>
34.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.225

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  24  6
4  15  5
5  25  6
6  26  6
7  18  5
8  19  5

$$$$
6452296
  -OEChem-03101714282D

 65 68  0     1  0  0  0  0  0999 V2000
    5.6489   -0.9794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    5.0894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3810   -0.9728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2605   -4.4694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5284   -4.4761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.0898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    3.0898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271    1.5898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610    2.0898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510    1.5830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    3.3946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    3.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    3.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393    1.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431    0.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    2.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430    0.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451    0.0206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    4.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242    2.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    2.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    4.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763    1.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    0.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    4.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169   -1.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5207   -2.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3887   -2.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3925   -3.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830    1.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664    1.1705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    2.5148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    3.8339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    4.0648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    4.0648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    3.6724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    2.9822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883    1.2182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767    1.4759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -0.0321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523    0.6638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    2.1751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    3.0046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087   -0.2905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    4.0898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    4.7098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    4.0898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    2.6137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    2.6291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    2.5782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    3.2029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    2.5877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718    2.2044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647    1.5177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -0.6283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    3.9446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    4.6792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    5.1580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9098   -2.3708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3109   -3.0595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9997   -3.0780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5985   -2.3893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2629   -5.0894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 19  1  1  1  0  0  0
  1 28  1  0  0  0  0
  2 23  2  0  0  0  0
  3 26  2  0  0  0  0
  4 28  2  0  0  0  0
  5 31  1  0  0  0  0
  5 65  1  0  0  0  0
  6 31  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 32  1  6  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  1  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 33  1  1  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 34  1  6  0  0  0
 11 18  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  1  0  0  0
 12 17  1  0  0  0  0
 12 23  1  1  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 19  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  2  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 24  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 26  1  0  0  0  0
 25 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 30 31  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6452296

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
843

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICCAAABgCIAqDSCAAAAAAgAAAACAEAAEgABBIAIQACUAAEgAAIIQPLyPCPgAAAAAAAAADAAAYAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[(6R,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl]oxy]-4-oxo-butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[(6R,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl]oxy]-4-oxobutanoic acid

> <PUBCHEM_IUPAC_NAME>
4-[[(6R,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl]oxy]-4-oxobutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[(6R,8S,9S,10R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl]oxy]-4-oxidanylidene-butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[(6R,8S,9S,10R,13S,14S,17S)-17-acetyl-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl]oxy]-4-keto-butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H34O6/c1-14(26)17-4-5-18-16-13-21(31-23(30)7-6-22(28)29)20-12-15(27)8-10-25(20,3)19(16)9-11-24(17,18)2/h12,16-19,21H,4-11,13H2,1-3H3,(H,28,29)/t16-,17+,18-,19-,21+,24+,25+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QYQJIYPYLWZOPR-BTGMICCMSA-N

> <PUBCHEM_XLOGP3>
2.6

> <PUBCHEM_EXACT_MASS>
430.236

> <PUBCHEM_MOLECULAR_FORMULA>
C25H34O6

> <PUBCHEM_MOLECULAR_WEIGHT>
430.541

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CC(C4=CC(=O)CCC34C)OC(=O)CCC(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4=CC(=O)CC[C@]34C)OC(=O)CCC(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
97.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
430.236

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
19  1  5
10  34  6
11  22  5
12  23  5
7  32  6
8  20  5
9  33  5

$$$$
6451655
  -OEChem-03101714282D

 63 66  0     1  0  0  0  0  0999 V2000
    7.4149   -0.7156    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    4.3154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1815   -3.6954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4496   -3.7154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.3158    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3931    2.3158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    0.8158    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610    1.3158    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7510    0.8090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    2.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393    2.6206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610    2.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393    1.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -0.2257    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9229    1.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -0.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -0.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    3.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242    1.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    1.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    3.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763    0.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -0.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -0.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    3.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4264   -1.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2982   -2.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3097   -3.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830    0.4706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664    0.3965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    1.7408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    3.2908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    3.2908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    3.0599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    2.8984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    2.2082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883    0.4442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767    0.7019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5491   -0.8457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    1.4011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    2.2306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -1.2294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -1.2263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    3.3158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    3.9358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    3.3158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    1.8397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    1.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    1.8042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    2.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    1.8137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718    1.4304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647    0.7437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -1.4024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    3.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    3.9051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    4.3840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8146   -1.6150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2211   -2.3006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9100   -2.3061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5035   -1.6205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1887   -4.3154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  6  0  0  0
  1 27  1  0  0  0  0
  2 22  2  0  0  0  0
  3 25  2  0  0  0  0
  4 29  1  0  0  0  0
  4 63  1  0  0  0  0
  5 29  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 30  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  1  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 32  1  0  0  0  0
 10 17  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  1  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  1  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 18  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  2  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 23  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 25  1  0  0  0  0
 24 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 28  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 29  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6451655

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
758

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OABAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgQACAAADwSEwACCCAAAAgiIAqDSCAAAAAAgABAACAEAAEgAABIgAQAAQAAAgAAoAQMIiMCPgAAAAAAAAACgAAUAACgAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[[(7R,10R,13S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl]sulfanyl]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[(7R,10R,13S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl]thio]propanoic acid

> <PUBCHEM_IUPAC_NAME>
3-[[(7R,10R,13S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl]sulfanyl]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[[(7R,10R,13S,17S)-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl]sulfanyl]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[[(7R,10R,13S,17S)-17-acetyl-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl]thio]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H34O4S/c1-14(25)17-4-5-18-22-19(7-10-24(17,18)3)23(2)9-6-16(26)12-15(23)13-20(22)29-11-8-21(27)28/h12,17-20,22H,4-11,13H2,1-3H3,(H,27,28)/t17-,18?,19?,20-,22?,23+,24-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BOJZZBMFGDYFER-IETBCCMDSA-N

> <PUBCHEM_XLOGP3>
3.5

> <PUBCHEM_EXACT_MASS>
418.218

> <PUBCHEM_MOLECULAR_FORMULA>
C24H34O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
418.592

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2C(CC4=CC(=O)CCC34C)SCCC(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CCC2[C@@]1(CCC3C2[C@@H](CC4=CC(=O)CC[C@]34C)SCCC(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
96.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.218

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  1  6
10  21  5
12  22  5
6  30  3
7  19  5
8  31  3
9  32  3

$$$$
5487720
  -OEChem-03101714282D

 59 62  0     1  0  0  0  0  0999 V2000
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    7.9821    1.5486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.5491    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9290    2.5491    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.9290    3.5491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.4509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931   -1.4509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -1.9509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -1.4509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -1.9578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610   -0.4509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393   -0.1462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -1.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -2.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -2.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -3.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -0.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    0.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    1.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9290    1.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -2.2961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -2.3702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -1.0259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    0.5240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    0.5240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.1691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    0.2932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -2.3226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -2.0649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -3.5728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -2.8769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -1.3656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.5362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    0.5491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.1691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    0.5491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -3.9962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -3.9931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -0.9270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -0.9116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -0.9626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635   -0.3378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.9530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -1.3363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -2.0230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -4.1691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    0.4039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    1.1384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    1.6172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3920    1.2391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
  1 28  1  0  0  0  0
  2 23  2  0  0  0  0
  3 26  2  0  0  0  0
  4 28  1  0  0  0  0
  5  6  3  0  0  0  0
  5 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  1  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 30  1  6  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 31  1  1  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  6  0  0  0
 11 18  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  1  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  1  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 20  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 20  1  0  0  0  0
 18 25  2  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 24  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 26  1  0  0  0  0
 25 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 29  2  0  0  0  0
 29 59  1  0  0  0  0
M  CHG  2   4  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
5487720

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
852

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAHgAIAAAADxThgAYCCAAABACIAqBWQAAACAAgAAAACAEAAEgQABIAAQAAAAAEgAAMAQOIzPDPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-1-[[(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-diazonio-ethenolate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-1-[[(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-diazonioethenolate

> <PUBCHEM_IUPAC_NAME>
(E)-1-[[(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-diazonioethenolate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-2-diazonio-1-[[(8S,9S,10R,11R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]ethenolate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-1-[[(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-diazonio-ethenolate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H30N2O4/c1-13(26)17-6-7-18-16-5-4-14-10-15(27)8-9-22(14,2)21(16)19(11-23(17,18)3)29-20(28)12-25-24/h10,12,16-19,21H,4-9,11H2,1-3H3/b20-12+/t16-,17+,18-,19+,21+,22-,23+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QEDIRZDBKCRFRF-IMCFFWPVSA-N

> <PUBCHEM_XLOGP3>
4.5

> <PUBCHEM_EXACT_MASS>
398.221

> <PUBCHEM_MOLECULAR_FORMULA>
C23H30N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
398.503

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)OC(=C[N+]#N)[O-])C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O/C(=C/[N+]#N)/[O-])C

> <PUBCHEM_CACTVS_TPSA>
94.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
398.221

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  1  6
10  32  6
11  22  5
14  23  5
7  19  5
8  30  6
9  31  5

$$$$
5289373
  -OEChem-03101714282D

 65 68  0     1  0  0  0  0  0999 V2000
    4.7950   -0.3559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    1.1436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0630    3.6441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1969    2.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.8559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931   -1.8559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -2.3559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -1.8559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -2.3628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610   -0.8559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393   -0.5512    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -2.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -3.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -1.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -3.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -3.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -1.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -1.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    0.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -2.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    0.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    0.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9290    1.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9290    2.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0630    2.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -2.7011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -2.7752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -1.4309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    0.1190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    0.1190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610   -0.2359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018   -0.1118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -2.7276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -2.4699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -3.9778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -3.2819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -1.7706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.9412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    0.1441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.7641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    0.1441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -4.4012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -4.3981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -1.3320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -1.3166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -1.3676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635   -0.7428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -1.3580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -1.7413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -2.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -4.5741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563   -0.0011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    0.7334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    1.2122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3184    1.2518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7169    0.5615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5396    2.0364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1410    2.7267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5260    3.9541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
  1 28  1  0  0  0  0
  2 23  2  0  0  0  0
  3 26  2  0  0  0  0
  4 28  2  0  0  0  0
  5 31  1  0  0  0  0
  5 65  1  0  0  0  0
  6 31  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  1  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 32  1  6  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 33  1  1  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 34  1  6  0  0  0
 11 18  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  1  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  1  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  1  0  0  0  0
 18 25  2  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 24  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 26  1  0  0  0  0
 25 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 30 31  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5289373

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
843

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICCAAABgCIAqDSCAAAAAAgAAAACAEAAEgAABIAAQACQAAEgAAIAQPLzPDPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-4-oxo-butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-4-oxobutanoic acid

> <PUBCHEM_IUPAC_NAME>
4-[[(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-4-oxobutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[(8S,9S,10R,11R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-4-oxidanylidene-butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-4-keto-butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H34O6/c1-14(26)18-6-7-19-17-5-4-15-12-16(27)10-11-24(15,2)23(17)20(13-25(18,19)3)31-22(30)9-8-21(28)29/h12,17-20,23H,4-11,13H2,1-3H3,(H,28,29)/t17-,18+,19-,20+,23+,24-,25+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JBBNFGYRYNBDIH-DBGGZKJISA-N

> <PUBCHEM_XLOGP3>
2.4

> <PUBCHEM_EXACT_MASS>
430.236

> <PUBCHEM_MOLECULAR_FORMULA>
C25H34O6

> <PUBCHEM_MOLECULAR_WEIGHT>
430.541

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)OC(=O)CCC(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)OC(=O)CCC(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
97.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
430.236

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  1  6
10  34  6
11  22  5
14  23  5
7  19  5
8  32  6
9  33  5

$$$$
3082599
  -OEChem-03101714282D

 89 93  0     1  0  0  0  0  0999 V2000
    6.5271   -2.3559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821   -1.8564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.9082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950   -2.3559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    2.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    3.6441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0630    6.6441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9290    1.1441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -3.8559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931   -4.8559    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271   -5.3559    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610   -4.8559    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271   -3.3559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -3.5512    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7510   -5.3628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610   -3.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -5.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -4.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -6.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -2.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -6.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -6.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -4.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -4.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500   -2.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -5.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -6.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -6.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285   -2.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610   -1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610   -0.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950   -0.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    0.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 66  1  0  0  0  0
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 28 29  1  0  0  0  0
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 43 44  1  0  0  0  0
 43 88  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3082599

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1190

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PAAAAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGDBAAAAHgAQCAAADzzhmAYyDoLABgCIAqHSGAACAAAgIAAIiIGOCMgKJjKCkTOHcAAk1hGYmQe/yPCPoAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(10R,12S,13S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] 4-[[(1S)-1-[(4-hydroxyphenyl)methyl]-2-methoxy-2-oxo-ethyl]amino]-4-oxo-butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid [(10R,12S,13S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(10R,12S,13S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] 4-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(10R,12S,13S,17S)-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] 4-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[(1S)-1-(4-hydroxybenzyl)-2-keto-2-methoxy-ethyl]amino]-4-keto-butyric acid [(10R,12S,13S,17S)-17-acetyl-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C35H45NO8/c1-20(37)26-11-12-27-25-10-7-22-18-24(39)15-16-34(22,2)28(25)19-30(35(26,27)3)44-32(41)14-13-31(40)36-29(33(42)43-4)17-21-5-8-23(38)9-6-21/h5-6,8-9,18,25-30,38H,7,10-17,19H2,1-4H3,(H,36,40)/t25?,26-,27?,28?,29+,30+,34+,35-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QDRIHLHORYETQU-YXGNROOXSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
607.315

> <PUBCHEM_MOLECULAR_FORMULA>
C35H45NO8

> <PUBCHEM_MOLECULAR_WEIGHT>
607.744

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(C(CC3C2CCC4=CC(=O)CCC34C)OC(=O)CCC(=O)NC(CC5=CC=C(C=C5)O)C(=O)OC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CCC2[C@@]1([C@H](CC3C2CCC4=CC(=O)CC[C@]34C)OC(=O)CCC(=O)N[C@@H](CC5=CC=C(C=C5)O)C(=O)OC)C

> <PUBCHEM_CACTVS_TPSA>
136

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
607.315

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
60

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  1  6
10  21  5
11  45  3
12  46  3
13  47  3
15  26  5
16  25  5
38  39  8
38  40  8
39  42  8
40  43  8
42  44  8
43  44  8
35  9  5

$$$$
3037741
  -OEChem-03101714282D

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 10 18  1  0  0  0  0
 10 19  1  1  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 22  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 21 50  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  2  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3037741

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
687

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADwSggAICAAAAAgCIAqBSAAAAAAAgIAAACAEAAEgAEBIAAQAAAAAAgAAIAYMIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E,8S,9S,10R,13S,14S,17S)-17-acetyl-2-(hydroxymethylene)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(2E,8S,9S,10R,13S,14S,17S)-17-acetyl-2-(hydroxymethylidene)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(2E,8S,9S,10R,13S,14S,17S)-17-acetyl-2-(hydroxymethylidene)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E,8S,9S,10R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-2-(oxidanylmethylidene)-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,8S,9S,10R,13S,14S,17S)-17-acetyl-2-(hydroxymethylene)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H30O3/c1-13(24)17-6-7-18-16-5-4-15-10-20(25)14(12-23)11-22(15,3)19(16)8-9-21(17,18)2/h10,12,16-19,23H,4-9,11H2,1-3H3/b14-12+/t16-,17+,18-,19-,21+,22-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MRMWKDZMKGYFIR-KTTOSLSVSA-N

> <PUBCHEM_XLOGP3>
4.3

> <PUBCHEM_EXACT_MASS>
342.219

> <PUBCHEM_MOLECULAR_FORMULA>
C22H30O3

> <PUBCHEM_MOLECULAR_WEIGHT>
342.479

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)C(=CO)CC34C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)/C(=C/O)/C[C@]34C)C

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.219

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
24

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  19  5
4  26  6
5  15  5
6  27  5
7  28  6
8  20  5

$$$$
1742208
  -OEChem-03101714282D

 60 63  0     1  0  0  0  0  0999 V2000
    8.0319    1.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465    2.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8722    1.6754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8879    0.2723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.6062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.3938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.8938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.3938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    0.9109    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -0.9007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610    0.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1493    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7851    1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5951    1.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.1888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.4985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.2655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.5209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.5157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.8198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.6062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.2262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.6062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.9390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.9360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.1455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.7193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.1041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4476    2.3225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.2792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.9659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7146    0.5756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5074    0.6575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9586    1.3512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0973    2.2170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2315    2.3556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  1  0  0  0
  1 52  1  0  0  0  0
  2 22  2  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 25  2  0  0  0  0
  5 27  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  1  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 29  1  6  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 30  1  1  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 31  1  6  0  0  0
 10 15  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 18  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  1  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  2  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 23  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 25  1  0  0  0  0
 24 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 28  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1742208

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
754

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAAD0SggAICCAAABgCIAqDSCAIAAAAgAAAACAFAAEgAABIAAQQCQAAFgAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [2-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester

> <PUBCHEM_IUPAC_NAME>
[2-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-oxidanyl-3-oxidanylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [2-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-3-keto-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-keto-ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H32O5/c1-14(24)28-13-20(26)23(27)11-8-19-17-5-4-15-12-16(25)6-9-21(15,2)18(17)7-10-22(19,23)3/h12,17-19,27H,4-11,13H2,1-3H3/t17-,18+,19+,21+,22+,23-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HPAKILCZTKWIFK-PZCAJWILSA-N

> <PUBCHEM_XLOGP3>
2.5

> <PUBCHEM_EXACT_MASS>
388.225

> <PUBCHEM_MOLECULAR_FORMULA>
C23H32O5

> <PUBCHEM_MOLECULAR_WEIGHT>
388.504

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OCC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OCC(=O)[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O

> <PUBCHEM_CACTVS_TPSA>
80.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
388.225

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  1  5
12  21  5
6  17  5
7  29  6
8  30  5
9  31  6

$$$$
738539
  -OEChem-03101714282D

 43 44  0     0  0  0  0  0  0999 V2000
    4.5981    3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    3.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    2.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    2.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    3.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 20  1  0  0  0  0
  2 13  1  0  0  0  0
  2 21  1  0  0  0  0
  3 14  1  0  0  0  0
  3 34  1  0  0  0  0
  4 19  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  2  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
738539

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
293

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQCAAADATBmAYyBoLABgCAAiBCAACCCAAgIAAIiIAOjIgNJyKGsRuEcCtlwBWLuAew8B4OIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,6-dimethoxy-4-[[(4-methoxyphenyl)methylamino]methyl]phenol

> <PUBCHEM_IUPAC_CAS_NAME>
2,6-dimethoxy-4-[[(4-methoxyphenyl)methylamino]methyl]phenol

> <PUBCHEM_IUPAC_NAME>
2,6-dimethoxy-4-[[(4-methoxyphenyl)methylamino]methyl]phenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,6-dimethoxy-4-[[(4-methoxyphenyl)methylamino]methyl]phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,6-dimethoxy-4-[(p-anisylamino)methyl]phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H21NO4/c1-20-14-6-4-12(5-7-14)10-18-11-13-8-15(21-2)17(19)16(9-13)22-3/h4-9,18-19H,10-11H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
DXFDCRAUONKSFT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
303.147

> <PUBCHEM_MOLECULAR_FORMULA>
C17H21NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
303.358

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)CNCC2=CC(=C(C(=C2)OC)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)CNCC2=CC(=C(C(=C2)OC)O)OC

> <PUBCHEM_CACTVS_TPSA>
60

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
303.147

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
11  12  8
12  14  8
13  14  8
15  17  8
16  18  8
17  19  8
18  19  8
7  10  8
7  11  8
9  15  8
9  16  8

$$$$
538463
  -OEChem-03101714282D

 52 56  0     1  0  0  0  0  0999 V2000
    3.1386   -2.2727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0169    0.1139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7997    2.3437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4597   -0.8007    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7227   -1.4678    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3258   -1.3007    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1278   -2.3756    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1918   -0.8007    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1166   -2.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1918    0.1993    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4597    0.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3258    0.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0857    0.7340    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5937   -0.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0857   -1.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9918    0.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9918   -0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0606    1.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2159    1.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9918    2.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9356    0.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9356    1.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0128   -1.8012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1279   -3.2256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1852   -1.6507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1157   -2.8925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7330   -2.3386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9312   -0.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2477    0.7819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8492    0.0916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7243    1.1742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.1742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9037    0.2362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0568    0.0093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2837   -0.8376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6811   -1.8052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4794   -1.8144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2009   -1.4052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6026   -0.7154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8381    2.3974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4524    1.6985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5217    1.7666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6766    1.5331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9100    0.6880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7473   -0.7221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338   -1.5409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2527   -1.8544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3854    2.8546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5872    2.8454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4713    0.4433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2 16  2  0  0  0  0
  3 24  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 18  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 22  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 24  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 24  1  0  0  0  0
 23 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
538463

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
679

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAEgAAAYAAAAA0YIEAAAAAAGDAAAAAGgAAAAAAD1SggAICAAAABACIAqBSAAIAAAAgAAAACAFAAEgAABYAAQQCAAAEoAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H28O3/c1-12(22)21-18(24-21)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18H,4-9,11H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
LHNVKVKZPHUYQO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
328.204

> <PUBCHEM_MOLECULAR_FORMULA>
C21H28O3

> <PUBCHEM_MOLECULAR_WEIGHT>
328.452

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C12C(O1)CC3C2(CCC4C3CCC5=CC(=O)CCC45C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C12C(O1)CC3C2(CCC4C3CCC5=CC(=O)CCC45C)C

> <PUBCHEM_CACTVS_TPSA>
46.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.204

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
7

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  30  3
13  20  3
4  14  3
5  16  3
6  25  3
7  26  3
8  27  3

$$$$
521928
  -OEChem-03101714282D

 54 57  0     1  0  0  0  0  0999 V2000
    8.0319    1.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465    2.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.6062    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3931   -0.3938    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271   -0.8938    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610   -0.3938    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3393    0.9109    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7510   -0.9007    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271    1.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1493    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.1888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.4985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.2655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.5209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.5157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.8198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.6062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.2262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.6062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.9390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.9360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.1455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.7193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.1041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4476    2.3225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.2792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.9659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8090    0.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6281    0.8358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3153    1.6549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 48  1  0  0  0  0
  2 20  2  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 17  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  2  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 23  1  0  0  0  0
 22 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
521928

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
635

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAAD0SAgAACAAAAAgCIAqBSAAIAAAAgAAAACAFAAEgAABIAAQAAQAAEgAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
17-ethanoyl-10,13-dimethyl-17-oxidanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
DBPWSSGDRRHUNT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.2

> <PUBCHEM_EXACT_MASS>
330.219

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30O3

> <PUBCHEM_MOLECULAR_WEIGHT>
330.468

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.219

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
6

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
4  15  3
5  25  3
6  26  3
7  27  3
8  20  3
9  19  3

$$$$
493973
  -OEChem-03101714282D

 53 57  0     1  0  0  0  0  0999 V2000
    4.7689    0.0875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5208   -4.0565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5161   -0.0861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5519   -2.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8372    4.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841   -2.0862    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9180   -1.5862    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9180   -0.5861    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7841   -0.0861    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5748   -3.0580    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6501   -1.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810   -2.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501   -0.5861    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8001    0.9554    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5861   -3.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080   -0.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7238   -2.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5734   -3.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021    1.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7520    1.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5193   -4.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7836    0.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7688    2.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937    2.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8334    3.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513   -1.3347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3835   -0.9003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621   -2.1688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2607   -1.4785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8156   -1.7524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6445   -2.5640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1870   -0.8961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9965   -3.3528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7149   -3.7675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3964    0.0221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8035   -0.6646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5117   -3.0108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3064   -2.6402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9358   -1.8456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864    1.5444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900    0.8515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9521    0.8891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3645    1.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4858   -4.7297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1384   -4.1441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6712    0.1644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3933    0.6618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8959    1.3839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0530   -0.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3779    2.4454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9868    3.1412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3556    2.8760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 22  1  0  0  0  0
  3 13  1  0  0  0  0
  3 50  1  0  0  0  0
  4 18  2  0  0  0  0
  5 26  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 28  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 19  1  0  0  0  0
 14 21  1  0  0  0  0
 14 23  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 20  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  2  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 24  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 26  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 26  1  0  0  0  0
 25 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
493973

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
746

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OQAAAAAAAAAAAAAAAABIAYAAAAAwYIAAAAAAAGDAAAAAGwAACAAAD1SggAICAAAABgCIAqBSAAIAAAAgAAAACAFAAEgAEBIAAQQCQAAEgAAIAQPIzPDPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
9-fluoro-11-hydroxy-10,13-dimethyl-spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxetane]-3,3'-dione

> <PUBCHEM_IUPAC_CAS_NAME>
9-fluoro-11-hydroxy-10,13-dimethylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxetane]-3,3'-dione

> <PUBCHEM_IUPAC_NAME>
9-fluoro-11-hydroxy-10,13-dimethylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxetane]-3,3'-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
9-fluoranyl-10,13-dimethyl-11-oxidanyl-spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxetane]-3,3'-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
9-fluoro-11-hydroxy-10,13-dimethyl-spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxetane]-3,3'-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H27FO4/c1-18-7-5-13(23)9-12(18)3-4-15-14-6-8-20(17(25)11-26-20)19(14,2)10-16(24)21(15,18)22/h9,14-16,24H,3-8,10-11H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
NVDNCLODVOXYKU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.2

> <PUBCHEM_EXACT_MASS>
362.189

> <PUBCHEM_MOLECULAR_FORMULA>
C21H27FO4

> <PUBCHEM_MOLECULAR_WEIGHT>
362.441

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(=O)C=C1CCC3C2(C(CC4(C3CCC45C(=O)CO5)C)O)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CCC(=O)C=C1CCC3C2(C(CC4(C3CCC45C(=O)CO5)C)O)F

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
362.189

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
7

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  1  3
10  15  3
14  23  3
13  3  3
6  17  3
7  12  3
8  16  3

$$$$
493972
  -OEChem-03101714282D

 61 64  0     1  0  0  0  0  0999 V2000
    5.0182    0.3484    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0319    1.8387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.0824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423    1.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1931    3.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.5824    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3931   -0.4176    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271   -0.9176    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610   -0.4176    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3393    0.8871    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271    1.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.5824    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3393   -0.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -0.9245    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9229    0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.4869    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3931    1.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3340    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163    0.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489   -3.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9204    0.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
493972

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
892

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OQAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGwAACAAAD1SggAICCAAABgCIAqDSCAIAAAAgAAAICAFAAEgAEBIAAQQCQAAEgAAIAYPIzPDPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(17-acetyl-9-fluoro-11-hydroxy-6,10,13-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl) acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid (17-acetyl-9-fluoro-11-hydroxy-6,10,13-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl) ester

> <PUBCHEM_IUPAC_NAME>
(17-acetyl-9-fluoro-11-hydroxy-6,10,13-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl) acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(17-ethanoyl-9-fluoranyl-6,10,13-trimethyl-11-oxidanyl-3-oxidanylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl) ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid (17-acetyl-9-fluoro-11-hydroxy-3-keto-6,10,13-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H31FO5/c1-13-10-19-17-7-9-23(14(2)26,30-15(3)27)22(17,5)12-20(29)24(19,25)21(4)8-6-16(28)11-18(13)21/h6,8,11,13,17,19-20,29H,7,9-10,12H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
YRFXGQHBPBMFHW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.6

> <PUBCHEM_EXACT_MASS>
418.216

> <PUBCHEM_MOLECULAR_FORMULA>
C24H31FO5

> <PUBCHEM_MOLECULAR_WEIGHT>
418.505

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2C3CCC(C3(CC(C2(C4(C1=CC(=O)C=C4)C)F)O)C)(C(=O)C)OC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CC2C3CCC(C3(CC(C2(C4(C1=CC(=O)C=C4)C)F)O)C)(C(=O)C)OC(=O)C

> <PUBCHEM_CACTVS_TPSA>
80.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.216

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  1  3
11  21  3
13  35  3
15  22  3
18  42  3
7  19  3
8  31  3
9  32  3

$$$$
492401
  -OEChem-03101714282D

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 26 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 28 32  1  0  0  0  0
 29 31  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 30 31  1  0  0  0  0
 30 69  1  0  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 73  1  0  0  0  0
 34 36  1  0  0  0  0
 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
 35 37  1  6  0  0  0
 35 76  1  0  0  0  0
 36 77  1  0  0  0  0
 37 78  1  0  0  0  0
 37 79  1  0  0  0  0
 38 40  2  0  0  0  0
 38 80  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 83  1  0  0  0  0
 42 84  1  0  0  0  0
 42 85  1  0  0  0  0
M  CHG  2  10   1  11  -1
M  END
> <PUBCHEM_COMPOUND_CID>
492401

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1070

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAAAAAAAAAAAAAAAAAaIAAAAwYIEAAAAAAGDAAAAAHgAYCAAADzzhgAYDAAPABgCKAqFWUACAAAAgAAAACAEIAEiDEBIAwQAPQAAOhyILAcO4uMKPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)-2-oxolanyl]-5-methylpyrimidine-2,4-dione

> <PUBCHEM_IUPAC_NAME>
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione;(8S,9S,10R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;1-[(2R,4S,5S)-4-azido-5-methylol-tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30O2.C10H13N5O4/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3;1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h12,16-19H,4-11H2,1-3H3;3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t16-,17+,18-,19-,20-,21+;6-,7+,8+/m00/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IHILIWWENYGGJT-YVJVZGJCSA-N

> <PUBCHEM_EXACT_MASS>
581.321

> <PUBCHEM_MOLECULAR_FORMULA>
C31H43N5O6

> <PUBCHEM_MOLECULAR_WEIGHT>
581.714

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)N=[N+]=[N-].CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-].CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
581.321

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
45

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  43  6
13  23  5
14  44  5
15  45  6
16  27  5
17  28  5
35  37  6
38  40  8
40  41  8
36  7  6
7  38  8
7  39  8
33  8  5
9  39  8
9  41  8

$$$$
440105
  -OEChem-03101714282D

 54 57  0     1  0  0  0  0  0999 V2000
    4.7950    1.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    0.5493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.9507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.4507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -0.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393    0.8540    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610    0.5493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7396    1.4564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1241    0.2393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.9959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.9928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.6693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
  1 50  1  0  0  0  0
  2 20  2  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  1  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  1  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  6  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  1  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 17  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  2  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
440105

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
621

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAEBIAAQAAQAAEgAAIAQOIzPDPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,11R,13S,14S)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,10R,11R,13S,14S)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(8S,9S,10R,11R,13S,14S)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,10R,11R,13S,14S)-17-ethanoyl-10,13-dimethyl-11-oxidanyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,10R,11R,13S,14S)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16?,17-,18+,19+,20-,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BFZHCUBIASXHPK-ODYOLWGQSA-N

> <PUBCHEM_XLOGP3>
2.4

> <PUBCHEM_EXACT_MASS>
330.219

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30O3

> <PUBCHEM_MOLECULAR_WEIGHT>
330.468

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.219

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  1  6
10  30  3
4  25  6
5  16  5
6  26  5
7  27  6
8  19  5

$$$$
323087
  -OEChem-03101714282D

 63 67  0     1  0  0  0  0  0999 V2000
    7.9821    1.3921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5855    1.2665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2928    2.3426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391    1.8046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2283    2.9613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -1.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3931   -0.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271   -2.1074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610   -1.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7510   -2.1143    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3393   -0.3027    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    0.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2713    2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5820    3.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5605    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4587   -2.2240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0664   -2.4133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1980   -1.2974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    0.1367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -4.1527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -4.1496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -4.3256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8350    3.0892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1679    3.9608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7531    4.2949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  2  0  0  0  0
  2 26  2  0  0  0  0
  3 28  2  0  0  0  0
  4 29  2  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 28  1  0  0  0  0
  6 31  1  0  0  0  0
  6 61  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 32  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 34  1  0  0  0  0
 11 19  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 20  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  2  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 24  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 26  1  0  0  0  0
 25 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 62  1  0  0  0  0
 31 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
323087

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
921

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIEAAAAAAGDAAAAAHgAQAAAADwTBgAQDAAPAAACIAqFWUACAAAAgAgAICIGIAEiAABIAgSAEAAAIhyKIAcMYiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[2-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-oxo-ethyl]-1H-pyrimidine-2,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
3-[2-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl]-1H-pyrimidine-2,4-dione

> <PUBCHEM_IUPAC_NAME>
3-[2-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl]-1H-pyrimidine-2,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[2-(10,13-dimethyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-oxidanylidene-ethyl]-1H-pyrimidine-2,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[2-keto-2-(3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethyl]uracil

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H32N2O4/c1-24-10-7-16(28)13-15(24)3-4-17-18-5-6-20(25(18,2)11-8-19(17)24)21(29)14-27-22(30)9-12-26-23(27)31/h9,12-13,17-20H,3-8,10-11,14H2,1-2H3,(H,26,31)

> <PUBCHEM_IUPAC_INCHIKEY>
WLAFDRPKJPIOQB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.5

> <PUBCHEM_EXACT_MASS>
424.236

> <PUBCHEM_MOLECULAR_FORMULA>
C25H32N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
424.541

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2C(=O)CN4C(=O)C=CNC4=O)CCC5=CC(=O)CCC35C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CCC3C(C1CCC2C(=O)CN4C(=O)C=CNC4=O)CCC5=CC(=O)CCC35C

> <PUBCHEM_CACTVS_TPSA>
83.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
424.236

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
6

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
60

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  3
11  22  3
12  23  3
29  30  8
30  31  8
5  28  8
5  29  8
6  28  8
6  31  8
7  15  3
8  18  3
9  17  3

$$$$
273700
  -OEChem-03101714282D

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    9.7423    1.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1931    3.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3931   -0.4176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.9176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.4176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    0.8871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -0.9245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7430   -1.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8763   -0.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489   -3.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9204    0.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2415    2.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4996    3.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.0074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.4747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.2893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.8436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.4971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087   -2.7979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.5824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.1063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.1216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.6955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.0803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.3031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.9897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289   -3.4893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6513   -4.1069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2689   -3.4845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4182   -0.1837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2839   -0.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4226    0.5434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9152    3.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0395    3.9026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0839    3.0269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
  1 27  1  0  0  0  0
  2 21  2  0  0  0  0
  3 25  2  0  0  0  0
  4 27  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  1  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 29  1  6  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 30  1  1  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  6  0  0  0
  9 15  1  0  0  0  0
  9 21  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  1  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  1  0  0  0
 16 42  1  0  0  0  0
 17 23  2  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 22  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 26  1  0  0  0  0
 22 25  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 25  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 28  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
273700

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
767

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAAAAAAD0SAgAACCAAABACIAqDSCAIAAAAgAAAACAFAAEgAABIAAQQCAAAEgAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(6R,8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(6R,8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(6R,8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(6R,8R,9S,10R,13S,14S,17R)-17-ethanoyl-6,10,13-trimethyl-3-oxidanylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(6R,8R,9S,10R,13S,14S,17R)-17-acetyl-3-keto-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3/t14-,18-,19+,20+,22-,23+,24+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PSGAAPLEWMOORI-BMHIUQAOSA-N

> <PUBCHEM_XLOGP3>
4.1

> <PUBCHEM_EXACT_MASS>
386.246

> <PUBCHEM_MOLECULAR_FORMULA>
C24H34O4

> <PUBCHEM_MOLECULAR_WEIGHT>
386.532

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)C)C4(C1=CC(=O)CC4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CC(=O)CC4)C

> <PUBCHEM_CACTVS_TPSA>
60.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.246

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  1  6
10  20  5
16  24  5
5  18  5
6  29  6
7  30  5
8  31  6

$$$$
255970
  -OEChem-03101714282D

 54 57  0     1  0  0  0  0  0999 V2000
    5.0182    0.8009    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489   -3.0344    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.5348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    3.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.0348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    1.0348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.4652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610    0.0348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7510   -0.4720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393    1.3396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610    1.0348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -0.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.0344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8242    0.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163    0.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    2.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    2.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -0.8104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -0.8845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    2.0098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    2.0098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    1.7789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.6548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -0.8368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -0.5791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.0871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.3912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.9496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    2.0348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.6548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    2.0348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087   -2.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.5587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.5741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005    0.6779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2087    1.0545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320    0.2628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718    0.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.5372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    2.1548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.6833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    1.8896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    2.6242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    3.1030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
 19  2  1  6  0  0  0
 13  3  1  1  0  0  0
  3 50  1  0  0  0  0
  4 22  2  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 27  1  6  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  1  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 28  1  1  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 17  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  1  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  1  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 19  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 24  2  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 23  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  1  0  0  0  0
 24 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
255970

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
703

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MYAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGwAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAEBIAAQAAQAAEgAAIAQOIzPDPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6S,8S,9R,10S,11S,13S,14S,17S)-17-acetyl-6,9-difluoro-11-hydroxy-10,13-dimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(6S,8S,9R,10S,11S,13S,14S,17S)-17-acetyl-6,9-difluoro-11-hydroxy-10,13-dimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(6S,8S,9R,10S,11S,13S,14S,17S)-17-acetyl-6,9-difluoro-11-hydroxy-10,13-dimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6S,8S,9R,10S,11S,13S,14S,17S)-17-ethanoyl-6,9-bis(fluoranyl)-10,13-dimethyl-11-oxidanyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6S,8S,9R,10S,11S,13S,14S,17S)-17-acetyl-6,9-difluoro-11-hydroxy-10,13-dimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H28F2O3/c1-11(24)13-4-5-14-15-9-17(22)16-8-12(25)6-7-20(16,3)21(15,23)18(26)10-19(13,14)2/h8,13-15,17-18,26H,4-7,9-10H2,1-3H3/t13-,14+,15+,17+,18+,19-,20+,21+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GAMLTIKHOQMWBH-WHDPAWKTSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
366.201

> <PUBCHEM_MOLECULAR_FORMULA>
C21H28F2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
366.449

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CC(C3(C2CC(C4=CC(=O)CCC43C)F)F)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2C[C@@H](C4=CC(=O)CC[C@@]43C)F)F)O)C

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
366.201

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  1  6
10  21  5
12  22  5
19  2  6
13  3  5
6  27  6
7  18  5
8  28  5

$$$$
254017
  -OEChem-03101714282D

129135  0     1  0  0  0  0  0999 V2000
    7.4952    4.9745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2056    5.0386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1857   14.8209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4633    0.6658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6564    6.2596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8320   14.2828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357   10.5133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8564    3.7182    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8564    2.7182    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9904    2.2182    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1243    2.7182    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.8026    4.0229    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9904    4.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2143    2.2113    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.8026    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1243    3.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3862    3.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0064    1.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8564    4.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2063    1.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1084    0.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2875    2.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2220    3.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7973    4.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9288   13.5657    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9288   12.5657    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0628   12.0657    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3396    2.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1968   12.5657    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2709    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8750   13.8704    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0628   14.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8750   12.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1968   13.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4586   13.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3312    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0788   11.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3837    3.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9288   14.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2868   12.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7048    5.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1808   10.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2787   11.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9629    6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599   12.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3433   10.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1642   15.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0113    6.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120   12.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037   11.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4749   15.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2693    6.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4534   16.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3177    6.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7640   17.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5757    7.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7425   17.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9463    1.8729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7297    1.7988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8605    3.1432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3889    4.6931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5918    4.6931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5516    1.8465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3400    2.1042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9123    4.3008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 57128  1  0  0  0  0
 57129  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
254017

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1310

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAYMAAAAwYMGDAAAAAGDBAAAAGgAACAAAD1SgmAIyDoAABgCIAqDSCAICAAAgIAAIiAFGCMgIJjKCERaCcAAkwBEImQeIyPCPoAABAAAQAADAAAYAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl) hexanoate;(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) pentanoate

> <PUBCHEM_IUPAC_CAS_NAME>
hexanoic acid (17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl) ester;pentanoic acid (3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) ester

> <PUBCHEM_IUPAC_NAME>
(17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl) hexanoate;(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) pentanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(17-ethanoyl-10,13-dimethyl-3-oxidanylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl) hexanoate;(13-methyl-3-oxidanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) pentanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
hexanoic acid (17-acetyl-3-keto-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl) ester;valeric acid (3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H40O4.C23H32O3/c1-5-6-7-8-24(30)31-27(18(2)28)16-13-23-21-10-9-19-17-20(29)11-14-25(19,3)22(21)12-15-26(23,27)4;1-3-4-5-22(25)26-21-11-10-20-19-8-6-15-14-16(24)7-9-17(15)18(19)12-13-23(20,21)2/h17,21-23H,5-16H2,1-4H3;7,9,14,18-21,24H,3-6,8,10-13H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZPHUUJHTOZOTMD-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
784.528

> <PUBCHEM_MOLECULAR_FORMULA>
C50H72O7

> <PUBCHEM_MOLECULAR_WEIGHT>
785.119

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)C(=O)C.CCCCC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)C(=O)C.CCCCC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)O)C

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
784.528

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
57

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
11

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
90

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  59  3
11  60  3
12  24  3
14  23  3
25  39  3
26  81  3
27  82  3
29  85  3
31  86  3
40  43  8
40  45  8
43  46  8
45  49  8
46  50  8
49  50  8
8  19  3
9  58  3

$$$$
248929
  -OEChem-03101714282D

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    7.3931    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.9959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.9928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8860   -1.1267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7329   -1.3536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9598   -0.5067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
  1 25  1  0  0  0  0
  2 20  2  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 26  1  6  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  1  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 27  1  1  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 28  1  6  0  0  0
  8 13  1  0  0  0  0
  8 20  1  1  0  0  0
  8 29  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  2  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 21  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 23  1  0  0  0  0
 22 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
248929

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
638

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MABAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgQAAAAADwSEwACCAAAAAAiIAqBSAAAAAAAgABAACAEAAEgAABIgAQAAAAAAgAAIAQMIiMCPgAAAAAAAAACAAAQAACAAAUAACgAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,13S,14S,16R,17S)-17-acetyl-10,13-dimethyl-16-methylsulfanyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,10R,13S,14S,16R,17S)-17-acetyl-10,13-dimethyl-16-(methylthio)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(8S,9S,10R,13S,14S,16R,17S)-17-acetyl-10,13-dimethyl-16-methylsulfanyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,10R,13S,14S,16R,17S)-17-ethanoyl-10,13-dimethyl-16-methylsulfanyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,10R,13S,14S,16R,17S)-17-acetyl-10,13-dimethyl-16-(methylthio)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H32O2S/c1-13(23)20-19(25-4)12-18-16-6-5-14-11-15(24)7-9-21(14,2)17(16)8-10-22(18,20)3/h11,16-20H,5-10,12H2,1-4H3/t16-,17+,18+,19-,20+,21+,22+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MTOGCFGVYHTEAT-QQYXXPEKSA-N

> <PUBCHEM_XLOGP3>
4

> <PUBCHEM_EXACT_MASS>
360.212

> <PUBCHEM_MOLECULAR_FORMULA>
C22H32O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
360.556

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1C(CC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)SC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1[C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)SC

> <PUBCHEM_CACTVS_TPSA>
59.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
360.212

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  1  6
4  26  6
5  15  5
6  27  5
7  28  6
8  20  5
9  19  5

$$$$
248418
  -OEChem-03101714282D

 60 63  0     1  0  0  0  0  0999 V2000
    4.7950   -0.4032    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0319    1.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    0.5968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423    1.4172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1931    2.6383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.9032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    0.0968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271   -1.4032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.9032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    0.4016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271    0.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.0968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9229   -0.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -1.4100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5431   -2.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -1.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -2.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3340    0.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9204   -0.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2415    2.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4996    3.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.8225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.7748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.0718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.0718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.7168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.8179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.0116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4822   -1.8435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -3.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -2.3292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731   -1.9032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -2.5232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131   -1.9032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.0968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.7168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.0968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -3.4484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -3.4453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -0.3793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -0.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.2168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.7886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.4753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.6213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4182   -0.6692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2839   -0.8079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4226    0.0579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9152    3.4614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0395    3.4170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0839    2.5413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
 11  2  1  6  0  0  0
  2 28  1  0  0  0  0
 14  3  1  1  0  0  0
  3 51  1  0  0  0  0
  4 22  2  0  0  0  0
  5 27  2  0  0  0  0
  6 28  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  6  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  1  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 30  1  1  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 21  1  0  0  0  0
 16 23  1  0  0  0  0
 16 38  1  1  0  0  0
 17 20  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 27  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 27  1  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 28 29  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
248418

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
820

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OQAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGwAACAAAD1SggAICCAAABgCIAqDSCAIAAAAgAAAACAFAAEgAEBIAAQQCQAAEgAAIAQPIzPDPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8S,9S,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11-hydroxy-13,14-dimethyl-3-oxo-1,2,6,7,8,10,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(8S,9S,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11-hydroxy-13,14-dimethyl-3-oxo-1,2,6,7,8,10,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(8S,9S,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11-hydroxy-13,14-dimethyl-3-oxo-1,2,6,7,8,10,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8S,9S,10S,11S,13S,14S,17R)-17-ethanoyl-9-fluoranyl-13,14-dimethyl-11-oxidanyl-3-oxidanylidene-1,2,6,7,8,10,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(8S,9S,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11-hydroxy-3-keto-13,14-dimethyl-1,2,6,7,8,10,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H31FO5/c1-13(25)22(29-14(2)26)10-9-20(3)18-8-5-15-11-16(27)6-7-17(15)23(18,24)19(28)12-21(20,22)4/h11,17-19,28H,5-10,12H2,1-4H3/t17-,18-,19-,20-,21-,22-,23-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JCWIEVFTUMBMCU-FQJIPJFPSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
406.216

> <PUBCHEM_MOLECULAR_FORMULA>
C23H31FO5

> <PUBCHEM_MOLECULAR_WEIGHT>
406.494

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1(CCC2(C1(CC(C3(C2CCC4=CC(=O)CCC43)F)O)C)C)OC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@]1(CC[C@@]2([C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)CC[C@@H]43)F)O)C)C)OC(=O)C

> <PUBCHEM_CACTVS_TPSA>
80.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
406.216

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
16

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  1  6
16  38  5
11  2  6
14  3  5
7  18  6
8  19  5
9  30  5

$$$$
247929
  -OEChem-03101714282D

 51 54  0     1  0  0  0  0  0999 V2000
    7.9821    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.5493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.9507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    0.8540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -0.9575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9229    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    1.2934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.9959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.9928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8361    0.2264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430   -0.6052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 23  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  1  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  1  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  6  0  0  0
  7 12  1  0  0  0  0
  7 17  1  1  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  1  0  0  0
 11 19  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 21  2  0  0  0  0
 19 46  1  0  0  0  0
 20 23  1  0  0  0  0
 20 47  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
247929

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
628

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAICAEAAEgAABIAAQAAAAAAgAAIAYMIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,10R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h8,10,12,16-19H,4-7,9,11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QIEPWCSVQYUPIY-LEKSSAKUSA-N

> <PUBCHEM_XLOGP3>
4.1

> <PUBCHEM_EXACT_MASS>
312.209

> <PUBCHEM_MOLECULAR_FORMULA>
C21H28O2

> <PUBCHEM_MOLECULAR_WEIGHT>
312.453

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)C=CC34C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C

> <PUBCHEM_CACTVS_TPSA>
34.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.209

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  18  5
3  14  5
4  24  6
5  25  5
6  26  6
7  17  5

$$$$
247927
  -OEChem-03101714282D

 59 62  0     1  0  0  0  0  0999 V2000
    4.7950    1.0491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    2.5486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    2.5491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.5491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931   -0.4509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.9509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.4509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -0.9578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.5491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    0.8538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -0.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    2.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    2.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9290    2.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.0259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.1691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    1.2932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.3225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.5728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.8769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.4638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.5491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.1691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.9962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.9931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.0884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.6622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.0470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.3363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.0230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    1.4039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    2.1384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    2.6172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2390    3.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3920    2.8591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6190    2.0122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
  1 26  1  0  0  0  0
  2 21  2  0  0  0  0
  3 24  2  0  0  0  0
  4 26  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  1  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 28  1  6  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 29  1  1  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 30  1  6  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  1  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  1  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 18  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  1  0  0  0  0
 16 23  2  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 22  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 24  1  0  0  0  0
 23 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 27  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
247927

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
722

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAAAAAADxSggAICCAAABACIAqDSCAAAAAAgAAAACAEAAEgAABIAAQACAAAEgAAIAQOIzPDPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8S,9S,10R,11R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H32O4/c1-13(24)18-7-8-19-17-6-5-15-11-16(26)9-10-22(15,3)21(17)20(27-14(2)25)12-23(18,19)4/h11,17-21H,5-10,12H2,1-4H3/t17-,18+,19-,20+,21+,22-,23+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IWRPVTXREVYBHT-ZQEATNLPSA-N

> <PUBCHEM_XLOGP3>
2.9

> <PUBCHEM_EXACT_MASS>
372.23

> <PUBCHEM_MOLECULAR_FORMULA>
C23H32O4

> <PUBCHEM_MOLECULAR_WEIGHT>
372.505

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)OC(=O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)OC(=O)C)C

> <PUBCHEM_CACTVS_TPSA>
60.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
372.23

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  1  6
12  21  5
5  17  5
6  28  6
7  29  5
8  30  6
9  20  5

$$$$
247839
  -OEChem-03101714282D

 57 60  0     1  0  0  0  0  0999 V2000
    4.7950    1.5348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    3.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.0348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    1.0348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.4652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610    0.0348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -0.4720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.0348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    1.3396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -0.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.0344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7430   -1.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242    0.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    2.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489   -3.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    2.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -0.8104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -0.8845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.4598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    2.0098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    2.0098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.6548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    1.7789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -0.8368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -0.5791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.0871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.3912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.9496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087   -2.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    2.0348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.6548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    2.0348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.5587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.5741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.5232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    1.1480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.5328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718    0.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.5372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.6833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289   -3.0368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6513   -3.6544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2689   -3.0320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    2.1548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    1.8896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    2.6242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    3.1030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  1  0  0  0
  1 54  1  0  0  0  0
  2 20  2  0  0  0  0
  3 24  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  6  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  1  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 27  1  1  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  6  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  1  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 20  1  1  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  6  0  0  0
 15 39  1  0  0  0  0
 16 22  2  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 25  1  0  0  0  0
 21 24  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 24  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
247839

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
650

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAEBIAAQAAQAAEgAAIAQOIzPDPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6S,8S,9S,10R,11S,13S,14S,17S)-17-acetyl-11-hydroxy-6,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(6S,8S,9S,10R,11S,13S,14S,17S)-17-acetyl-11-hydroxy-6,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(6S,8S,9S,10R,11S,13S,14S,17S)-17-acetyl-11-hydroxy-6,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6S,8S,9S,10R,11S,13S,14S,17S)-17-ethanoyl-6,10,13-trimethyl-11-oxidanyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6S,8S,9S,10R,11S,13S,14S,17S)-17-acetyl-11-hydroxy-6,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3/t12-,15-,16+,17-,19-,20+,21-,22+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GZENKSODFLBBHQ-ILSZZQPISA-N

> <PUBCHEM_XLOGP3>
2.7

> <PUBCHEM_EXACT_MASS>
344.235

> <PUBCHEM_MOLECULAR_FORMULA>
C22H32O3

> <PUBCHEM_MOLECULAR_WEIGHT>
344.495

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)CC4)C)O)C)C(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1C[C@H]2[C@@H]3CC[C@@H]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)CC4)C)O)C)C(=O)C

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.235

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  1  5
11  20  5
15  23  6
4  26  6
5  17  5
6  27  5
7  28  6
8  19  5

$$$$
246487
  -OEChem-03101714282D

 52 55  0     1  0  0  0  0  0999 V2000
    5.6489   -3.0344    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.5348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    3.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.0348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    1.0348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271   -0.4652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610    0.0348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    1.3396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7510   -0.4720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -0.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271    1.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.0344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8242    0.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    2.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    2.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -0.8104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -0.8845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.4598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    1.7789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -0.8368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -0.5791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    2.0098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    2.0098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.9496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.0871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.3912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    2.0348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.6548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    2.0348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087   -2.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.5587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.5741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.5232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    1.1480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.5328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718    0.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.5372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.6833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    1.8896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    2.6242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    3.1030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  6  0  0  0
  2 15  2  0  0  0  0
  3 21  2  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 26  1  6  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  1  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 27  1  1  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 28  1  6  0  0  0
  9 13  1  0  0  0  0
  9 21  1  1  0  0  0
  9 29  1  0  0  0  0
 10 16  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  1  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 18  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 16 18  1  0  0  0  0
 16 23  2  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 22  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 24  1  0  0  0  0
 23 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
246487

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
695

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MQAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGwAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAQMIisCvgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6S,8S,9S,10R,13S,14S,17S)-17-acetyl-6-fluoro-10,13-dimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(6S,8S,9S,10R,13S,14S,17S)-17-acetyl-6-fluoro-10,13-dimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

> <PUBCHEM_IUPAC_NAME>
(6S,8S,9S,10R,13S,14S,17S)-17-acetyl-6-fluoro-10,13-dimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6S,8S,9S,10R,13S,14S,17S)-17-ethanoyl-6-fluoranyl-10,13-dimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6S,8S,9S,10R,13S,14S,17S)-17-acetyl-6-fluoro-10,13-dimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H27FO3/c1-11(23)14-4-5-15-13-9-17(22)16-8-12(24)6-7-20(16,2)19(13)18(25)10-21(14,15)3/h8,13-15,17,19H,4-7,9-10H2,1-3H3/t13-,14+,15-,17-,19+,20-,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YPUQOVRDUFZIKX-CQMXKPHISA-N

> <PUBCHEM_XLOGP3>
2.2

> <PUBCHEM_EXACT_MASS>
346.194

> <PUBCHEM_MOLECULAR_FORMULA>
C21H27FO3

> <PUBCHEM_MOLECULAR_WEIGHT>
346.442

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CC(=O)C3C2CC(C4=CC(=O)CCC34C)F)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2C[C@@H](C4=CC(=O)CC[C@]34C)F)C

> <PUBCHEM_CACTVS_TPSA>
51.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
346.194

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
18

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
18  1  6
10  20  5
5  26  6
6  17  5
7  27  5
8  28  6
9  21  5

$$$$
245229
  -OEChem-03101714282D

 65 69  0     1  0  0  0  0  0999 V2000
    9.0594   -1.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4073   -2.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7828    0.6301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3399   -0.2845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4739   -0.7845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6079   -0.2845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0770   -0.9516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6079    0.7155    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6831   -1.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6718   -1.8594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3399    0.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7140    1.2501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4739    1.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7140   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2060    0.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079   -0.3054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8079    0.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7390    2.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8865   -0.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2632   -2.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5838    1.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079    2.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    1.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9438   -0.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7997   -0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7624   -2.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2415   -1.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    2.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -1.2851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6144   -1.1345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3440    0.2905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666   -1.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6840   -2.3764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3271   -2.6364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9505    0.6078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5520    1.2981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724    1.6904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0754    1.6904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3203   -1.2982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1185   -1.2890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5160   -0.3215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7429    0.5255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8960    0.7524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    0.0036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3473    2.2146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9615    2.9135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8896    1.2041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1231    2.0493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2780    2.2827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125    3.3615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4142    3.3708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    0.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6317   -0.2730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080   -1.1208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558   -1.3444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5470   -1.3382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3659   -1.0247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0523   -0.2059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2252   -3.2013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0719   -3.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2996   -2.5822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3699   -2.4248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8480   -1.6898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1131   -1.2116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 21  1  0  0  0  0
  2 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3 20  2  0  0  0  0
  4 29  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  1  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 30  1  6  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 31  1  1  0  0  0
  8 11  1  0  0  0  0
  8 20  1  1  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 32  1  6  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  1  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 22  1  1  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  6  0  0  0
 17 45  1  0  0  0  0
 18 24  2  0  0  0  0
 19 23  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 29  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 29  1  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
245229

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
812

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAaIAAAAwYIAAAAASAGDAAAAAGgAAAAAAD1SggAICCAAABACIAqBSAAIAAAAgAAAACAFAAEgRABYAAQQiAAAEoAAOAQOI6PyPgAAAAAAAAACAAAQAACAAAYAADCAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H36O4/c1-14-11-17-18(23(5)9-7-16(27)12-19(14)23)8-10-24(6)20(17)13-21-25(24,15(2)26)29-22(3,4)28-21/h12,14,17-18,20-21H,7-11,13H2,1-6H3/t14-,17+,18-,20-,21+,23+,24-,25+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YWMWIAVBBQGFEY-MTJPYDJLSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
400.261

> <PUBCHEM_MOLECULAR_FORMULA>
C25H36O4

> <PUBCHEM_MOLECULAR_WEIGHT>
400.559

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2C(CCC3(C2CC4C3(OC(O4)(C)C)C(=O)C)C)C5(C1=CC(=O)CC5)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2C[C@@H]4[C@]3(OC(O4)(C)C)C(=O)C)C)[C@@]5(C1=CC(=O)CC5)C

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
400.261

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  35  5
13  22  5
17  25  6
5  16  5
6  30  6
7  31  5
8  20  5
9  32  6

$$$$
243761
  -OEChem-03101714282D

 54 57  0     1  0  0  0  0  0999 V2000
    9.9229    0.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    0.5493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271   -0.9507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.4507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    0.8540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7510   -0.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.0493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5431   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    1.2934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2046   -0.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.9959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.9928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2329   -0.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
  1 51  1  0  0  0  0
  2 20  2  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  6  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  1  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 26  1  1  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  6  0  0  0
  8 13  1  0  0  0  0
  8 20  1  1  0  0  0
  8 28  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  1  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 17  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  2  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
243761

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
621

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAEBYAAQAAQAAEoAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,13S,14S,16R,17R)-17-acetyl-16-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,10R,13S,14S,16R,17R)-17-acetyl-16-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(8S,9S,10R,13S,14S,16R,17R)-17-acetyl-16-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,10R,13S,14S,16R,17R)-17-ethanoyl-10,13-dimethyl-16-oxidanyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,10R,13S,14S,16R,17R)-17-acetyl-16-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LOVNYFVWYTXDRE-RMWFXKKMSA-N

> <PUBCHEM_XLOGP3>
3.3

> <PUBCHEM_EXACT_MASS>
330.219

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30O3

> <PUBCHEM_MOLECULAR_WEIGHT>
330.468

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1C(CC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1[C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.219

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  1  6
4  25  6
5  15  5
6  26  5
7  27  6
8  20  5
9  19  5

$$$$
242491
  -OEChem-03101714282D

 55 58  0     1  0  0  0  0  0999 V2000
    5.0182    0.3154    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    0.5493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271   -0.9507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7510   -0.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    0.8540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163   -0.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.9214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8076   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0161   -0.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    1.2934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.9959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.9928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005    0.1923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2087    0.5690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320   -0.2228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3364   -1.2262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3323    0.1219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828   -0.0952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999   -0.9447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  2 15  2  0  0  0  0
  3 21  2  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 27  1  6  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  1  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 28  1  1  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  1  0  0  0
 10 13  1  0  0  0  0
 10 21  1  1  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 18  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 16 18  1  0  0  0  0
 16 23  2  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 22  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 26  1  6  0  0  0
 22 48  1  0  0  0  0
 23 24  1  0  0  0  0
 23 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
242491

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
740

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MQAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGwAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAQMIisCvgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,8S,9R,10S,13S,14S,17S)-17-acetyl-9-fluoro-2,10,13-trimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,11-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,8S,9R,10S,13S,14S,17S)-17-acetyl-9-fluoro-2,10,13-trimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,11-dione

> <PUBCHEM_IUPAC_NAME>
(2R,8S,9R,10S,13S,14S,17S)-17-acetyl-9-fluoro-2,10,13-trimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,11-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,8S,9R,10S,13S,14S,17S)-17-ethanoyl-9-fluoranyl-2,10,13-trimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,11-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,8S,9R,10S,13S,14S,17S)-17-acetyl-9-fluoro-2,10,13-trimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,11-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H29FO3/c1-12-10-21(4)14(9-18(12)25)5-6-17-16-8-7-15(13(2)24)20(16,3)11-19(26)22(17,21)23/h9,12,15-17H,5-8,10-11H2,1-4H3/t12-,15-,16+,17+,20-,21+,22+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CCIHHCZWSDAQGO-ROXMKHFISA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
360.21

> <PUBCHEM_MOLECULAR_FORMULA>
C22H29FO3

> <PUBCHEM_MOLECULAR_WEIGHT>
360.469

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2(C(=CC1=O)CCC3C2(C(=O)CC4(C3CCC4C(=O)C)C)F)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1C[C@]2(C(=CC1=O)CC[C@@H]3[C@@]2(C(=O)C[C@]4([C@H]3CC[C@@H]4C(=O)C)C)F)C

> <PUBCHEM_CACTVS_TPSA>
51.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
360.21

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
30

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  1  6
10  21  5
22  26  6
5  27  6
6  17  5
7  28  5
9  20  5

$$$$
240768
  -OEChem-03101714282D

 53 57  0     1  0  0  0  0  0999 V2000
    4.7689    0.0875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5208   -4.0565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5161   -0.0861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5519   -2.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8372    4.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841   -2.0862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9180   -1.5862    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9180   -0.5861    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7841   -0.0861    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5748   -3.0580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6501   -1.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810   -2.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501   -0.5861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8001    0.9554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5861   -3.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080   -0.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7238   -2.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5734   -3.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021    1.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7520    1.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5193   -4.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7836    0.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7688    2.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937    2.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8334    3.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411   -1.2414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852   -1.0168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621   -2.1688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2607   -1.4785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8156   -1.7524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6445   -2.5640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1870   -0.8961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9965   -3.3528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7149   -3.7675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3964    0.0221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8035   -0.6646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5117   -3.0108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3064   -2.6402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9358   -1.8456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864    1.5444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900    0.8515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9521    0.8891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3645    1.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4858   -4.7297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1384   -4.1441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6712    0.1644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3933    0.6618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8959    1.3839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0530   -0.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3779    2.4454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9868    3.1412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3556    2.8760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
 10  2  1  6  0  0  0
  2 22  1  0  0  0  0
 13  3  1  1  0  0  0
  3 50  1  0  0  0  0
  4 18  2  0  0  0  0
  5 26  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  1  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  6  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 28  1  1  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 19  1  0  0  0  0
 14 21  1  0  0  0  0
 14 23  1  1  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 20  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  2  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 24  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 26  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 26  1  0  0  0  0
 25 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
240768

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
746

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OQAAAAAAAAAAAAAAAABIAYAAAAAwYIAAAAAAAGDAAAAAGwAACAAAD1SggAICAAAABgCIAqBSAAIAAAAgAAAACAFAAEgAEBIAAQQCQAAEgAAIAQPIzPDPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11-hydroxy-10,13-dimethyl-spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxetane]-3,3'-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11-hydroxy-10,13-dimethylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxetane]-3,3'-dione

> <PUBCHEM_IUPAC_NAME>
(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11-hydroxy-10,13-dimethylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxetane]-3,3'-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9R,10S,11S,13S,14S,17R)-9-fluoranyl-10,13-dimethyl-11-oxidanyl-spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxetane]-3,3'-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11-hydroxy-10,13-dimethyl-spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxetane]-3,3'-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H27FO4/c1-18-7-5-13(23)9-12(18)3-4-15-14-6-8-20(17(25)11-26-20)19(14,2)10-16(24)21(15,18)22/h9,14-16,24H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NVDNCLODVOXYKU-BULBTXNYSA-N

> <PUBCHEM_XLOGP3>
2.2

> <PUBCHEM_EXACT_MASS>
362.189

> <PUBCHEM_MOLECULAR_FORMULA>
C21H27FO4

> <PUBCHEM_MOLECULAR_WEIGHT>
362.441

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(=O)C=C1CCC3C2(C(CC4(C3CCC45C(=O)CO5)C)O)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@]45C(=O)CO5)C)O)F

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
362.189

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  1  6
14  23  5
10  2  6
13  3  5
6  17  5
7  27  6
8  28  5

$$$$
240767
  -OEChem-03101714282D

 61 64  0     1  0  0  0  0  0999 V2000
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    8.0319    1.8387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.0824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423    1.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1931    3.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.5824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.4176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.9176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.4176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    0.8871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271    1.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.5824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -0.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -0.9245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9229    0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.4869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931    1.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3340    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163    0.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489   -3.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9204    0.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2415    2.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4996    3.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.2893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.4971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.8436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087   -2.7979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.5824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005    0.2254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2087    0.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320   -0.1897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8361    0.2595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.7024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289   -3.4893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6513   -4.1069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2689   -3.4845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430   -0.5722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4182   -0.1837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2839   -0.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4226    0.5434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9152    3.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0395    3.9026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0839    3.0269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
 11  2  1  6  0  0  0
  2 29  1  0  0  0  0
 13  3  1  1  0  0  0
  3 50  1  0  0  0  0
  4 21  2  0  0  0  0
  5 28  2  0  0  0  0
  6 29  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  1  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 31  1  6  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 32  1  1  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 20  1  0  0  0  0
 15 22  1  1  0  0  0
 15 23  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  1  0  0  0  0
 18 24  1  6  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 27  2  0  0  0  0
 23 49  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 28  1  0  0  0  0
 25 54  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 28  1  0  0  0  0
 27 55  1  0  0  0  0
 29 30  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
240767

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
892

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OQAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGwAACAAAD1SggAICCAAABgCIAqDSCAIAAAAgAAAICAFAAEgAEBIAAQQCQAAEgAAIAYPIzPDPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(6S,8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11-hydroxy-6,10,13-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(6S,8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11-hydroxy-6,10,13-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(6S,8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11-hydroxy-6,10,13-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(6S,8S,9R,10S,11S,13S,14S,17R)-17-ethanoyl-9-fluoranyl-6,10,13-trimethyl-11-oxidanyl-3-oxidanylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(6S,8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11-hydroxy-3-keto-6,10,13-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H31FO5/c1-13-10-19-17-7-9-23(14(2)26,30-15(3)27)22(17,5)12-20(29)24(19,25)21(4)8-6-16(28)11-18(13)21/h6,8,11,13,17,19-20,29H,7,9-10,12H2,1-5H3/t13-,17-,19-,20-,21-,22-,23-,24-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YRFXGQHBPBMFHW-SBTZIJSASA-N

> <PUBCHEM_XLOGP3>
2.6

> <PUBCHEM_EXACT_MASS>
418.216

> <PUBCHEM_MOLECULAR_FORMULA>
C24H31FO5

> <PUBCHEM_MOLECULAR_WEIGHT>
418.505

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2C3CCC(C3(CC(C2(C4(C1=CC(=O)C=C4)C)F)O)C)(C(=O)C)OC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@]2([C@@]4(C1=CC(=O)C=C4)C)F)O)C)(C(=O)C)OC(=O)C

> <PUBCHEM_CACTVS_TPSA>
80.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.216

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  1  6
15  22  5
18  24  6
11  2  6
13  3  5
7  19  5
8  31  6
9  32  5

$$$$
239596
  -OEChem-03101714282D

 61 65  0     1  0  0  0  0  0999 V2000
    5.9499    1.6551    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0594   -1.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4073   -2.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4739    2.2154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7828    0.6301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3399   -0.2845    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4739   -0.7845    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6079   -0.2845    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0770   -0.9516    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6079    0.7155    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6718   -1.8594    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6831   -1.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3399    0.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4739    1.2154    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7140    1.2501    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7140   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2060    0.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079   -0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2632   -2.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8865   -0.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079    0.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626    2.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7390    2.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7624   -2.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2415   -1.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7997   -0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    1.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079    2.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    2.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9728   -1.1496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6127   -0.9045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4204   -2.4261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666   -1.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6840   -2.3764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9505    0.6078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5520    1.2981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0108    1.5254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3203   -1.2982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1185   -1.2890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5160   -0.3215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7429    0.5255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8960    0.7524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970   -0.1993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5988   -0.8891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8345    1.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7648    2.4830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908    2.4134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2819    2.6344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0108    2.5255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2252   -3.2013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0719   -3.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2996   -2.5822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3699   -2.4248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8480   -1.6898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1131   -1.2116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5470   -1.3382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3659   -1.0247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0523   -0.2059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    0.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8150    3.5117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  1  0  0  0  0
  3 20  1  0  0  0  0
  4 15  1  0  0  0  0
  4 50  1  0  0  0  0
  5 21  2  0  0  0  0
  6 30  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 22  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 27  1  0  0  0  0
 22 28  2  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 29  2  0  0  0  0
 24 49  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 30  1  0  0  0  0
 28 60  1  0  0  0  0
 29 30  1  0  0  0  0
 29 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
239596

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
907

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OQAAAAAAAAAAAAAAAAAAAaIAAAAwYIAAAAASAGDAAAAAGwAACAAAD1SggAICCAAABgCIAqBSAAIAAAAgAAAICAFAAEgREBYAAQQiQAAEoAAOAYPI7PzPgAAAAAAAAADAAAYAADAAAYAADCAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H31FO5/c1-13(26)24-19(29-20(2,3)30-24)11-17-16-7-6-14-10-15(27)8-9-21(14,4)23(16,25)18(28)12-22(17,24)5/h8-10,16-19,28H,6-7,11-12H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
BSHYASCHOGHGHW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.2

> <PUBCHEM_EXACT_MASS>
418.216

> <PUBCHEM_MOLECULAR_FORMULA>
C24H31FO5

> <PUBCHEM_MOLECULAR_WEIGHT>
418.505

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C12C(CC3C1(CC(C4(C3CCC5=CC(=O)C=CC54C)F)O)C)OC(O2)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C12C(CC3C1(CC(C4(C3CCC5=CC(=O)C=CC54C)F)O)C)OC(O2)(C)C

> <PUBCHEM_CACTVS_TPSA>
72.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.216

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  1  3
10  21  3
12  13  3
16  23  3
15  4  3
7  18  3
8  13  3
9  17  3

$$$$
239407
  -OEChem-03101714282D

 56 59  0     1  0  0  0  0  0999 V2000
    7.9821    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.4507    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271   -0.9507    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3931    0.5493    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610   -0.4507    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7510   -0.9575    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393    0.8540    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.9922    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3393   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4149   -2.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4587   -1.0672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0664   -1.2565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1980   -0.1407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    1.2934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5491   -2.6122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.9959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.9928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1111   -3.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9554   -2.7859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7186   -1.9417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 23  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 25  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 26  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 22  2  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 21  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 23  1  0  0  0  0
 22 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
239407

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
618

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAQMIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
17-acetyl-7,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
17-acetyl-7,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
17-acetyl-7,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
17-ethanoyl-7,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
17-acetyl-7,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H32O2/c1-13-11-15-12-16(24)7-9-21(15,3)19-8-10-22(4)17(14(2)23)5-6-18(22)20(13)19/h12-13,17-20H,5-11H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZJTSNYHPKIGSEQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.1

> <PUBCHEM_EXACT_MASS>
328.24

> <PUBCHEM_MOLECULAR_FORMULA>
C22H32O2

> <PUBCHEM_MOLECULAR_WEIGHT>
328.496

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2=CC(=O)CCC2(C3C1C4CCC(C4(CC3)C)C(=O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CC2=CC(=O)CCC2(C3C1C4CCC(C4(CC3)C)C(=O)C)C

> <PUBCHEM_CACTVS_TPSA>
34.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.24

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
7

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  19  3
3  12  3
4  11  3
5  16  3
6  10  3
7  18  3
9  20  3

$$$$
239406
  -OEChem-03101714282D

 55 58  0     1  0  0  0  0  0999 V2000
    5.0182    0.3154    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9229    0.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.5493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.9507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    0.8540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7510   -0.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.5493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.0493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5431   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163   -0.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    1.2934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2046   -0.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.9959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.9928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005    0.1923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2087    0.5690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320   -0.2228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.6693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2329   -0.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
 13  2  1  1  0  0  0
  2 50  1  0  0  0  0
 15  3  1  6  0  0  0
  3 52  1  0  0  0  0
  4 22  2  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  1  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 27  1  6  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 28  1  1  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 22  1  1  0  0  0
 10 29  1  0  0  0  0
 11 18  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  1  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  2  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 23  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  1  0  0  0  0
 24 51  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
239406

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
702

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OQAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGwAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAEBYAAQAAQAAEoAAIAQOI7PTPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9R,10S,11S,13S,14S,16R,17R)-17-acetyl-9-fluoro-11,16-dihydroxy-10,13-dimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9R,10S,11S,13S,14S,16R,17R)-17-acetyl-9-fluoro-11,16-dihydroxy-10,13-dimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(8S,9R,10S,11S,13S,14S,16R,17R)-17-acetyl-9-fluoro-11,16-dihydroxy-10,13-dimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9R,10S,11S,13S,14S,16R,17R)-17-ethanoyl-9-fluoranyl-10,13-dimethyl-11,16-bis(oxidanyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9R,10S,11S,13S,14S,16R,17R)-17-acetyl-9-fluoro-11,16-dihydroxy-10,13-dimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H29FO4/c1-11(23)18-16(25)9-15-14-5-4-12-8-13(24)6-7-20(12,3)21(14,22)17(26)10-19(15,18)2/h8,14-18,25-26H,4-7,9-10H2,1-3H3/t14-,15-,16+,17-,18-,19-,20-,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UJCIAYKVFFBSLE-FJCZRMHDSA-N

> <PUBCHEM_XLOGP3>
2.1

> <PUBCHEM_EXACT_MASS>
364.205

> <PUBCHEM_MOLECULAR_FORMULA>
C21H29FO4

> <PUBCHEM_MOLECULAR_WEIGHT>
364.457

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1C(CC2C1(CC(C3(C2CCC4=CC(=O)CCC43C)F)O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1[C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)CC[C@@]43C)F)O)C)O

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
364.205

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  1  6
10  22  5
11  21  5
13  2  5
15  3  6
6  17  5
7  27  6
8  28  5

$$$$
238651
  -OEChem-03101714282D

 56 59  0     1  0  0  0  0  0999 V2000
    7.9821    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.5493    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3931   -0.4507    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271   -0.9507    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610   -0.4507    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3393    0.8540    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3393   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -0.9575    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9229    0.0493    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9229    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7396    1.4564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3091   -0.7079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.9959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.9928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9229   -0.5707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5429    0.0493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9229    0.6693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 23  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 20  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  2  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 21  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 24  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 23  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 23  1  0  0  0  0
 22 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
238651

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
618

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAQMIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
17-acetyl-10,13,16-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
17-acetyl-10,13,16-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
17-acetyl-10,13,16-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
17-ethanoyl-10,13,16-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
17-acetyl-10,13,16-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H32O2/c1-13-11-19-17-6-5-15-12-16(24)7-9-21(15,3)18(17)8-10-22(19,4)20(13)14(2)23/h12-13,17-20H,5-11H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
JYYRDDFNMDZIIP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.3

> <PUBCHEM_EXACT_MASS>
328.24

> <PUBCHEM_MOLECULAR_FORMULA>
C22H32O2

> <PUBCHEM_MOLECULAR_WEIGHT>
328.496

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2C3CCC4=CC(=O)CCC4(C3CCC2(C1C(=O)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CC2C3CCC4=CC(=O)CCC4(C3CCC2(C1C(=O)C)C)C

> <PUBCHEM_CACTVS_TPSA>
34.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.24

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
7

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  18  3
11  33  3
3  14  3
4  25  3
5  26  3
6  27  3
7  28  3

$$$$
235673
  -OEChem-03101714282D

 57 60  0     1  0  0  0  0  0999 V2000
    5.0182    0.3154    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.5493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.9507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    0.8540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -0.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610    0.5493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9229    0.0493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5431   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163   -0.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9229    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    1.2934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2046   -0.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.9959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.9928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005    0.1923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2087    0.5690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320   -0.2228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9229   -0.5707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5429    0.0493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9229    0.6693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.6693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
 13  2  1  1  0  0  0
  2 51  1  0  0  0  0
  3 21  2  0  0  0  0
  4 25  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  1  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 27  1  6  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 28  1  1  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  1  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 17  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  1  0  0  0
 13 34  1  0  0  0  0
 14 22  1  6  0  0  0
 14 35  1  0  0  0  0
 15 18  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  2  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 23  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 26  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 25  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 25  1  0  0  0  0
 24 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
235673

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
700

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MQAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGwAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAEBIAAQAAQAAEgAAIAQOIzPDPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9R,10S,11S,13S,14S,16R,17S)-17-acetyl-9-fluoro-11-hydroxy-10,13,16-trimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9R,10S,11S,13S,14S,16R,17S)-17-acetyl-9-fluoro-11-hydroxy-10,13,16-trimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(8S,9R,10S,11S,13S,14S,16R,17S)-17-acetyl-9-fluoro-11-hydroxy-10,13,16-trimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9R,10S,11S,13S,14S,16R,17S)-17-ethanoyl-9-fluoranyl-10,13,16-trimethyl-11-oxidanyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9R,10S,11S,13S,14S,16R,17S)-17-acetyl-9-fluoro-11-hydroxy-10,13,16-trimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H31FO3/c1-12-9-17-16-6-5-14-10-15(25)7-8-21(14,4)22(16,23)18(26)11-20(17,3)19(12)13(2)24/h10,12,16-19,26H,5-9,11H2,1-4H3/t12-,16+,17+,18+,19-,20+,21+,22+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FCBHFLRFWJSOTB-GAYBOGBZSA-N

> <PUBCHEM_XLOGP3>
2.8

> <PUBCHEM_EXACT_MASS>
362.226

> <PUBCHEM_MOLECULAR_FORMULA>
C22H31FO3

> <PUBCHEM_MOLECULAR_WEIGHT>
362.485

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2C3CCC4=CC(=O)CCC4(C3(C(CC2(C1C(=O)C)C)O)F)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4([C@]3([C@H](C[C@@]2([C@H]1C(=O)C)C)O)F)C

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
362.226

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  1  6
12  20  5
14  22  6
13  2  5
5  16  5
6  27  6
7  28  5
9  21  5

$$$$
230945
  -OEChem-03101714282D

 59 62  0     1  0  0  0  0  0999 V2000
    5.6489   -3.4869    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0319    1.8387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423    1.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1931    3.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.5824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.4176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.9176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.4176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    0.8871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271    1.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -0.9245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -0.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.4869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8242   -0.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3340    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9204    0.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2415    2.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4996    3.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.0074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.2893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.4747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.4971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.8436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.5824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087   -2.7979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.1063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.1216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.6955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.0803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.3031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.9897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4182   -0.1837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2839   -0.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4226    0.5434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9152    3.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0395    3.9026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0839    3.0269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 19  1  1  6  0  0  0
 10  2  1  6  0  0  0
  2 27  1  0  0  0  0
  3 22  2  0  0  0  0
  4 25  2  0  0  0  0
  5 27  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  1  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 29  1  6  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 30  1  1  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 31  1  6  0  0  0
 10 15  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 18  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  1  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  2  0  0  0  0
 19 45  1  0  0  0  0
 20 23  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 25  1  0  0  0  0
 24 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 28  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
230945

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
773

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OQAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGwAAAAAAD0SAgAACCAAABACIAqDSCAIAAAAgAAAACAFAAEgAABIAAQQCAAAEgAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-6-fluoro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-6-fluoro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-6-fluoro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(6S,8R,9S,10R,13S,14S,17R)-17-ethanoyl-6-fluoranyl-10,13-dimethyl-3-oxidanylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-6-fluoro-3-keto-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H31FO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11,16-18,20H,5-10,12H2,1-4H3/t16-,17+,18+,20+,21-,22+,23+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZPTTUFVORSZZFO-WXLIAARGSA-N

> <PUBCHEM_XLOGP3>
3.5

> <PUBCHEM_EXACT_MASS>
390.221

> <PUBCHEM_MOLECULAR_FORMULA>
C23H31FO4

> <PUBCHEM_MOLECULAR_WEIGHT>
390.495

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1(CCC2C1(CCC3C2CC(C4=CC(=O)CCC34C)F)C)OC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H](C4=CC(=O)CC[C@]34C)F)C)OC(=O)C

> <PUBCHEM_CACTVS_TPSA>
60.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.221

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
19  1  6
12  21  5
10  2  6
6  17  5
7  29  6
8  30  5
9  31  6

$$$$
229294
  -OEChem-03101714282D

 55 58  0     1  0  0  0  0  0999 V2000
    5.0182    0.3722    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8722    1.6754    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0319    1.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.1062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465    2.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.6062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.3938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.8938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.3938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    0.9109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271    1.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -0.9007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610    0.6062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163    0.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1493    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.2262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.2655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.5209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.5157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.8198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.6062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.2262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.6062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.9390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.9360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.1455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005    0.2492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2087    0.6259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320   -0.1659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4476    2.3225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.2792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.9659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.7262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7146    0.5756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5074    0.6575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
  2 27  1  0  0  0  0
 11  3  1  6  0  0  0
  3 49  1  0  0  0  0
 14  4  1  1  0  0  0
  4 52  1  0  0  0  0
  5 23  2  0  0  0  0
  6 26  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  1  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 28  1  6  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 29  1  1  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  1  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 20  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  2  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 24  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 26  1  0  0  0  0
 25 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
229294

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
736

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OYAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGwAACAAAD1SggAICAAAAAgCIAqBSAAIAAAAgAAAACAFAAEgAEBIAAQAAQAAEgAAIAQPIzPDPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-17-(2-fluoroacetyl)-11,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-17-(2-fluoro-1-oxoethyl)-11,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-17-(2-fluoroacetyl)-11,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9R,10S,11S,13S,14S,17R)-9-fluoranyl-17-(2-fluoranylethanoyl)-10,13-dimethyl-11,17-bis(oxidanyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-17-(2-fluoroacetyl)-11,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H28F2O4/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-22)19(14,2)10-16(25)21(15,18)23/h9,14-16,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HMQHDCRSYKWXAA-BULBTXNYSA-N

> <PUBCHEM_XLOGP3>
2.1

> <PUBCHEM_EXACT_MASS>
382.196

> <PUBCHEM_MOLECULAR_FORMULA>
C21H28F2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
382.448

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(=O)C=C1CCC3C2(C(CC4(C3CCC4(C(=O)CF)O)C)O)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CF)O)C)O)F

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
382.196

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  1  6
13  22  5
11  3  6
14  4  5
7  18  5
8  28  6
9  29  5

$$$$
228601
  -OEChem-03101714282D

 57 60  0     1  0  0  0  0  0999 V2000
    5.0182    0.3154    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    0.5493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.9507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7510   -0.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.5493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    0.8540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163   -0.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.9214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8076   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0161   -0.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    1.2934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.9959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.9928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005    0.1923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2087    0.5690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320   -0.2228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3364   -1.2262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.6693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3323    0.1219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828   -0.0952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999   -0.9447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
 11  2  1  1  0  0  0
  2 51  1  0  0  0  0
  3 21  2  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 27  1  6  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  1  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 28  1  1  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  1  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  1  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 18  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 16 23  2  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 22  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 26  1  6  0  0  0
 22 49  1  0  0  0  0
 23 24  1  0  0  0  0
 23 50  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
228601

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
700

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MQAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGwAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAEBIAAQAAQAAEgAAIAQOIzPDPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,8S,9R,10S,11S,13S,14S,17S)-17-acetyl-9-fluoro-11-hydroxy-2,10,13-trimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,8S,9R,10S,11S,13S,14S,17S)-17-acetyl-9-fluoro-11-hydroxy-2,10,13-trimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(2R,8S,9R,10S,11S,13S,14S,17S)-17-acetyl-9-fluoro-11-hydroxy-2,10,13-trimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,8S,9R,10S,11S,13S,14S,17S)-17-ethanoyl-9-fluoranyl-2,10,13-trimethyl-11-oxidanyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,8S,9R,10S,11S,13S,14S,17S)-17-acetyl-9-fluoro-11-hydroxy-2,10,13-trimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H31FO3/c1-12-10-21(4)14(9-18(12)25)5-6-17-16-8-7-15(13(2)24)20(16,3)11-19(26)22(17,21)23/h9,12,15-17,19,26H,5-8,10-11H2,1-4H3/t12-,15-,16+,17+,19+,20-,21+,22+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CTXGUGSLVSMAHY-AJMINZBYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
362.226

> <PUBCHEM_MOLECULAR_FORMULA>
C22H31FO3

> <PUBCHEM_MOLECULAR_WEIGHT>
362.485

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2(C(=CC1=O)CCC3C2(C(CC4(C3CCC4C(=O)C)C)O)F)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1C[C@]2(C(=CC1=O)CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)C)C)O)F)C

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
362.226

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  1  6
12  21  5
11  2  5
22  26  6
5  27  6
6  17  5
7  28  5
9  20  5

$$$$
227668
  -OEChem-03101714282D

 55 58  0     1  0  0  0  0  0999 V2000
   10.8722    1.6754    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0319    1.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.1062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465    2.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.6062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.3938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.8938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.3938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    0.9109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271    1.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -0.9007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610    0.6062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1493    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.2262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.2655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.5209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.5157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.8198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.6062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.2262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.6062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.9390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.9360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.1455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.7193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.1041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4476    2.3225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.2792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.9659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.7262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7146    0.5756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5074    0.6575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
 10  2  1  6  0  0  0
  2 49  1  0  0  0  0
 13  3  1  1  0  0  0
  3 52  1  0  0  0  0
  4 22  2  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  1  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 27  1  6  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 28  1  1  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 29  1  6  0  0  0
 10 15  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 18  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  1  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 19  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  2  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 23  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 25  1  0  0  0  0
 24 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
227668

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
688

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OQAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGwAACAAAD1SggAICAAAAAgCIAqBSAAIAAAAgAAAACAFAAEgAEBIAAQAAQAAEgAAIAQPIzPDPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,11S,13S,14S,17R)-17-(2-fluoroacetyl)-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,10R,11S,13S,14S,17R)-17-(2-fluoro-1-oxoethyl)-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(8S,9S,10R,11S,13S,14S,17R)-17-(2-fluoroacetyl)-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,10R,11S,13S,14S,17R)-17-(2-fluoranylethanoyl)-10,13-dimethyl-11,17-bis(oxidanyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,10R,11S,13S,14S,17R)-17-(2-fluoroacetyl)-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H29FO4/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MYHOAFKYKANCBW-VWUMJDOOSA-N

> <PUBCHEM_XLOGP3>
2.1

> <PUBCHEM_EXACT_MASS>
364.205

> <PUBCHEM_MOLECULAR_FORMULA>
C21H29FO4

> <PUBCHEM_MOLECULAR_WEIGHT>
364.457

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CF)O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CF)O)C)O

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
364.205

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  21  5
10  2  6
13  3  5
6  17  5
7  27  6
8  28  5
9  29  6

$$$$
227667
  -OEChem-03101714282D

 55 58  0     1  0  0  0  0  0999 V2000
    4.7950    1.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    0.5493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271   -0.9507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.4507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -0.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    0.8540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.9214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8076   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0161   -0.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    1.2934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.9959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.9928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3364   -1.2262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3323    0.1219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828   -0.0952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999   -0.9447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 20  2  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 26  1  6  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  1  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 27  1  1  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 28  1  6  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  1  0  0  0
  9 12  1  0  0  0  0
  9 20  1  1  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  2  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 21 25  1  6  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
227667

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
689

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAQMIisCvgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,8S,9S,10R,13S,14S,17S)-17-acetyl-2,10,13-trimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,8S,9S,10R,13S,14S,17S)-17-acetyl-2,10,13-trimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

> <PUBCHEM_IUPAC_NAME>
(2R,8S,9S,10R,13S,14S,17S)-17-acetyl-2,10,13-trimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,8S,9S,10R,13S,14S,17S)-17-ethanoyl-2,10,13-trimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,8S,9S,10R,13S,14S,17S)-17-acetyl-2,10,13-trimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H30O3/c1-12-10-21(3)14(9-18(12)24)5-6-15-17-8-7-16(13(2)23)22(17,4)11-19(25)20(15)21/h9,12,15-17,20H,5-8,10-11H2,1-4H3/t12-,15+,16-,17+,20-,21+,22-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
INESPPDNHLGBPH-PWJGREASSA-N

> <PUBCHEM_XLOGP3>
3

> <PUBCHEM_EXACT_MASS>
342.219

> <PUBCHEM_MOLECULAR_FORMULA>
C22H30O3

> <PUBCHEM_MOLECULAR_WEIGHT>
342.479

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2(C3C(CCC2=CC1=O)C4CCC(C4(CC3=O)C)C(=O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1C[C@@]2([C@@H]3[C@@H](CCC2=CC1=O)[C@@H]4CC[C@@H]([C@]4(CC3=O)C)C(=O)C)C

> <PUBCHEM_CACTVS_TPSA>
51.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.219

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
45

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
21  25  6
4  26  6
5  16  5
6  27  5
7  28  6
8  19  5
9  20  5

$$$$
227112
  -OEChem-03101714282D

 55 58  0     1  0  0  0  0  0999 V2000
    8.0319    1.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465    2.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8722    1.6754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.6062    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3931   -0.3938    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271   -0.8938    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610   -0.3938    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3393    0.9109    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7510   -0.9007    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271    1.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1493    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.1888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.4985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.2655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.5209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.5157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.8198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.6062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.2262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.6062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.9390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.9360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.1455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.7193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.1041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4476    2.3225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.2792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.9659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7146    0.5756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5074    0.6575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4382    1.4222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 49  1  0  0  0  0
  2 21  2  0  0  0  0
  3 25  1  0  0  0  0
  3 55  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 18  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 22  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 24  1  0  0  0  0
 23 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
227112

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
652

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAAD0SggAICAAAAAgCIAqBSAAIAAAAgAAAACAFAAEgAEBIAAQAAQAAFgAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
17-hydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
10,13-dimethyl-17-oxidanyl-17-(2-oxidanylethanoyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
17-glycoloyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
WHBHBVVOGNECLV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.5

> <PUBCHEM_EXACT_MASS>
346.214

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30O4

> <PUBCHEM_MOLECULAR_WEIGHT>
346.467

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C(=O)CO)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C(=O)CO)O)C

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
346.214

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
6

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  20  3
5  16  3
6  26  3
7  27  3
8  28  3
9  21  3

$$$$
226618
  -OEChem-03101714282D

 55 58  0     1  0  0  0  0  0999 V2000
    4.7950    1.5348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    3.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.0348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    1.0348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271   -0.4652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610    0.0348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -0.4720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    1.3396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -0.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271    1.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.0344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7430   -1.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242    0.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    2.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489   -3.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    2.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -0.8104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -0.8845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.4598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    1.7789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -0.8368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -0.5791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    2.0098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    2.0098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.0871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.3912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.9496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087   -2.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    2.0348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.6548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    2.0348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.5587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.5741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.5232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    1.1480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.5328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718    0.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.5372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.6833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289   -3.0368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6513   -3.6544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2689   -3.0320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    1.8896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    2.6242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    3.1030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 20  2  0  0  0  0
  3 24  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 26  1  6  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  1  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 27  1  1  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 28  1  6  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  1  0  0  0
  9 13  1  0  0  0  0
  9 20  1  1  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  6  0  0  0
 15 38  1  0  0  0  0
 16 22  2  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 21  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 25  1  0  0  0  0
 21 24  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 24  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
226618

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
689

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAQMIisCvgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6S,8S,9S,10R,13S,14S,17S)-17-acetyl-6,10,13-trimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(6S,8S,9S,10R,13S,14S,17S)-17-acetyl-6,10,13-trimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

> <PUBCHEM_IUPAC_NAME>
(6S,8S,9S,10R,13S,14S,17S)-17-acetyl-6,10,13-trimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6S,8S,9S,10R,13S,14S,17S)-17-ethanoyl-6,10,13-trimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6S,8S,9S,10R,13S,14S,17S)-17-acetyl-6,10,13-trimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H30O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,20H,5-9,11H2,1-4H3/t12-,15-,16+,17-,20+,21-,22+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NUSUWEUUEXDJDY-CMYFSFSVSA-N

> <PUBCHEM_XLOGP3>
2.7

> <PUBCHEM_EXACT_MASS>
342.219

> <PUBCHEM_MOLECULAR_FORMULA>
C22H30O3

> <PUBCHEM_MOLECULAR_WEIGHT>
342.479

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2C3CCC(C3(CC(=O)C2C4(C1=CC(=O)CC4)C)C)C(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1C[C@H]2[C@@H]3CC[C@@H]([C@]3(CC(=O)[C@@H]2[C@@]4(C1=CC(=O)CC4)C)C)C(=O)C

> <PUBCHEM_CACTVS_TPSA>
51.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.219

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
45

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  23  6
4  26  6
5  17  5
6  27  5
7  28  6
8  19  5
9  20  5

$$$$
226009
  -OEChem-03101714282D

 52 55  0     1  0  0  0  0  0999 V2000
    5.0182    0.3154    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    0.5493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271   -0.9507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    0.8540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7510   -0.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163   -0.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    1.2934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.9959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.9928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005    0.1923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2087    0.5690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320   -0.2228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  2 15  2  0  0  0  0
  3 21  2  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 26  1  6  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  1  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 27  1  1  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  1  0  0  0
  9 28  1  0  0  0  0
 10 16  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  1  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 18  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 23  2  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 22  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 24  1  0  0  0  0
 23 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
226009

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
710

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAEAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgBAAAABjwSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAGggABIAAQAAAAAAgAAIAQMIisCvgAAAAAAAAACEAAQgACEAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9R,10S,13S,14S,17S)-17-acetyl-9-bromo-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,11-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9R,10S,13S,14S,17S)-17-acetyl-9-bromo-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,11-dione

> <PUBCHEM_IUPAC_NAME>
(8S,9R,10S,13S,14S,17S)-17-acetyl-9-bromo-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,11-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9R,10S,13S,14S,17S)-9-bromanyl-17-ethanoyl-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,11-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9R,10S,13S,14S,17S)-17-acetyl-9-bromo-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,11-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H27BrO3/c1-12(23)15-6-7-16-17-5-4-13-10-14(24)8-9-20(13,3)21(17,22)18(25)11-19(15,16)2/h10,15-17H,4-9,11H2,1-3H3/t15-,16+,17+,19-,20+,21+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NWFOHSCPTMLQIH-GHMDXEKNSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
406.114

> <PUBCHEM_MOLECULAR_FORMULA>
C21H27BrO3

> <PUBCHEM_MOLECULAR_WEIGHT>
407.348

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CC(=O)C3(C2CCC4=CC(=O)CCC43C)Br)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@]3([C@H]2CCC4=CC(=O)CC[C@@]43C)Br)C

> <PUBCHEM_CACTVS_TPSA>
51.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
406.114

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
30

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  1  6
10  20  5
5  26  6
6  17  5
7  27  5
9  21  5

$$$$
222803
  -OEChem-03101714282D

 55 58  0     1  0  0  0  0  0999 V2000
    8.0319    1.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.1062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465    2.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.6062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.3938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.8938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.3938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    0.9109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271    1.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -0.9007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610    0.6062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393   -0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1493    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.2262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.2655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.5209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.5157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.8198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.6062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.2262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.6062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.9390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.9360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.1455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.7193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.1041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4476    2.3225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.2792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.9659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.7262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8090    0.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6281    0.8358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3153    1.6549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
  1 48  1  0  0  0  0
 12  2  1  6  0  0  0
  2 51  1  0  0  0  0
  3 21  2  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  1  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  6  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 27  1  1  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  6  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  1  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 18  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 22  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 24  1  0  0  0  0
 23 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
222803

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
667

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAAD1SggAICAAAAAgCIAqBSAAIAAAAgAAAACAFAAEgAEBIAAQAAQAAEgAAIAQPIzPDPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,11R,13S,14S,17R)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,10R,11R,13S,14S,17R)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(8S,9S,10R,11R,13S,14S,17R)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,10R,11R,13S,14S,17R)-17-ethanoyl-10,13-dimethyl-11,17-bis(oxidanyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,10R,11R,13S,14S,17R)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16-,17+,18+,19-,20-,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LCZBQMKVFQNSJR-CZUPSRJTSA-N

> <PUBCHEM_XLOGP3>
1.7

> <PUBCHEM_EXACT_MASS>
346.214

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30O4

> <PUBCHEM_MOLECULAR_WEIGHT>
346.467

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
346.214

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  1  6
11  20  5
12  2  6
5  16  5
6  26  6
7  27  5
8  28  6

$$$$
220502
  -OEChem-03101714282D

 54 57  0     1  0  0  0  0  0999 V2000
    4.7950    1.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.4507    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3931    0.5493    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271   -0.9507    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610   -0.4507    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7510   -0.9575    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393    0.8540    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610    0.5493    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3393   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7396    1.4564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9249    0.1243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.9959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.9928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.6693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 50  1  0  0  0  0
  2 20  2  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 17  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  2  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
220502

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
621

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAEBIAAQAAQAAEgAAIAQOIzPDPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
17-acetyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
17-acetyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
17-acetyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
17-ethanoyl-10,13-dimethyl-11-oxidanyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
17-acetyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
BFZHCUBIASXHPK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.4

> <PUBCHEM_EXACT_MASS>
330.219

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30O3

> <PUBCHEM_MOLECULAR_WEIGHT>
330.468

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.219

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
7

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  30  3
11  31  3
4  25  3
5  16  3
6  26  3
7  27  3
8  19  3

$$$$
200665
  -OEChem-03101714282D

 59 62  0     1  0  0  0  0  0999 V2000
    5.6489   -3.4869    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0319    1.8387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423    1.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1931    3.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.5824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.4176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.9176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.4176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    0.8871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271    1.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -0.9245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -0.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.4869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8242   -0.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3340    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9204    0.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2415    2.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4996    3.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.0074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.2893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.4747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.4971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.8436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.5824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087   -2.7979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.1063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.1216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.6955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.0803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.3031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.9897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4182   -0.1837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2839   -0.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4226    0.5434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9152    3.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0395    3.9026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0839    3.0269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 19  1  1  6  0  0  0
 10  2  1  6  0  0  0
  2 27  1  0  0  0  0
  3 22  2  0  0  0  0
  4 25  2  0  0  0  0
  5 27  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  1  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 29  1  6  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 30  1  1  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 31  1  6  0  0  0
 10 15  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 18  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  1  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  2  0  0  0  0
 19 45  1  0  0  0  0
 20 23  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 25  1  0  0  0  0
 24 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 28  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
200665

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
773

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAEAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgIAAAAAD0eAgEACCAAABACIAqDSCAIAAAAgAAAACAFAAkgAABIBAQQCAAAEgAAIAQOIyPCPgAAAAAAAAACIAARAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(6S,8R,9S,10R,13S,14S,17R)-6-chloranyl-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-3-keto-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H31ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11,16-18,20H,5-10,12H2,1-4H3/t16-,17+,18+,20+,21-,22+,23+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DCVGANSDLNPXGO-WXLIAARGSA-N

> <PUBCHEM_XLOGP3>
3.7

> <PUBCHEM_EXACT_MASS>
406.191

> <PUBCHEM_MOLECULAR_FORMULA>
C23H31ClO4

> <PUBCHEM_MOLECULAR_WEIGHT>
406.947

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1(CCC2C1(CCC3C2CC(C4=CC(=O)CCC34C)Cl)C)OC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H](C4=CC(=O)CC[C@]34C)Cl)C)OC(=O)C

> <PUBCHEM_CACTVS_TPSA>
60.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
406.191

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
19  1  6
12  21  5
10  2  6
6  17  5
7  29  6
8  30  5
9  31  6

$$$$
200149
  -OEChem-03101714282D

 54 57  0     1  0  0  0  0  0999 V2000
    5.6489   -2.8804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    3.1884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.1888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    1.1888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271   -0.3112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610    0.1888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -0.3180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    1.4936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -1.8804    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    2.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242    0.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -1.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    2.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -0.6564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -0.7305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.6138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    2.1638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    2.1638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    1.9329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.7714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    1.0812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -0.6828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -0.4251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -1.9331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.2372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.2741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    1.1035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087   -2.1915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    2.1888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.8088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    2.1888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.7127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.7281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.6772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    1.3019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.6867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718    0.3034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.3833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.5294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1871   -3.1884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    2.0436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    2.7781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    3.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  1  0  0  0
  1 51  1  0  0  0  0
  2 20  2  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  1  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  1  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  6  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  1  0  0  0
  9 14  1  0  0  0  0
  9 20  1  1  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  2  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
200149

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
621

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAFBIAAQAAUAAEgAAIEQOIyPCPgAAAAAAAAADAAAYAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6R,8S,9S,10R,13S,14S,17S)-17-acetyl-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(6R,8S,9S,10R,13S,14S,17S)-17-acetyl-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(6R,8S,9S,10R,13S,14S,17S)-17-acetyl-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6R,8S,9S,10R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-6-oxidanyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6R,8S,9S,10R,13S,14S,17S)-17-acetyl-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30O3/c1-12(22)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h10,14-17,19,24H,4-9,11H2,1-3H3/t14-,15+,16-,17-,19+,20+,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PWCLWZOSAFOXFL-CXICGXRGSA-N

> <PUBCHEM_XLOGP3>
2.6

> <PUBCHEM_EXACT_MASS>
330.219

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30O3

> <PUBCHEM_MOLECULAR_WEIGHT>
330.468

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CC(C4=CC(=O)CCC34C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4=CC(=O)CC[C@]34C)O)C

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.219

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  1  5
4  25  6
5  17  5
6  26  5
7  27  6
8  19  5
9  20  5

$$$$
200138
  -OEChem-03101714282D

 53 56  0     1  0  0  0  0  0999 V2000
    9.9391    2.7551    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    2.3426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.6569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    0.3431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271   -1.1569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.6569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -1.1638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    0.6478    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    0.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -2.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -2.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -0.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.5021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.5762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.2319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    1.0872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.3180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.3180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    0.9257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.2354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.5286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.2709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.7788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -2.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.5716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.2578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.3431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.3431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -3.2021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2423    1.7172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 20  2  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  1  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  1  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  6  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  1  0  0  0
  9 14  1  0  0  0  0
  9 20  1  1  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  2  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 21  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 23  1  0  0  0  0
 22 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
200138

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
609

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MQAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGwAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAQMIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,13S,14S,17S)-17-(2-fluoroacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,10R,13S,14S,17S)-17-(2-fluoro-1-oxoethyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(8S,9S,10R,13S,14S,17S)-17-(2-fluoroacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,10R,13S,14S,17S)-17-(2-fluoranylethanoyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,10R,13S,14S,17S)-17-(2-fluoroacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H29FO2/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NWJJZHDRVSKTBB-YFWFAHHUSA-N

> <PUBCHEM_XLOGP3>
3.9

> <PUBCHEM_EXACT_MASS>
332.215

> <PUBCHEM_MOLECULAR_FORMULA>
C21H29FO2

> <PUBCHEM_MOLECULAR_WEIGHT>
332.459

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2C(=O)CF)CCC4=CC(=O)CCC34C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CF)CCC4=CC(=O)CC[C@]34C

> <PUBCHEM_CACTVS_TPSA>
34.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
332.215

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
4  25  6
5  16  5
6  26  5
7  27  6
8  19  5
9  20  5

$$$$
195016
  -OEChem-03101714282D

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 16 27  1  1  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
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 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
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 29 80  1  0  0  0  0
 30 33  1  0  0  0  0
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 31 83  1  0  0  0  0
 31 84  1  0  0  0  0
 31 85  1  0  0  0  0
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 33 35  1  0  0  0  0
 33 86  1  0  0  0  0
 33 87  1  0  0  0  0
 34 35  1  0  0  0  0
 34 88  1  0  0  0  0
 36 89  1  0  0  0  0
 36 90  1  0  0  0  0
 36 91  1  0  0  0  0
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 49 51  1  0  0  0  0
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 50 52  1  0  0  0  0
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 51 55  1  0  0  0  0
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 53 58  2  0  0  0  0
 53103  1  0  0  0  0
 54 59  1  0  0  0  0
 54104  1  0  0  0  0
 55 60  2  0  0  0  0
 55105  1  0  0  0  0
 56 61  1  0  0  0  0
 56106  1  0  0  0  0
 57107  1  0  0  0  0
 57108  1  0  0  0  0
 57109  1  0  0  0  0
 58 60  1  0  0  0  0
 58110  1  0  0  0  0
 59 61  2  0  0  0  0
 59111  1  0  0  0  0
 60112  1  0  0  0  0
 61113  1  0  0  0  0
M  CHG  2  11  -1  15   1
M  END
> <PUBCHEM_COMPOUND_CID>
195016

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1590

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/PYBAAAAAAAAAAAAAAAAAAYAAAAA8YMGDAAAAAGDx/AAAHwQQAAAADxzhnhYyzvPMFAKoA6XyXHKCiCAlIiAI2KF+bNgOJvLEtZ+HOyjk1hHY6Qe8zPDPoAAAAAACAADAAAYAADQAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-[2-[[2-[[(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]acetyl]amino]ethyl]phenyl] 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
10-methyl-9-acridin-10-iumcarboxylic acid [4-[2-[[2-[[(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-1-oxoethyl]amino]ethyl]phenyl] ester;trifluoromethanesulfonate

> <PUBCHEM_IUPAC_NAME>
[4-[2-[[2-[[(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]acetyl]amino]ethyl]phenyl] 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-[2-[2-[[(8S,9S,10R,11R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]ethanoylamino]ethyl]phenyl] 10-methylacridin-10-ium-9-carboxylate;tris(fluoranyl)methanesulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
10-methylacridin-10-ium-9-carboxylic acid [4-[2-[[2-[[(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]acetyl]amino]ethyl]phenyl] ester;triflate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C46H50N2O6.CHF3O3S/c1-28(49)36-19-20-37-33-18-15-30-25-31(50)21-23-45(30,2)43(33)40(26-46(36,37)3)53-27-41(51)47-24-22-29-13-16-32(17-14-29)54-44(52)42-34-9-5-7-11-38(34)48(4)39-12-8-6-10-35(39)42;2-1(3,4)8(5,6)7/h5-14,16-17,25,33,36-37,40,43H,15,18-24,26-27H2,1-4H3;(H,5,6,7)/t33-,36+,37-,40+,43+,45-,46+;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
FEZBZGDUFCMDHY-KMFDWQNXSA-N

> <PUBCHEM_EXACT_MASS>
876.327

> <PUBCHEM_MOLECULAR_FORMULA>
C47H51F3N2O9S

> <PUBCHEM_MOLECULAR_WEIGHT>
876.985

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)OCC(=O)NCCC5=CC=C(C=C5)OC(=O)C6=C7C=CC=CC7=[N+](C8=CC=CC=C86)C)C.C(F)(F)(F)S(=O)(=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)OCC(=O)NCCC5=CC=C(C=C5)OC(=O)C6=C7C=CC=CC7=[N+](C8=CC=CC=C86)C)C.C(F)(F)(F)S(=O)(=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
168

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
876.327

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
62

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
30

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  51  8
15  52  8
16  27  5
17  63  6
18  64  5
19  65  6
20  31  5
23  32  5
41  42  8
41  43  8
42  44  8
43  45  8
44  46  8
45  46  8
48  49  8
48  50  8
49  51  8
49  53  8
22  5  6
50  52  8
50  54  8
51  55  8
52  56  8
53  58  8
54  59  8
55  60  8
56  61  8
58  60  8
59  61  8

$$$$
194877
  -OEChem-03101714282D

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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 33 34  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 79  1  0  0  0  0
 36 38  1  0  0  0  0
 36 80  1  0  0  0  0
 36 81  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 39 42  1  0  0  0  0
 39 82  1  0  0  0  0
 40 43  2  0  0  0  0
 40 83  1  0  0  0  0
 41 84  1  0  0  0  0
 41 85  1  0  0  0  0
 41 86  1  0  0  0  0
 42 44  2  0  0  0  0
 42 87  1  0  0  0  0
 43 44  1  0  0  0  0
 43 88  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
194877

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1190

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PAAAAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGDBAAAAHgAQCAAADzzhmAYyDoLABgCIAqHSGAACAAAgIAAIiIGOCMgKJjKCkTOHcAAk1hGYmQe/zPDPoAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(10R,11R,13S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] 4-[[(1S)-1-[(4-hydroxyphenyl)methyl]-2-methoxy-2-oxo-ethyl]amino]-4-oxo-butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid [(10R,11R,13S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(10R,11R,13S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] 4-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(10R,11R,13S,17S)-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] 4-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[(1S)-1-(4-hydroxybenzyl)-2-keto-2-methoxy-ethyl]amino]-4-keto-butyric acid [(10R,11R,13S,17S)-17-acetyl-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C35H45NO8/c1-20(37)26-11-12-27-25-10-7-22-18-24(39)15-16-34(22,2)32(25)29(19-35(26,27)3)44-31(41)14-13-30(40)36-28(33(42)43-4)17-21-5-8-23(38)9-6-21/h5-6,8-9,18,25-29,32,38H,7,10-17,19H2,1-4H3,(H,36,40)/t25?,26-,27?,28+,29-,32?,34+,35-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IHMMGUGHXAYMNJ-BMALQOLZSA-N

> <PUBCHEM_XLOGP3>
3.7

> <PUBCHEM_EXACT_MASS>
607.315

> <PUBCHEM_MOLECULAR_FORMULA>
C35H45NO8

> <PUBCHEM_MOLECULAR_WEIGHT>
607.744

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)OC(=O)CCC(=O)NC(CC5=CC=C(C=C5)O)C(=O)OC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CCC2[C@@]1(C[C@H](C3C2CCC4=CC(=O)CC[C@]34C)OC(=O)CCC(=O)N[C@@H](CC5=CC=C(C=C5)O)C(=O)OC)C

> <PUBCHEM_CACTVS_TPSA>
136

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
607.315

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
60

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  1  6
10  21  5
11  45  3
12  46  3
13  47  3
14  25  5
17  26  5
38  39  8
38  40  8
39  42  8
40  43  8
42  44  8
43  44  8
35  9  6

$$$$
194135
  -OEChem-03101714282D

 59 62  0     1  0  0  0  0  0999 V2000
    6.5480    2.6940    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.0319    1.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423    1.4172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1931    2.6383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.0968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.9032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -1.4032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.9032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    0.4016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271    0.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -1.4100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -2.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -2.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3340    0.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9204   -0.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2415    2.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4996    3.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.7484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.8225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.4782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.0718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.0718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.7748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    0.6794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504   -0.0108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.8179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.0116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -3.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -2.3292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.0968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.7168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.0968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -3.4484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -3.4453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -0.3793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -0.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -0.4148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.2099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.4053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.7886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.4753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.6213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4182   -0.6692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2839   -0.8079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4226    0.0579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9888    3.3822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2094    3.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
 10  2  1  6  0  0  0
  2 27  1  0  0  0  0
  3 22  2  0  0  0  0
  4 25  2  0  0  0  0
  5 27  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  1  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 29  1  6  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 30  1  1  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 31  1  6  0  0  0
 10 15  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 18  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  1  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  2  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 23  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 25  1  0  0  0  0
 24 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 28  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
194135

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
758

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAEAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgBAAAABT0SAgAACCAAABACIAqDSCAIAAAAgAAAACAFAAEggABIAAQQCAAAEgAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-bromoacetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-bromoacetic acid [(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-bromoacetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8R,9S,10R,13S,14S,17R)-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-bromanylethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-bromoacetic acid [(8R,9S,10R,13S,14S,17R)-17-acetyl-3-keto-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H31BrO4/c1-14(25)23(28-20(27)13-24)11-8-19-17-5-4-15-12-16(26)6-9-21(15,2)18(17)7-10-22(19,23)3/h12,17-19H,4-11,13H2,1-3H3/t17-,18+,19+,21+,22+,23+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RSPPFOHIWOFDRK-JZTHCNPZSA-N

> <PUBCHEM_XLOGP3>
4.5

> <PUBCHEM_EXACT_MASS>
450.141

> <PUBCHEM_MOLECULAR_FORMULA>
C23H31BrO4

> <PUBCHEM_MOLECULAR_WEIGHT>
451.401

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)OC(=O)CBr

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)OC(=O)CBr

> <PUBCHEM_CACTVS_TPSA>
60.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
450.141

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  21  5
10  2  6
6  17  5
7  29  6
8  30  5
9  31  6

$$$$
192154
  -OEChem-03101714282D

 62 65  0     1  0  0  0  0  0999 V2000
    5.6528   -3.9869    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6489   -2.9830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6489   -2.9907    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0319    2.3387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423    2.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1931    3.6238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.0824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931    0.0824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.4176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610    0.0824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    1.3871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -0.4245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -1.9869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7430   -1.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242    0.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3340    1.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489   -2.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9204    0.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2415    3.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4996    3.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -0.7629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -0.8370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.5074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    2.0573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    2.0573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.9747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -0.7893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -0.5316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.0396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.3436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.1676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.9971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1838   -2.2938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    2.0824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.7024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    2.0824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.6063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.6216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.5707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    1.1955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.5803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718    0.1969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.4897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.6358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4182    0.3163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2839    0.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4226    1.0434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9152    4.4469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0395    4.4025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0839    3.5268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  1  0  0  0  0
 12  4  1  6  0  0  0
  4 30  1  0  0  0  0
  5 24  2  0  0  0  0
  6 28  2  0  0  0  0
  7 30  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 21  1  1  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 32  1  6  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 33  1  1  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 34  1  6  0  0  0
 12 18  1  0  0  0  0
 12 24  1  0  0  0  0
 13 20  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  1  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  6  0  0  0
 19 45  1  0  0  0  0
 20 26  2  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 25  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 29  1  0  0  0  0
 25 28  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 28  1  0  0  0  0
 26 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 30 31  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
 31 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
192154

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
861

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OYAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGwAAAAAAD0SAgBACCAAABACIAqDSCAIAAAAgAAAACAFAAEgAABIAAQQCAAAEgAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-6-(trifluoromethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-6-(trifluoromethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-6-(trifluoromethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(6S,8R,9S,10R,13S,14S,17R)-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-6-(trifluoromethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-3-keto-10,13-dimethyl-6-(trifluoromethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H31F3O4/c1-13(28)23(31-14(2)29)10-7-18-16-12-20(24(25,26)27)19-11-15(30)5-8-21(19,3)17(16)6-9-22(18,23)4/h11,16-18,20H,5-10,12H2,1-4H3/t16-,17+,18+,20+,21-,22+,23+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MXZYUFNILISKBC-WXLIAARGSA-N

> <PUBCHEM_XLOGP3>
4.5

> <PUBCHEM_EXACT_MASS>
440.217

> <PUBCHEM_MOLECULAR_FORMULA>
C24H31F3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
440.503

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1(CCC2C1(CCC3C2CC(C4=CC(=O)CCC34C)C(F)(F)F)C)OC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H](C4=CC(=O)CC[C@]34C)C(F)(F)F)C)OC(=O)C

> <PUBCHEM_CACTVS_TPSA>
60.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
440.217

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  33  5
11  34  6
13  23  5
19  27  6
12  4  6
8  21  5
9  32  6

$$$$
191009
  -OEChem-03101714282D

 61 65  0     1  0  0  0  0  0999 V2000
    3.3665    2.4400    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0739    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8060    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8650   -2.8570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694   -4.2154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1107    4.5092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3847   -4.5092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326   -0.0600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3665    0.4400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3665    1.4400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0986    0.4400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2165   -1.1015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5000    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0986    1.4400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1145   -1.6293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2326    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0086   -0.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0166   -1.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8888   -2.6398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4435   -1.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0086    1.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8582   -2.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9646    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9767   -2.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2165    2.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0166    2.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9840   -3.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1145    3.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3515   -3.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5641   -4.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6018   -3.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5557   -3.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4932   -0.4793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9416   -0.2962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8314    0.8706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4436   -0.7479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6202   -0.1683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    0.5184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2302   -1.6905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6266   -0.9977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0819   -1.2868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9046   -2.0971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    1.3615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6202    2.0482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6546    0.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5016    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2746    1.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6626   -2.6705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5112   -2.4501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2908   -1.6014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    3.2852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6266    2.8776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2302    3.5705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7315   -3.5966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6573   -4.1407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0591   -4.8095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9238   -4.9549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0691   -4.0902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7417   -3.8245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1471   -3.0471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697   -2.6416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  1  0  0  0  0
 19  4  1  6  0  0  0
  4 31  1  0  0  0  0
  5 27  2  0  0  0  0
  6 28  2  0  0  0  0
  7 31  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 33  1  1  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 34  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 35  1  6  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 12 36  1  6  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 14 23  1  1  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 24  1  1  0  0  0
 16 25  2  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  1  0  0  0  0
 19 27  1  0  0  0  0
 20 22  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 26  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 29  2  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 28  1  0  0  0  0
 25 51  1  0  0  0  0
 26 28  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 30  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 31 32  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
 32 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
191009

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1020

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OYAAAAAAAAAAAAAAGAAAAYAAAAAwYIAABgAAAGDAAAAAGwAAAAAAD0SAgBACCAAABACIAqDSCAIAAAAgAAAACAFAAEgABBIAIQQCAAAEgAAIIQOIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H29F3O4/c1-12-10-17-19-16(7-9-22(17,5)24(12,13(2)29)32-14(3)30)21(4)8-6-15(31)11-18(21)23(26)20(19)25(23,27)28/h11,16-17,19-20H,1,6-10H2,2-5H3/t16-,17-,19+,20?,21+,22-,23?,24-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BNXBCBGCWRQROR-BIVJTQOQSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
450.202

> <PUBCHEM_MOLECULAR_FORMULA>
C25H29F3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
450.498

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1(C(=C)CC2C1(CCC3C2C4C(C4(F)F)(C5=CC(=O)CCC35C)F)C)OC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@]1(C(=C)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2C4C(C4(F)F)(C5=CC(=O)CC[C@]35C)F)C)OC(=O)C

> <PUBCHEM_CACTVS_TPSA>
60.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
450.202

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  1  3
11  35  6
12  36  6
14  23  5
15  24  5
19  4  6
8  33  5
9  34  3

$$$$
188952
  -OEChem-03101714282D

 58 61  0     1  0  0  0  0  0999 V2000
    8.0319    1.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    0.5796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1931    2.6383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.0968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.9032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -1.4032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.9032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    0.4016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271    0.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -1.4100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610    0.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -2.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -2.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1493    0.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9229   -0.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5576    1.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2415    2.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4996    3.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.7484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.8225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.4782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.0718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.0718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    0.6794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504   -0.0108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.7748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.0968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.7168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.0968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0836   -2.7484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -0.3793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -0.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -0.4148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.2099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.4053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6475   -3.5924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.7886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.4753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2329   -0.9401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2329    0.1338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.6213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1236    1.6476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8108    2.4667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9917    2.1539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9152    3.4614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0395    3.4170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0839    2.5413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
  1 27  1  0  0  0  0
  2 20  2  0  0  0  0
  3 25  2  0  0  0  0
  4 27  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  1  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 29  1  6  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 30  1  1  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  6  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  1  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 23  2  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 21  2  0  0  0  0
 16 41  1  0  0  0  0
 17 21  1  0  0  0  0
 17 24  2  0  0  0  0
 18 22  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 26  1  0  0  0  0
 21 47  1  0  0  0  0
 22 25  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 25  1  0  0  0  0
 24 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 28  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
188952

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
849

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwQIAAAAAAAGCAAAAAGgAAAAAAD0SAgAACCAAABACIAqDSCAIAAAAgAAAICAFAAEgIBBIAIQQCAAAEgAAIoQOIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-16-methylene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-16-methylene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-16-methylidene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8R,9S,10R,13S,14S,17R)-17-ethanoyl-10,13-dimethyl-16-methylidene-3-oxidanylidene-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(8R,9S,10R,13S,14S,17R)-17-acetyl-3-keto-10,13-dimethyl-16-methylene-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H30O4/c1-14-12-21-19-7-6-17-13-18(27)8-10-22(17,4)20(19)9-11-23(21,5)24(14,15(2)25)28-16(3)26/h6-7,13,19-21H,1,8-12H2,2-5H3/t19-,20+,21+,22+,23+,24+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UXRDAJMOOGEIAQ-CKOZHMEPSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
382.214

> <PUBCHEM_MOLECULAR_FORMULA>
C24H30O4

> <PUBCHEM_MOLECULAR_WEIGHT>
382.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1(C(=C)CC2C1(CCC3C2C=CC4=CC(=O)CCC34C)C)OC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@]1(C(=C)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=CC4=CC(=O)CC[C@]34C)C)OC(=O)C

> <PUBCHEM_CACTVS_TPSA>
60.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
382.214

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
14

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  1  6
11  19  5
5  15  5
6  29  6
7  30  5
8  31  6

$$$$
169870
  -OEChem-03101714282D

 71 74  0     1  0  0  0  0  0999 V2000
    8.0319    0.9901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423    1.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1931    2.2753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.2662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -1.2662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -1.7662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -1.2662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    0.0385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271    0.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -1.7731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -1.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610   -0.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -2.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -3.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -1.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -0.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3340    0.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9204   -0.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2415    1.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4996    2.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5480    2.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8060    3.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8544    2.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124    3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -2.1114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -2.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.8412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    0.7087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    0.7087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -2.1379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.8802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    0.3164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504   -0.3739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -1.1810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -3.3881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -2.6922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    0.7338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.3538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    0.7338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -3.8114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -3.8084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -0.7423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -0.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -0.7779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635   -0.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.7683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -1.1516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.8383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.9844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4182   -1.0323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2839   -1.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4226   -0.3052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9888    3.0192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2094    3.1862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0587    1.9501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8381    1.7830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2952    3.3822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5158    3.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3652    2.3131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1445    2.1460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5281    3.8244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6524    3.7800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6967    2.9044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
  1 26  1  0  0  0  0
  2 21  2  0  0  0  0
  3 24  2  0  0  0  0
  4 26  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  1  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 32  1  6  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 33  1  1  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 34  1  6  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  1  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 22  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 24  1  0  0  0  0
 23 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 28 29  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 29 30  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 30 31  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
169870

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
797

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAAAAAAD0SAgAACCAAABACIAqDSCAIAAAAgAAAACAFAAEgAABIAAQQCAAAEgAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate

> <PUBCHEM_IUPAC_CAS_NAME>
hexanoic acid [(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8R,9S,10R,13S,14S,17R)-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
hexanoic acid [(8R,9S,10R,13S,14S,17R)-17-acetyl-3-keto-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H40O4/c1-5-6-7-8-24(30)31-27(18(2)28)16-13-23-21-10-9-19-17-20(29)11-14-25(19,3)22(21)12-15-26(23,27)4/h17,21-23H,5-16H2,1-4H3/t21-,22+,23+,25+,26+,27+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DOMWKUIIPQCAJU-LJHIYBGHSA-N

> <PUBCHEM_XLOGP3>
5.7

> <PUBCHEM_EXACT_MASS>
428.293

> <PUBCHEM_MOLECULAR_FORMULA>
C27H40O4

> <PUBCHEM_MOLECULAR_WEIGHT>
428.613

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)C(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(=O)C

> <PUBCHEM_CACTVS_TPSA>
60.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
428.293

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  1  6
11  20  5
5  16  5
6  32  6
7  33  5
8  34  6

$$$$
164883
  -OEChem-03101714282D

 53 56  0     1  0  0  0  0  0999 V2000
    7.9821    2.8589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.1407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    0.8593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271   -0.6407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.1407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -0.6475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    1.1640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    2.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.2389    0.0000 C   2  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    2.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -0.9859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.2843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    1.6034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.8342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.8342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.7516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -0.7547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.2626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.5667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.0554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.7740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.8593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.4793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.8593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.6859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.6828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.3832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.3986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.9724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.3572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.0261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.7128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.8589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    1.7141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    2.4486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    2.9274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  6  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  1  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  1  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  6  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  1  0  0  0
  8 13  1  0  0  0  0
  8 19  1  1  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  2  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 20  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
M  ISO  1  21  14
M  END
> <PUBCHEM_COMPOUND_CID>
164883

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
589

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAQMIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,10R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1/i12+2

> <PUBCHEM_IUPAC_INCHIKEY>
RJKFOVLPORLFTN-PDAPOAOCSA-N

> <PUBCHEM_XLOGP3>
3.9

> <PUBCHEM_EXACT_MASS>
316.228

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30O2

> <PUBCHEM_MOLECULAR_WEIGHT>
316.461

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=[14CH]C(=O)CC[C@]34C)C

> <PUBCHEM_CACTVS_TPSA>
34.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
316.228

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  24  6
4  15  5
5  25  5
6  26  6
7  18  5
8  19  5

$$$$
160258
  -OEChem-03101714282D

 59 62  0     1  0  0  0  0  0999 V2000
    3.9290    3.0491    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    0.5491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    2.0491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.0491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931   -0.9509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -1.4509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.9509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -1.4578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    0.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.0491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    0.3538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -1.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -2.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -2.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -3.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -0.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    1.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9290    2.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.7961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.8702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.5259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.0240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.0240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.6691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    0.7932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.8226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.5649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -3.0728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -2.3769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.8656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.0362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.0491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.6691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.0491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -3.4962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -3.4931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -0.4270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -0.4116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -0.4626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.1622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.4530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.8363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.6691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    0.9039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    1.6384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    2.1172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3184    2.1568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7169    1.4665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
 12  2  1  6  0  0  0
  2 27  1  0  0  0  0
  3 22  2  0  0  0  0
  4 25  2  0  0  0  0
  5 27  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  1  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 29  1  6  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 30  1  1  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  6  0  0  0
 10 17  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  1  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  1  1  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 19  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  1  0  0  0  0
 17 24  2  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 23  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 25  1  0  0  0  0
 24 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 28  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
160258

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
743

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAEAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgBAAAABTxSggAICCAAABACIAqDSCAAAAAAgAAAACAEAAEggABIAAQACAAAEgAAIAQOIzPDPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] 2-bromoacetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-bromoacetic acid [(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] 2-bromoacetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8S,9S,10R,11R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] 2-bromanylethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-bromoacetic acid [(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H31BrO4/c1-13(25)17-6-7-18-16-5-4-14-10-15(26)8-9-22(14,2)21(16)19(11-23(17,18)3)28-20(27)12-24/h10,16-19,21H,4-9,11-12H2,1-3H3/t16-,17+,18-,19+,21+,22-,23+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NKQNWVOTGFLIDE-TZEHSYAMSA-N

> <PUBCHEM_XLOGP3>
3.7

> <PUBCHEM_EXACT_MASS>
450.141

> <PUBCHEM_MOLECULAR_FORMULA>
C23H31BrO4

> <PUBCHEM_MOLECULAR_WEIGHT>
451.401

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)OC(=O)CBr)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)OC(=O)CBr)C

> <PUBCHEM_CACTVS_TPSA>
60.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
450.141

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  21  5
13  22  5
12  2  6
6  18  5
7  29  6
8  30  5
9  31  6

$$$$
152977
  -OEChem-03101714282D

 55 58  0     1  0  0  0  0  0999 V2000
    8.0319    1.5389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465    2.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2900    2.2093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.2826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.7174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -1.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.7174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    0.5873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271    0.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -1.2242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610    0.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -1.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -2.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -2.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -0.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1493    1.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    0.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.5626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.6367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.2924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.2576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.2576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    0.8652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.1749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.5890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.3314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.6321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.1973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.8393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.2826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.9026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.2826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -3.2626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -3.2596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -0.1935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -0.1781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -0.2291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.3957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.2195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.6028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.2895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.4356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8090    0.1994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6281    0.5122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3153    1.3314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4199    2.8156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  9  1  1  6  0  0  0
  2 21  2  0  0  0  0
  3 55  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  1  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  6  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 27  1  1  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  6  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  1  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 18  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 22  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 24  1  0  0  0  0
 23 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
152977

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
652

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAADAAAD0SAgAACAAAAAACIAqBSAAIAAAAgAAAACAFAAEgAABIAAQAAAAAEgAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroperoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroperoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroperoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,10R,13S,14S,17R)-17-(dioxidanyl)-17-ethanoyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroperoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30O4/c1-13(22)21(25-24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WEHDHEBJGVDJTK-CEGNMAFCSA-N

> <PUBCHEM_XLOGP3>
3.2

> <PUBCHEM_EXACT_MASS>
346.214

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30O4

> <PUBCHEM_MOLECULAR_WEIGHT>
346.467

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)OO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)OO

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
346.214

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  1  6
11  20  5
5  16  5
6  26  6
7  27  5
8  28  6

$$$$
135194
  -OEChem-03101714282D

 59 62  0     1  0  0  0  0  0999 V2000
   11.9229   -1.6827    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.9229    0.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9229   -1.6827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    0.5493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271   -0.9507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.4507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    0.8540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7510   -0.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.0493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5431   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4229   -0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4229   -0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    1.2934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2046   -0.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.9959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.9928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0055   -0.6047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3153   -0.2061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
 15  2  1  6  0  0  0
  2 27  1  0  0  0  0
  3 22  2  0  0  0  0
  4 25  2  0  0  0  0
  5 27  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 29  1  6  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  1  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 30  1  1  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 31  1  6  0  0  0
 10 15  1  0  0  0  0
 10 22  1  1  0  0  0
 10 32  1  0  0  0  0
 11 18  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  1  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  2  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 23  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 25  1  0  0  0  0
 24 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 28  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
135194

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
743

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAEAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgBAAAABTxSggAICCAAABACIAqDSCAAAAAAgAAAACAEAAEggABYAAQACAAAEoAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8S,9S,10R,13S,14S,16R,17R)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] 2-bromoacetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-bromoacetic acid [(8S,9S,10R,13S,14S,16R,17R)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(8S,9S,10R,13S,14S,16R,17R)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] 2-bromoacetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8S,9S,10R,13S,14S,16R,17R)-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] 2-bromanylethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-bromoacetic acid [(8S,9S,10R,13S,14S,16R,17R)-17-acetyl-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H31BrO4/c1-13(25)21-19(28-20(27)12-24)11-18-16-5-4-14-10-15(26)6-8-22(14,2)17(16)7-9-23(18,21)3/h10,16-19,21H,4-9,11-12H2,1-3H3/t16-,17+,18+,19-,21+,22+,23+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OSCUNNXAVGTHCW-DCCLSMNISA-N

> <PUBCHEM_XLOGP3>
4.1

> <PUBCHEM_EXACT_MASS>
450.141

> <PUBCHEM_MOLECULAR_FORMULA>
C23H31BrO4

> <PUBCHEM_MOLECULAR_WEIGHT>
451.401

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1C(CC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)OC(=O)CBr

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1[C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)OC(=O)CBr

> <PUBCHEM_CACTVS_TPSA>
60.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
450.141

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  22  5
11  21  5
15  2  6
6  29  6
7  17  5
8  30  5
9  31  6

$$$$
134665
  -OEChem-03101714282D

 53 56  0     1  0  0  0  0  0999 V2000
    7.9821    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    0.5493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271   -0.9507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.4507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -0.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    0.8540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.9922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9229    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    1.2934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2841   -2.4087    0.0000 H   2  0  0  0  0  0  0  0  0  0  0  0
    6.5491   -2.6122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.9959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.9928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  6  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  1  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  1  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  6  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  1  0  0  0
  8 13  1  0  0  0  0
  8 19  1  1  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  6  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  2  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 20  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
M  ISO  1  34   3
M  END
> <PUBCHEM_COMPOUND_CID>
134665

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
589

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAQMIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(7R,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-7-tritio-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(7R,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-7-tritio-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(7R,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-7-tritio-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(7R,8S,9S,10R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-7-tritio-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(7R,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-7-tritio-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1/i5T/t5-,16+,17-,18+,19+,20+,21-/m1

> <PUBCHEM_IUPAC_INCHIKEY>
RJKFOVLPORLFTN-BAUTXRQMSA-N

> <PUBCHEM_XLOGP3>
3.9

> <PUBCHEM_EXACT_MASS>
316.233

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30O2

> <PUBCHEM_MOLECULAR_WEIGHT>
316.477

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
[H][C@]1(CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@@H]([C@]4(CC3)C)C(=O)C)C)[3H]

> <PUBCHEM_CACTVS_TPSA>
34.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
316.233

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  34  6
3  24  6
4  15  5
5  25  5
6  26  6
7  18  5
8  19  5

$$$$
134580
  -OEChem-03101714282D

 58 61  0     1  0  0  0  0  0999 V2000
    9.7142    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -0.9997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    0.5493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1251   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2591   -0.9507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.4507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0713    0.8540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2591    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4831   -0.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0713   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6550    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2752   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3771   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3820    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2151   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9985   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292   -0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6339    1.2934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6576    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8606    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1810    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7825    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6087   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158   -0.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158    0.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4932   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8843   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7451    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5051    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9644    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3795   -3.1399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420   -3.1689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4884    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9672    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2327    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -1.9582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -2.8043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -3.0345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 23  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  1  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 27  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 28  1  1  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 29  1  6  0  0  0
  8 13  1  0  0  0  0
  8 20  1  1  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  1  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 18  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  2  0  0  0  0
 16 22  1  0  0  0  0
 17 21  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 23  2  0  0  0  0
 22 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 26  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
134580

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
702

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwQIAAAAAAAGCAAAAAGgAAAAAADwSAgAACCAAABACIAqDSCAAACAAgIAAACAEAAAgIABIAAQACAAAEgAAIgAOIyPCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8S,9S,10R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H32O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,13,18-21H,6-12H2,1-4H3/t18-,19+,20-,21-,22-,23+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YIPYJRPRHUJJDP-WKOLOUIMSA-N

> <PUBCHEM_XLOGP3>
4.7

> <PUBCHEM_EXACT_MASS>
356.235

> <PUBCHEM_MOLECULAR_FORMULA>
C23H32O3

> <PUBCHEM_MOLECULAR_WEIGHT>
356.506

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(=C4)OC(=O)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(=C4)OC(=O)C)C)C

> <PUBCHEM_CACTVS_TPSA>
43.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
356.235

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  19  5
4  15  5
5  27  6
6  28  5
7  29  6
8  20  5

$$$$
131146
  -OEChem-03101714282D

 64 68  0     1  0  0  0  0  0999 V2000
    9.9391    2.0736    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    1.6612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -1.3384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931   -0.3384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271   -1.8384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -1.3384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -1.8452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -0.0337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    0.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610   -0.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -1.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -2.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -2.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -3.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -1.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    0.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    1.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    2.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5855    1.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2283    3.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5640    1.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2068    3.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8747    2.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -2.1836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -2.2577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.9134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    0.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    0.6366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    0.6366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    0.2442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504   -0.4461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -2.2100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.9524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -1.2531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.4237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -3.4603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -2.7644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    0.6616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.2816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    0.6616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -3.8836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -3.8805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -0.8145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -0.7991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -0.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635   -0.2253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.8405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -1.2238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.9105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -4.0566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490    0.5034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    1.0357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3929    0.9462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8142    3.6918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9781    1.2803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3994    4.0259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4813    2.8201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2 20  2  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 31  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  1  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 32  1  1  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 33  1  6  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  1  0  0  0
  9 13  1  0  0  0  0
  9 20  1  1  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 17  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  2  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 21  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 23  1  0  0  0  0
 22 57  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 60  1  0  0  0  0
 27 29  2  0  0  0  0
 27 61  1  0  0  0  0
 28 30  2  0  0  0  0
 28 62  1  0  0  0  0
 29 30  1  0  0  0  0
 29 63  1  0  0  0  0
 30 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131146

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
735

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAIAAAAAAAAAAAAYAAAAAwYMEAAAAAAGDBAAAAGgCAAAAADwSAkAAyAIAAAACIAqBSAAACAAAgAAAIiAEAAMgIIDKAERCAIAAggAAIiQcIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-phenylselanylacetyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[1-oxo-2-(phenylseleno)ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-phenylselanylacetyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-phenylselanylethanoyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[2-(phenylseleno)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H34O2Se/c1-26-14-12-19(28)16-18(26)8-9-21-22-10-11-24(27(22,2)15-13-23(21)26)25(29)17-30-20-6-4-3-5-7-20/h3-7,16,21-24H,8-15,17H2,1-2H3/t21-,22-,23-,24+,26-,27-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PGPLULVIABTRIF-YNHSGCSHSA-N

> <PUBCHEM_EXACT_MASS>
470.172

> <PUBCHEM_MOLECULAR_FORMULA>
C27H34O2Se

> <PUBCHEM_MOLECULAR_WEIGHT>
469.538

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2C(=O)C[Se]C4=CC=CC=C4)CCC5=CC(=O)CCC35C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)C[Se]C4=CC=CC=C4)CCC5=CC(=O)CC[C@]35C

> <PUBCHEM_CACTVS_TPSA>
34.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
470.172

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
4  31  6
5  15  5
6  32  5
7  33  6
8  19  5
9  20  5

$$$$
125768
  -OEChem-03101714282D

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    5.3147    2.1979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    3.7911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    5.4003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6448   -3.3021    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    7.0105   -2.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9017   -1.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1281   -3.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0594   -5.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1197   -4.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8802   -0.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -0.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    2.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    3.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    4.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    5.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7348   -4.1474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5182   -4.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6489   -2.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3803   -1.3272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -1.6821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2036   -1.9012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3400   -4.1738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1285   -3.9161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0129   -5.4240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4040   -4.7281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6356   -3.2169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0248   -1.3021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4995   -5.8474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2978   -5.8443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4842   -2.7782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6860   -2.7629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6305   -2.8138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0153   -2.1890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3905   -2.8042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9235   -3.1876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5164   -3.8742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617   -6.0203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0081   -1.4473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4869   -0.7128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7524   -0.2340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5702   -0.1945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9687   -0.8847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7913    0.5902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 15  1  1  6  0  0  0
  1 30  1  0  0  0  0
  2 25  2  0  0  0  0
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  9 20  1  1  0  0  0
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 10 39  1  0  0  0  0
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 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 41  1  6  0  0  0
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 13 23  1  0  0  0  0
 13 24  1  1  0  0  0
 14 15  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 19  1  0  0  0  0
 16 25  1  1  0  0  0
 16 45  1  0  0  0  0
 17 19  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 22  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  2  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 26  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 29  1  0  0  0  0
 26 28  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 28  1  0  0  0  0
 27 64  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
 32 33  1  0  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
 34 35  1  0  0  0  0
 34 73  1  0  0  0  0
 34 74  1  0  0  0  0
 35 36  1  0  0  0  0
 35 75  1  0  0  0  0
 35 76  1  0  0  0  0
 36 37  2  0  0  0  0
 37 78  1  0  0  0  0
 38 79  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
125768

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1010

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAAAAAAAAAAAAAAAAAAAeIAAAAwYIAAAAAAAGDBgAAAHgAQAAAADxzhlgYvmBbJlACoA7X3fAAAgC2xEqABWYE4cEiAaBJAyQEWAAAMlgLIQSOvzPDPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8S,9S,10R,11R,13S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] 4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxo-butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoic acid [(8S,9S,10R,11R,13S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(8S,9S,10R,11R,13S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] 4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8S,9S,10R,11R,13S,17S)-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] 4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxidanylidene-butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[2-(1H-imidazol-5-yl)ethylamino]-4-keto-butyric acid [(8S,9S,10R,11R,13S,17S)-17-acetyl-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H41N3O5/c1-18(34)23-6-7-24-22-5-4-19-14-21(35)10-12-29(19,2)28(22)25(15-30(23,24)3)38-27(37)9-8-26(36)32-13-11-20-16-31-17-33-20/h14,16-17,22-25,28H,4-13,15H2,1-3H3,(H,31,33)(H,32,36)/t22-,23+,24?,25+,28+,29-,30+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VNERKJGHSVUODX-GHIWEOOYSA-N

> <PUBCHEM_XLOGP3>
2.2

> <PUBCHEM_EXACT_MASS>
523.305

> <PUBCHEM_MOLECULAR_FORMULA>
C30H41N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
523.674

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)OC(=O)CCC(=O)NCCC5=CN=CN5)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CCC2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)OC(=O)CCC(=O)NCCC5=CN=CN5)C

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
523.305

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
60

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  1  6
10  39  3
11  40  5
12  41  6
13  24  5
16  25  5
36  37  8
7  36  8
7  38  8
8  37  8
8  38  8
9  20  5

$$$$
124933
  -OEChem-03101714282D

 65 68  0     1  0  0  0  0  0999 V2000
    4.7950   -0.3559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    1.1436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0630    3.6441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1969    2.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.8559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931   -1.8559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -2.3559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -1.8559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -2.3628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610   -0.8559    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3393   -0.5512    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -2.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -3.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -1.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -3.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -3.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -1.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -1.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    0.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -2.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    0.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    0.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9290    1.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9290    2.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0630    2.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -2.7011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -2.7752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -1.4309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    0.1190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    0.1190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610   -0.0059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018   -0.1118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -2.7276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -2.4699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -3.9778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -3.2819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -1.7706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.9412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    0.1441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.7641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    0.1441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -4.4012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -4.3981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -1.3320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -1.3166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -1.3676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635   -0.7428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -1.3580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -1.7413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -2.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -4.5741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563   -0.0011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    0.7334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    1.2122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3184    1.2518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7169    0.5615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5396    2.0364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1410    2.7267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5260    3.9541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 28  1  0  0  0  0
  2 23  2  0  0  0  0
  3 26  2  0  0  0  0
  4 28  2  0  0  0  0
  5 31  1  0  0  0  0
  5 65  1  0  0  0  0
  6 31  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  1  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 32  1  6  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 33  1  1  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 34  1  6  0  0  0
 11 18  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  1  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  1  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  1  0  0  0  0
 18 25  2  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 24  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 26  1  0  0  0  0
 25 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 30 31  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
124933

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
843

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICCAAABgCIAqDSCAAAAAAgAAAACAEAAEgAABIAAQACQAAEgAAIAQPLzPDPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-4-oxo-butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-4-oxobutanoic acid

> <PUBCHEM_IUPAC_NAME>
4-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-4-oxobutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[(8S,9S,10R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-4-oxidanylidene-butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-4-keto-butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H34O6/c1-14(26)18-6-7-19-17-5-4-15-12-16(27)10-11-24(15,2)23(17)20(13-25(18,19)3)31-22(30)9-8-21(28)29/h12,17-20,23H,4-11,13H2,1-3H3,(H,28,29)/t17-,18+,19-,20?,23+,24-,25+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JBBNFGYRYNBDIH-RMIGRTJDSA-N

> <PUBCHEM_XLOGP3>
2.4

> <PUBCHEM_EXACT_MASS>
430.236

> <PUBCHEM_MOLECULAR_FORMULA>
C25H34O6

> <PUBCHEM_MOLECULAR_WEIGHT>
430.541

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)OC(=O)CCC(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)OC(=O)CCC(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
97.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
430.236

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  34  6
11  22  5
13  37  3
14  23  5
7  19  5
8  32  6
9  33  5

$$$$
101995
  -OEChem-03101714282D

 53 56  0     1  0  0  0  0  0999 V2000
    3.8114   -3.0489    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    3.0489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.0493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    1.0493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271   -0.4507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610    0.0493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -0.4575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    1.3540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242    0.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    2.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    2.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -0.7959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.4743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    1.7934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    2.0242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    2.0242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.9416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -0.8223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -0.5647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.0726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.3767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.1346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.9640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    2.0493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.6693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    2.0493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.4959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.4928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.5732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.5886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.5376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    1.1624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.5472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718    0.1639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.5228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    1.9041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    2.6386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    3.1174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 20  2  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  1  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  1  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  6  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  1  0  0  0
  9 14  1  0  0  0  0
  9 20  1  1  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  2  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 21  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 23  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101995

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
636

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAEAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgIAAAAADwaAgAACAAAAAACIAoBQAAAAAAAgAAAACAEAAkhAABIBAAAAAAAAgAAIAQMIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,13S,14S,17S)-17-acetyl-4-chloro-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,10R,13S,14S,17S)-17-acetyl-4-chloro-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(8S,9S,10R,13S,14S,17S)-17-acetyl-4-chloro-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,10R,13S,14S,17S)-4-chloranyl-17-ethanoyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,10R,13S,14S,17S)-17-acetyl-4-chloro-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H29ClO2/c1-12(23)14-6-7-15-13-4-5-17-19(22)18(24)9-11-21(17,3)16(13)8-10-20(14,15)2/h13-16H,4-11H2,1-3H3/t13-,14+,15-,16-,20+,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MSWUPHPHYAFBLX-QCGOMIHKSA-N

> <PUBCHEM_XLOGP3>
4.7

> <PUBCHEM_EXACT_MASS>
348.186

> <PUBCHEM_MOLECULAR_FORMULA>
C21H29ClO2

> <PUBCHEM_MOLECULAR_WEIGHT>
348.911

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CCC4=C(C(=O)CCC34C)Cl)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C(C(=O)CC[C@]34C)Cl)C

> <PUBCHEM_CACTVS_TPSA>
34.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.186

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
4  25  6
5  16  5
6  26  5
7  27  6
8  19  5
9  20  5

$$$$
101994
  -OEChem-03101714282D

 51 54  0     1  0  0  0  0  0999 V2000
    7.9821    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.5493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.9507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    0.8540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -0.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9229    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    1.2934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0836   -2.2960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6475   -3.1399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  1  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  6  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 25  1  1  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  6  0  0  0
  7 12  1  0  0  0  0
  7 17  1  1  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  1  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 19  2  0  0  0  0
 14 39  1  0  0  0  0
 15 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 20  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 23  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101994

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
628

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwQIAAAAAAAGCAAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAICAEAAEgIABIAAQAAAAAAgAAIgQMIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,10R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4-5,12,16-19H,6-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JGMOKGBVKVMRFX-LEKSSAKUSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
312.209

> <PUBCHEM_MOLECULAR_FORMULA>
C21H28O2

> <PUBCHEM_MOLECULAR_WEIGHT>
312.453

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2C=CC4=CC(=O)CCC34C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=CC4=CC(=O)CC[C@]34C)C

> <PUBCHEM_CACTVS_TPSA>
34.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.209

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
21

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  18  5
3  13  5
4  24  6
5  25  5
6  26  6
7  17  5

$$$$
101964
  -OEChem-03101714282D

 51 54  0     1  0  0  0  0  0999 V2000
    7.9821    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271   -0.9507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610   -0.4507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.4507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931    0.5493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7510   -0.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.9959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.9928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5429    0.0493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 24  1  1  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 25  1  6  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 26  1  6  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  1  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  1  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 18  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  2  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 18  2  0  0  0  0
 14 21  1  0  0  0  0
 15 19  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 22  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 22  1  0  0  0  0
 20 48  1  0  0  0  0
 21 23  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101964

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
640

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAQAAAAAwYIAAAAAAAEDAAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAYMIiMCPgAAAAAAAAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,10R,13S,14S)-17-ethanoyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19H,4-5,7-11H2,1-3H3/t16-,18-,19-,20-,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VRRHHTISESGZFN-RKFFNLMFSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
312.209

> <PUBCHEM_MOLECULAR_FORMULA>
C21H28O2

> <PUBCHEM_MOLECULAR_WEIGHT>
312.453

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C

> <PUBCHEM_CACTVS_TPSA>
34.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.209

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
25

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  24  5
4  25  6
5  26  6
6  16  5
7  17  5

$$$$
101788
  -OEChem-03101714282D

 54 57  0     1  0  0  0  0  0999 V2000
    4.7950    1.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    0.5493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.9507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.4507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -0.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393    0.8540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610    0.5493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    1.2934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1241    0.2393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.9959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.9928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.6693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  1  0  0  0
  1 50  1  0  0  0  0
  2 20  2  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  1  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  1  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  6  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  1  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  1  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 17  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  2  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101788

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
621

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAEBIAAQAAQAAEgAAIAQOIzPDPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,11S,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,10R,11S,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(8S,9S,10R,11S,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,10R,11S,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-11-oxidanyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,10R,11S,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18-,19+,20-,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BFZHCUBIASXHPK-ATWVFEABSA-N

> <PUBCHEM_XLOGP3>
2.4

> <PUBCHEM_EXACT_MASS>
330.219

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30O3

> <PUBCHEM_MOLECULAR_WEIGHT>
330.468

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.219

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  1  5
10  20  5
4  25  6
5  16  5
6  26  5
7  27  6
8  19  5

$$$$
94436
  -OEChem-03101714282D

 60 63  0     1  0  0  0  0  0999 V2000
    8.0319    1.8387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423    1.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1931    3.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.5824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.4176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.9176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.4176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    0.8871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271    1.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -0.9245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610    0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3340    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9204    0.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489   -3.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2415    2.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4996    3.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.0074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.2893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.4747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.4971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.8436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.5824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.1063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.1216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.6955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.0803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.3031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.9897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4182   -0.1837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2839   -0.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4226    0.5434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1132   -3.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1871   -3.7948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9152    3.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0395    3.9026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0839    3.0269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
  1 27  1  0  0  0  0
  2 20  2  0  0  0  0
  3 24  2  0  0  0  0
  4 27  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  1  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 29  1  6  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 30  1  1  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 31  1  6  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 21  1  1  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 19  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 19  1  0  0  0  0
 17 23  2  0  0  0  0
 18 22  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 26  2  0  0  0  0
 20 25  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 24  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 24  1  0  0  0  0
 23 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 28  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
94436

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
807

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAAAAAAD0SAgAACCAAABACIAqDSCAIAAAAgAAAACAFAAEgIABIAAQQCAAAEgAAIgQOIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-6-methylene-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-6-methylene-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-6-methylidene-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8R,9S,10R,13S,14S,17R)-17-ethanoyl-10,13-dimethyl-6-methylidene-3-oxidanylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(8R,9S,10R,13S,14S,17R)-17-acetyl-3-keto-10,13-dimethyl-6-methylene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H32O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13,18-20H,1,6-12H2,2-5H3/t18-,19+,20+,22-,23+,24+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YCDZXIYKJHQMIG-GQFGMJRRSA-N

> <PUBCHEM_XLOGP3>
3.6

> <PUBCHEM_EXACT_MASS>
384.23

> <PUBCHEM_MOLECULAR_FORMULA>
C24H32O4

> <PUBCHEM_MOLECULAR_WEIGHT>
384.516

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1(CCC2C1(CCC3C2CC(=C)C4=CC(=O)CCC34C)C)OC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=C)C4=CC(=O)CC[C@]34C)C)OC(=O)C

> <PUBCHEM_CACTVS_TPSA>
60.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
384.23

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  1  6
12  21  5
5  16  5
6  29  6
7  30  5
8  31  6

$$$$
94166
  -OEChem-03101714282D

 52 55  0     1  0  0  0  0  0999 V2000
    4.7950    1.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    0.5493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271   -0.9507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.4507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    0.8540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7510   -0.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    1.2934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.9959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.9928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 20  2  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 25  1  6  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  1  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  1  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 27  1  6  0  0  0
  8 12  1  0  0  0  0
  8 20  1  1  0  0  0
  8 28  1  0  0  0  0
  9 15  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  2  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 21  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
94166

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
660

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAQMIisCvgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

> <PUBCHEM_IUPAC_NAME>
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,10R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H28O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-17,19H,4-9,11H2,1-3H3/t15-,16+,17-,19+,20-,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WKAVAGKRWFGIEA-DADBAOPHSA-N

> <PUBCHEM_XLOGP3>
2.4

> <PUBCHEM_EXACT_MASS>
328.204

> <PUBCHEM_MOLECULAR_FORMULA>
C21H28O3

> <PUBCHEM_MOLECULAR_WEIGHT>
328.452

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CC(=O)C3C2CCC4=CC(=O)CCC34C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C

> <PUBCHEM_CACTVS_TPSA>
51.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.204

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
45

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
4  25  6
5  16  5
6  26  5
7  27  6
8  20  5
9  19  5

$$$$
92940
  -OEChem-03101714282D

 53 56  0     1  0  0  0  0  0999 V2000
    7.9821    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    0.5493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271   -0.9507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7510   -0.9575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    0.8540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    1.2934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.9959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.9928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  6  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  1  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  1  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  1  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  6  0  0  0
  8 13  1  0  0  0  0
  8 19  1  1  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  2  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 20  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92940

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
589

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAQMIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9R,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9R,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(8S,9R,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9R,10S,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9R,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19+,20+,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RJKFOVLPORLFTN-HQZYFCCVSA-N

> <PUBCHEM_XLOGP3>
3.9

> <PUBCHEM_EXACT_MASS>
314.225

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30O2

> <PUBCHEM_MOLECULAR_WEIGHT>
314.469

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@H]2CCC4=CC(=O)CC[C@@]34C)C

> <PUBCHEM_CACTVS_TPSA>
34.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.225

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  24  6
4  15  5
5  25  5
6  26  5
7  18  6
8  19  5

$$$$
92847
  -OEChem-03101714282D

 56 59  0     1  0  0  0  0  0999 V2000
    7.9821    3.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.0348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    1.0348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.4652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610    0.0348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -0.4720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393    1.3396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610    1.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.0344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7430   -1.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242    0.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    2.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489   -3.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    2.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -0.8104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -0.8845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.4598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    2.0098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    2.0098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    1.7789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.6175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.9272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -0.8368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -0.5791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.0871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.3912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.9496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087   -2.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    2.0348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.6548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    2.0348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.5587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.5741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.5232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    1.1480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.5328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718    0.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.5372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.6833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289   -3.0368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6513   -3.6544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2689   -3.0320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    1.8896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    2.6242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    3.1030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 23  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 25  1  6  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 26  1  1  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  6  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  1  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  1  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  6  0  0  0
 14 39  1  0  0  0  0
 15 21  2  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 20  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 24  1  0  0  0  0
 20 23  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 23  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92847

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
618

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAQMIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6S,8S,9S,10R,13S,14S,17S)-17-acetyl-6,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(6S,8S,9S,10R,13S,14S,17S)-17-acetyl-6,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(6S,8S,9S,10R,13S,14S,17S)-17-acetyl-6,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6S,8S,9S,10R,13S,14S,17S)-17-ethanoyl-6,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6S,8S,9S,10R,13S,14S,17S)-17-acetyl-6,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H32O2/c1-13-11-16-18-6-5-17(14(2)23)21(18,3)10-8-19(16)22(4)9-7-15(24)12-20(13)22/h12-13,16-19H,5-11H2,1-4H3/t13-,16-,17+,18-,19-,21+,22+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GNFABWAPJFOZSF-KTORGGLSSA-N

> <PUBCHEM_XLOGP3>
4.2

> <PUBCHEM_EXACT_MASS>
328.24

> <PUBCHEM_MOLECULAR_FORMULA>
C22H32O2

> <PUBCHEM_MOLECULAR_WEIGHT>
328.496

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2C3CCC(C3(CCC2C4(C1=CC(=O)CC4)C)C)C(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1C[C@H]2[C@@H]3CC[C@@H]([C@]3(CC[C@@H]2[C@@]4(C1=CC(=O)CC4)C)C)C(=O)C

> <PUBCHEM_CACTVS_TPSA>
34.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.24

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  22  6
3  25  6
4  16  5
5  26  5
6  27  6
7  18  5
9  19  5

$$$$
92810
  -OEChem-03101714282D

 55 58  0     1  0  0  0  0  0999 V2000
    7.9821    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271   -0.9507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.4507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.4507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931    0.5493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7510   -0.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393    0.8540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5431   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7463   -2.8491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    1.2934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.9959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.9928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103   -3.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2085   -3.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 24  1  1  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 25  1  6  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 26  1  6  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  1  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  1  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
  9 29  1  6  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  1  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 22  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 22  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 23  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92810

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
538

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAAAAAADwSAgAACAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5S,8R,9S,10S,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16-,17+,18-,19-,20-,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XMRPGKVKISIQBV-BJMCWZGWSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
316.24

> <PUBCHEM_MOLECULAR_FORMULA>
C21H32O2

> <PUBCHEM_MOLECULAR_WEIGHT>
316.485

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C

> <PUBCHEM_CACTVS_TPSA>
34.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
316.24

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  21  5
3  24  5
4  25  6
5  26  6
6  17  5
7  18  5
9  29  6

$$$$
92730
  -OEChem-03101714282D

 54 57  0     1  0  0  0  0  0999 V2000
    4.7950    1.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    0.5493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.9507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.4507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -0.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393    0.8540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610    0.5493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    1.2934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1241    0.2393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.9959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.9928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.6693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
  1 50  1  0  0  0  0
  2 20  2  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  1  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  1  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  6  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  1  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  1  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 17  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  2  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92730

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
621

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAEBIAAQAAQAAEgAAIAQOIzPDPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,10R,11R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-11-oxidanyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18+,19+,20-,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BFZHCUBIASXHPK-QJSKAATBSA-N

> <PUBCHEM_XLOGP3>
2.4

> <PUBCHEM_EXACT_MASS>
330.219

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30O3

> <PUBCHEM_MOLECULAR_WEIGHT>
330.468

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.219

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  1  6
10  20  5
4  25  6
5  16  5
6  26  5
7  27  6
8  19  5

$$$$
86543
  -OEChem-03101714282D

 59 62  0     1  0  0  0  0  0999 V2000
    8.0319    1.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423    1.4172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1931    2.6383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.0968    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3931   -0.9032    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271   -1.4032    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610   -0.9032    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3393    0.4016    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271    0.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -1.4100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3393   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -2.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -2.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3340    0.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9204   -0.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2415    2.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4996    3.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.7484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.8225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.4782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.0718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.0718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.7748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    0.6794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504   -0.0108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.8179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.0116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -3.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -2.3292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.0968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.7168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.0968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -3.4484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -3.4453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -0.3793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -0.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -0.4148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.2099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.4053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.7886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.4753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.6213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4182   -0.6692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2839   -0.8079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4226    0.0579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9152    3.4614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0395    3.4170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0839    2.5413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 26  1  0  0  0  0
  2 21  2  0  0  0  0
  3 24  2  0  0  0  0
  4 26  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 29  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 30  1  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 22  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 24  1  0  0  0  0
 23 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 27  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
86543

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
737

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAAAAAAD0SAgAACCAAABACIAqDSCAIAAAAgAAAACAFAAEgAABIAAQQCAAAEgAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid (17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl) ester

> <PUBCHEM_IUPAC_NAME>
(17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(17-ethanoyl-10,13-dimethyl-3-oxidanylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl) ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid (17-acetyl-3-keto-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H32O4/c1-14(24)23(27-15(2)25)12-9-20-18-6-5-16-13-17(26)7-10-21(16,3)19(18)8-11-22(20,23)4/h13,18-20H,5-12H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
VTHUYJIXSMGYOQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.7

> <PUBCHEM_EXACT_MASS>
372.23

> <PUBCHEM_MOLECULAR_FORMULA>
C23H32O4

> <PUBCHEM_MOLECULAR_WEIGHT>
372.505

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)OC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)OC(=O)C

> <PUBCHEM_CACTVS_TPSA>
60.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
372.23

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
6

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  20  3
5  16  3
6  28  3
7  29  3
8  30  3
9  21  3

$$$$
66441
  -OEChem-03101714282D

109116  0     1  0  0  0  0  0999 V2000
   10.6560    6.4176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5595   14.5421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5774    9.4902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0061    2.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1458    3.6133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9704   11.5425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9704   12.5425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1044   11.0425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2384   11.5425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3284   11.0357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9166   12.8472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1044   13.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2384   12.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9166   11.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5003   12.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1205   10.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9704   13.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3204    9.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    9.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3991    5.1623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3991    4.1623    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4015   11.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5331    3.6623    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3361   12.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2273   13.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6671    4.1623    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.3454    5.4670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5331    5.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3454    3.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6671    5.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9290    4.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537   11.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3849    9.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5492    2.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3991    6.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4453    9.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7571    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6511    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2058   14.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7491    2.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8303    4.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8136    2.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824    3.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8740    2.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1420    2.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2740    2.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    1.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5420    2.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381    1.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0604   10.6973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8438   10.6232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9745   11.9675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5291   12.9434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5029   13.5174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7059   13.5174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0263   13.1251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6278   12.4348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6656   10.6709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4540   10.9285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9611   11.6278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9611   12.4572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3385    9.4206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7296   10.1165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5904   13.5425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9704   14.1625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3504   13.5425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8251    8.9973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6234    9.0003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4891    3.3171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8098   12.0664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0116   12.0818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2725    3.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9561   12.0308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3409   12.6556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7161   12.0404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4032    4.5873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9579    5.5632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9316    6.1372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1346    6.1372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0943    3.2907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    3.5483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4550    5.7449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0565    5.0546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3898    4.2476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3898    5.0770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2491   11.6571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8420   10.9704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3873    8.8243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7672    2.0404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1583    2.7363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0191    6.1623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3991    6.7823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7791    6.1623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2538    1.6171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0521    1.6202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3337   13.3973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8125   14.1318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0780   14.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2627    6.5454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8422    4.8394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8160    1.4441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3490    4.0078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4123    3.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    0.8046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062    2.4354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 27  1  1  1  0  0  0
  1101  1  0  0  0  0
  2 25  2  0  0  0  0
  3 36  2  0  0  0  0
  4 44  1  0  0  0  0
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  6  8  1  0  0  0  0
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  6 52  1  6  0  0  0
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  7 12  1  0  0  0  0
  7 17  1  1  0  0  0
  8  9  1  0  0  0  0
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  8 53  1  1  0  0  0
  9 10  1  0  0  0  0
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  9 54  1  6  0  0  0
 10 18  1  0  0  0  0
 10 22  1  0  0  0  0
 10 24  1  1  0  0  0
 11 15  1  0  0  0  0
 11 25  1  1  0  0  0
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 12 13  1  0  0  0  0
 12 56  1  0  0  0  0
 12 57  1  0  0  0  0
 13 58  1  0  0  0  0
 13 59  1  0  0  0  0
 14 15  1  0  0  0  0
 14 60  1  0  0  0  0
 14 61  1  0  0  0  0
 15 62  1  0  0  0  0
 15 63  1  0  0  0  0
 16 19  1  0  0  0  0
 16 64  1  0  0  0  0
 16 65  1  0  0  0  0
 17 66  1  0  0  0  0
 17 67  1  0  0  0  0
 17 68  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  2  0  0  0  0
 19 69  1  0  0  0  0
 19 70  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 35  1  1  0  0  0
 21 23  1  0  0  0  0
 21 29  1  0  0  0  0
 21 71  1  0  0  0  0
 22 32  1  0  0  0  0
 22 72  1  0  0  0  0
 22 73  1  0  0  0  0
 23 26  1  0  0  0  0
 23 34  1  0  0  0  0
 23 74  1  0  0  0  0
 24 75  1  0  0  0  0
 24 76  1  0  0  0  0
 24 77  1  0  0  0  0
 25 39  1  0  0  0  0
 26 30  1  0  0  0  0
 26 37  1  0  0  0  0
 26 78  1  0  0  0  0
 27 31  1  0  0  0  0
 27 79  1  0  0  0  0
 28 30  1  0  0  0  0
 28 80  1  0  0  0  0
 28 81  1  0  0  0  0
 29 31  1  0  0  0  0
 29 82  1  0  0  0  0
 29 83  1  0  0  0  0
 30 84  1  0  0  0  0
 30 85  1  0  0  0  0
 31 86  1  0  0  0  0
 31 87  1  0  0  0  0
 32 36  1  0  0  0  0
 32 88  1  0  0  0  0
 32 89  1  0  0  0  0
 33 36  1  0  0  0  0
 33 90  1  0  0  0  0
 34 38  1  0  0  0  0
 34 91  1  0  0  0  0
 34 92  1  0  0  0  0
 35 93  1  0  0  0  0
 35 94  1  0  0  0  0
 35 95  1  0  0  0  0
 37 40  2  0  0  0  0
 37 41  1  0  0  0  0
 38 40  1  0  0  0  0
 38 96  1  0  0  0  0
 38 97  1  0  0  0  0
 39 98  1  0  0  0  0
 39 99  1  0  0  0  0
 39100  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  2  0  0  0  0
 41102  1  0  0  0  0
 42 44  2  0  0  0  0
 42103  1  0  0  0  0
 43 44  1  0  0  0  0
 43104  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47105  1  0  0  0  0
 48 50  2  0  0  0  0
 48106  1  0  0  0  0
 49 51  2  0  0  0  0
 49107  1  0  0  0  0
 50 51  1  0  0  0  0
 50108  1  0  0  0  0
 51109  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66441

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1170

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAYMAAAAwYMGDAAAAAGDBQAAAGgAACAAADxSgmAIyDoAABgCIAqDSCAACCAAkIAAIiAEGCMgMNjKENRqCeyCkwBEIqYeIyPCPoAABAAAQAADAAAYAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;benzoic acid [(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,10R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;[(13S,17S)-13-methyl-17-oxidanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;benzoic acid [(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H28O3.C21H30O2/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26;1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3;12,16-19H,4-11H2,1-3H3/t20?,21?,22?,23-,25-;16-,17+,18-,19-,20-,21+/m00/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MVNXVUVQPCKKIA-IFFSMXJHSA-N

> <PUBCHEM_EXACT_MASS>
690.428

> <PUBCHEM_MOLECULAR_FORMULA>
C46H58O5

> <PUBCHEM_MOLECULAR_WEIGHT>
690.965

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C.CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C.C[C@]12CCC3C(C1CC[C@@H]2O)CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
80.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
690.428

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
51

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
27  1  5
10  24  5
11  25  5
20  35  5
21  71  3
23  74  3
26  78  3
37  40  8
37  41  8
40  42  8
41  43  8
42  44  8
43  44  8
46  47  8
46  48  8
47  49  8
48  50  8
49  51  8
50  51  8
6  52  6
7  17  5
8  53  5
9  54  6

$$$$
62992
  -OEChem-03101714282D

 62 65  0     1  0  0  0  0  0999 V2000
    8.0319    1.8387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423    1.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9098   -2.9133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.5824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.1063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.1216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.6955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.0803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.3031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.9897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289   -3.4893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2839   -0.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4226    0.5434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9152    3.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0839    3.0269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
  1 27  1  0  0  0  0
  2 21  2  0  0  0  0
  3 25  2  0  0  0  0
  4 27  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  1  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 29  1  6  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 30  1  1  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  6  0  0  0
  9 15  1  0  0  0  0
  9 21  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  1  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
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 16 24  1  0  0  0  0
 16 42  1  0  0  0  0
 17 23  2  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 22  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 26  1  0  0  0  0
 22 25  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 25  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 28  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62992

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
767

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAAAAAAD0SAgAACCAAABACIAqDSCAIAAAAgAAAACAFAAEgAABIAAQQCAAAEgAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8R,9S,10R,13S,14S,17R)-17-ethanoyl-6,10,13-trimethyl-3-oxidanylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(8R,9S,10R,13S,14S,17R)-17-acetyl-3-keto-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3/t14?,18-,19+,20+,22-,23+,24+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PSGAAPLEWMOORI-OSYHUPLRSA-N

> <PUBCHEM_XLOGP3>
4.1

> <PUBCHEM_EXACT_MASS>
386.246

> <PUBCHEM_MOLECULAR_FORMULA>
C24H34O4

> <PUBCHEM_MOLECULAR_WEIGHT>
386.532

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)C)C4(C1=CC(=O)CC4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CC(=O)CC4)C

> <PUBCHEM_CACTVS_TPSA>
60.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.246

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  1  6
10  20  5
16  42  3
5  18  5
6  29  6
7  30  5
8  31  6

$$$$
21075
  -OEChem-03101714282D

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 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 21 23  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 28  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 28  1  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21075

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
782

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAaIAAAAwYIAAAAASAGDAAAAAGgAAAAAAD1SggAICCAAABACIAqBSAAIAAAAgAAAACAFAAEgRABYAAQQiAAAEoAAOAQOI6PyPgAAAAAAAAACAAAQAACAAAYAADCAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H34O4/c1-14(25)24-20(27-21(2,3)28-24)13-19-17-7-6-15-12-16(26)8-10-22(15,4)18(17)9-11-23(19,24)5/h12,17-20H,6-11,13H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
LSWBQIAZNGURQV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
386.246

> <PUBCHEM_MOLECULAR_FORMULA>
C24H34O4

> <PUBCHEM_MOLECULAR_WEIGHT>
386.532

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C12C(CC3C1(CCC4C3CCC5=CC(=O)CCC45C)C)OC(O2)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C12C(CC3C1(CCC4C3CCC5=CC(=O)CCC45C)C)OC(O2)(C)C

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.246

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
7

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  10  3
14  22  3
5  16  3
6  10  3
7  15  3
8  20  3
9  13  3

$$$$
18020
  -OEChem-03101714282D

 61 64  0     1  0  0  0  0  0999 V2000
    8.0319    1.8387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    1.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1931    3.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.5824    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3931   -0.4176    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271   -0.9176    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610   -0.4176    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271    1.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393    0.8871    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7510   -0.9245    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610    0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1493    1.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9229    0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489   -3.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5576    2.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2415    2.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4996    3.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.0074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.4747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.2893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.5824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0836   -2.2629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.1063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.1216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.6955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.0803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.3031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.9897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2329   -0.4546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2329    0.6193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289   -3.4893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6513   -4.1069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2689   -3.4845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1236    2.1332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8108    2.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9917    2.6395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9152    3.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0395    3.9026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0839    3.0269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 28  1  0  0  0  0
  2 21  2  0  0  0  0
  3 25  2  0  0  0  0
  4 28  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 31  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  0  0  0  0
  9 12  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 20  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 24  2  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 19  2  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 17 23  2  0  0  0  0
 18 22  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 26  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 27  1  0  0  0  0
 22 25  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 25  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 29  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18020

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
893

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwQIAAAAAAAGCAAAAAGgAAAAAAD0SAgAACCAAABACIAqDSCAIAAAAgAAAACAFAAEgIBBIAIQQCAAAEgAAIoQOIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(17-acetyl-6,10,13-trimethyl-16-methylene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl) acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid (17-acetyl-6,10,13-trimethyl-16-methylene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl) ester

> <PUBCHEM_IUPAC_NAME>
(17-acetyl-6,10,13-trimethyl-16-methylidene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl) acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(17-ethanoyl-6,10,13-trimethyl-16-methylidene-3-oxidanylidene-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl) ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid (17-acetyl-3-keto-6,10,13-trimethyl-16-methylene-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H32O4/c1-14-11-19-20(23(5)9-7-18(28)13-21(14)23)8-10-24(6)22(19)12-15(2)25(24,16(3)26)29-17(4)27/h11,13,19-20,22H,2,7-10,12H2,1,3-6H3

> <PUBCHEM_IUPAC_INCHIKEY>
UDKABVSQKJNZBH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
396.23

> <PUBCHEM_MOLECULAR_FORMULA>
C25H32O4

> <PUBCHEM_MOLECULAR_WEIGHT>
396.527

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2C(CCC3(C2CC(=C)C3(C(=O)C)OC(=O)C)C)C4(C1=CC(=O)CC4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2C(CCC3(C2CC(=C)C3(C(=O)C)OC(=O)C)C)C4(C1=CC(=O)CC4)C

> <PUBCHEM_CACTVS_TPSA>
60.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
396.23

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
6

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
14

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  21  3
11  20  3
5  15  3
6  30  3
7  31  3
8  32  3

$$$$
17315
  -OEChem-03101714282D

 60 63  0     1  0  0  0  0  0999 V2000
    5.0182   -0.1371    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0319    1.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    0.5968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423    1.4172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1931    2.6383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.0968    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3931   -0.9032    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271   -1.4032    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610   -0.9032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    0.4016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271    0.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -1.4100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610    0.0968    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3393   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -2.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -2.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163   -0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3340    0.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9204   -0.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2415    2.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4996    3.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.7484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.8225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.0718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.0718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.9468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.7748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.8179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.0116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -3.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -2.3292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.0968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.7168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.0968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -3.4484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -3.4453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -0.3793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -0.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005   -0.2602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2087    0.1165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320   -0.6753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.7886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.4753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.2168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.6213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4182   -0.6692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2839   -0.8079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4226    0.0579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9152    3.4614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0395    3.4170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0839    2.5413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
 11  2  1  6  0  0  0
  2 28  1  0  0  0  0
  3 14  1  0  0  0  0
  3 53  1  0  0  0  0
  4 23  2  0  0  0  0
  5 26  2  0  0  0  0
  6 28  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 20  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  2  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 24  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 26  1  0  0  0  0
 25 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 29  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17315

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
820

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OQAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGwAACAAAD1SggAICCAAABgCIAqDSCAIAAAAgAAAACAFAAEgAEBIAAQQCQAAEgAAIAQPIzPDPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(9R,17R)-17-acetyl-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(9R,17R)-17-acetyl-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(9R,17R)-17-acetyl-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(9R,17R)-17-ethanoyl-9-fluoranyl-10,13-dimethyl-11-oxidanyl-3-oxidanylidene-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(9R,17R)-17-acetyl-9-fluoro-11-hydroxy-3-keto-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H31FO5/c1-13(25)22(29-14(2)26)10-8-17-18-6-5-15-11-16(27)7-9-20(15,3)23(18,24)19(28)12-21(17,22)4/h11,17-19,28H,5-10,12H2,1-4H3/t17?,18?,19?,20?,21?,22-,23-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JKQQZJHNUVDHKP-WHBIBCDKSA-N

> <PUBCHEM_XLOGP3>
2.3

> <PUBCHEM_EXACT_MASS>
406.216

> <PUBCHEM_MOLECULAR_FORMULA>
C23H31FO5

> <PUBCHEM_MOLECULAR_WEIGHT>
406.494

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1(CCC2C1(CC(C3(C2CCC4=CC(=O)CCC43C)F)O)C)OC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@]1(CCC2C1(CC([C@]3(C2CCC4=CC(=O)CCC43C)F)O)C)OC(=O)C

> <PUBCHEM_CACTVS_TPSA>
80.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
406.216

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  1  6
13  22  3
14  34  3
11  2  6
7  18  3
8  30  3
9  31  3

$$$$
12419
  -OEChem-03101714282D

 71 74  0     1  0  0  0  0  0999 V2000
    8.0319    0.9901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423    1.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1931    2.2753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.2662    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3931   -1.2662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -1.7662    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610   -1.2662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    0.0385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271    0.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -1.7731    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3393   -1.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610   -0.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -2.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -3.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -1.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -0.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3340    0.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9204   -0.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2415    1.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4996    2.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5480    2.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8060    3.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8544    2.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124    3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -2.1114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -2.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.8412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    0.7087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    0.7087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -2.1379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.8802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    0.3164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504   -0.3739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -1.1810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -3.3881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -2.6922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    0.7338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.3538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    0.7338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -3.8114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -3.8084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -0.7423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -0.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -0.7779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635   -0.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.7683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -1.1516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.8383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.9844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4182   -1.0323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2839   -1.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4226   -0.3052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9888    3.0192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2094    3.1862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0587    1.9501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8381    1.7830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2952    3.3822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5158    3.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3652    2.3131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1445    2.1460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5281    3.8244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6524    3.7800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6967    2.9044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
  1 26  1  0  0  0  0
  2 21  2  0  0  0  0
  3 24  2  0  0  0  0
  4 26  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 32  1  6  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 34  1  6  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 22  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 24  1  0  0  0  0
 23 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 28 29  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 29 30  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 30 31  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12419

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
797

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAAAAAAD0SAgAACCAAABACIAqDSCAIAAAAgAAAACAFAAEgAABIAAQQCAAAEgAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(9S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate

> <PUBCHEM_IUPAC_CAS_NAME>
hexanoic acid [(9S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(9S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(9S,14S,17R)-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
hexanoic acid [(9S,14S,17R)-17-acetyl-3-keto-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H40O4/c1-5-6-7-8-24(30)31-27(18(2)28)16-13-23-21-10-9-19-17-20(29)11-14-25(19,3)22(21)12-15-26(23,27)4/h17,21-23H,5-16H2,1-4H3/t21?,22-,23-,25?,26?,27-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DOMWKUIIPQCAJU-JBJHMZMSSA-N

> <PUBCHEM_XLOGP3>
5.7

> <PUBCHEM_EXACT_MASS>
428.293

> <PUBCHEM_MOLECULAR_FORMULA>
C27H40O4

> <PUBCHEM_MOLECULAR_WEIGHT>
428.613

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)C(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC(=O)O[C@@]1(CC[C@@H]2C1(CC[C@H]3C2CCC4=CC(=O)CCC34C)C)C(=O)C

> <PUBCHEM_CACTVS_TPSA>
60.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
428.293

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  1  6
11  20  3
5  16  3
6  32  6
7  33  3
8  34  6

$$$$
11683
  -OEChem-03101714282D

 60 63  0     1  0  0  0  0  0999 V2000
    8.0319    1.8387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423    1.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1931    3.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.5824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.4176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.9176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.4176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    0.8871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271    1.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -0.9245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9229    0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3340    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9204    0.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489   -3.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2415    2.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4996    3.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.0074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.2893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.4747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.4971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.5824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0836   -2.2629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.1063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.1216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.6955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.0803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.3031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.9897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4182   -0.1837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2839   -0.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4226    0.5434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289   -3.4893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6513   -4.1069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2689   -3.4845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9152    3.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0395    3.9026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0839    3.0269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
  1 27  1  0  0  0  0
  2 19  2  0  0  0  0
  3 25  2  0  0  0  0
  4 27  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  1  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 29  1  6  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 30  1  1  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 31  1  6  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 21  1  1  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 20  2  0  0  0  0
 16 43  1  0  0  0  0
 17 20  1  0  0  0  0
 17 23  2  0  0  0  0
 18 22  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 24  1  0  0  0  0
 20 26  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 25  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 25  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 28  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11683

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
821

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwQIAAAAAAAGCAAAAAGgAAAAAAD0SAgAACCAAABACIAqDSCAIAAAAgAAAACAFAAEgIABIAAQQCAAAEgAAIgQOIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8R,9S,10R,13S,14S,17R)-17-ethanoyl-6,10,13-trimethyl-3-oxidanylidene-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(8R,9S,10R,13S,14S,17R)-17-acetyl-3-keto-6,10,13-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H32O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h12-13,18-20H,6-11H2,1-5H3/t18-,19+,20+,22-,23+,24+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RQZAXGRLVPAYTJ-GQFGMJRRSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
384.23

> <PUBCHEM_MOLECULAR_FORMULA>
C24H32O4

> <PUBCHEM_MOLECULAR_WEIGHT>
384.516

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)C)C4(C1=CC(=O)CC4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CC(=O)CC4)C

> <PUBCHEM_CACTVS_TPSA>
60.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
384.23

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
14

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  1  6
13  21  5
5  15  5
6  29  6
7  30  5
8  31  6

$$$$
9880
  -OEChem-03101714282D

 58 62  0     1  0  0  0  0  0999 V2000
    9.5272    1.0689    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6907    0.5537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4472   -2.4762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7913    2.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7952   -0.9311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9292   -0.4311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7791   -1.9726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1292    0.5897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0352    1.1036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9292    0.5689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6772   -2.5004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7708   -3.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0352   -0.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1292   -0.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3668    1.2905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8251    2.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6612   -0.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7961    2.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9292   -1.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7952    1.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2593    0.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5792   -1.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6612    0.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5712   -0.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867    2.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2021    3.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7368    0.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5196   -0.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6653   -0.0061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9292   -1.9627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7280    1.5961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9357    1.4189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0994   -3.2381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1594   -3.1176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9784   -3.5989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6416   -1.4448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4398   -1.4356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5183   -0.3458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9201   -1.0356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4421    2.1788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8290    2.7375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9295    2.8382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2080    2.4291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6192   -0.8942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3922   -1.7411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2392   -1.9680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7952    1.6889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9535    0.6357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7200   -0.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5652   -0.4429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1045   -0.6218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7660    2.7572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4596    3.5787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381    3.2722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144   -0.5878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3850   -1.3276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1248   -0.8571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
 16  2  1  6  0  0  0
  2 28  1  0  0  0  0
  3 23  2  0  0  0  0
  4 26  2  0  0  0  0
  5 28  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 20  1  1  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 30  1  6  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 31  1  1  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 22  1  1  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 32  1  6  0  0  0
 11 21  1  0  0  0  0
 11 33  1  1  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 12 34  1  1  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 19  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  2  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 24  2  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 25  1  0  0  0  0
 25 52  1  0  0  0  0
 26 27  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 29  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9880

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
903

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAEAAAAAAAAAAAAGAAAAYAAAAAwQIAABAAAAGCAAAAAGgIAAAAAD0aAgAACCAAABACIAqDSCAIAAAAgAAAACAFAAkgIABIBAAQCAAAEgAAIgQOIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H29ClO4/c1-12(26)24(29-13(2)27)8-6-16-14-10-20(25)19-11-21(28)15-9-18(15)23(19,4)17(14)5-7-22(16,24)3/h10-11,14-18H,5-9H2,1-4H3/t14-,15+,16-,17-,18-,22-,23-,24-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UWFYSQMTEOIJJG-FDTZYFLXSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
416.175

> <PUBCHEM_MOLECULAR_FORMULA>
C24H29ClO4

> <PUBCHEM_MOLECULAR_WEIGHT>
416.942

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)C5CC5C34C)Cl)C)OC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)[C@@H]5C[C@@H]5[C@]34C)Cl)C)OC(=O)C

> <PUBCHEM_CACTVS_TPSA>
60.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
416.175

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  32  6
11  33  5
12  34  5
16  2  6
6  20  5
7  30  6
8  31  5
9  22  5

$$$$
9878
  -OEChem-03101714282D

 56 59  0     1  0  0  0  0  0999 V2000
    5.0182    0.8578    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0319    2.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.5917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465    2.9775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.0917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931    0.0917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.4083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610    0.0917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    1.3964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271    1.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.0917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -0.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -0.4151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9229    0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -1.9775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931    2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1493    1.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163    0.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242    0.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489   -2.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    1.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -0.7535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -0.8276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    2.0667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    2.0667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.7117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -0.7799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -0.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.0302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.3343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.1770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    1.0064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087   -2.2886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    2.0917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.7117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    2.0917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005    0.7347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2087    1.1114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320    0.3196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8361    0.7688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4476    2.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    2.2117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289   -2.9799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6513   -3.5975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2689   -2.9752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.6264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430   -0.0628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8090    1.0086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6281    1.3214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3153    2.1405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
 10  2  1  6  0  0  0
  2 47  1  0  0  0  0
 12  3  1  1  0  0  0
  3 48  1  0  0  0  0
  4 20  2  0  0  0  0
  5 27  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  1  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 28  1  6  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 29  1  1  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 19  1  0  0  0  0
 14 21  1  1  0  0  0
 14 22  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 23  1  6  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 24  2  0  0  0  0
 20 26  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 25  2  0  0  0  0
 22 46  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 27  1  0  0  0  0
 24 52  1  0  0  0  0
 25 27  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9878

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
787

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OQAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGwAACAAAD1SggAICAAAAAgCIAqBSAAIAAAAgAAAICAFAAEgAEBIAAQAAQAAEgAAIAYPIzPDPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6S,8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(6S,8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(6S,8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6S,8S,9R,10S,11S,13S,14S,17R)-17-ethanoyl-9-fluoranyl-6,10,13-trimethyl-11,17-bis(oxidanyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6S,8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H29FO4/c1-12-9-17-15-6-8-21(27,13(2)24)20(15,4)11-18(26)22(17,23)19(3)7-5-14(25)10-16(12)19/h5,7,10,12,15,17-18,26-27H,6,8-9,11H2,1-4H3/t12-,15-,17-,18-,19-,20-,21-,22-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FAOZLTXFLGPHNG-KNAQIMQKSA-N

> <PUBCHEM_XLOGP3>
2

> <PUBCHEM_EXACT_MASS>
376.205

> <PUBCHEM_MOLECULAR_FORMULA>
C22H29FO4

> <PUBCHEM_MOLECULAR_WEIGHT>
376.468

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2C3CCC(C3(CC(C2(C4(C1=CC(=O)C=C4)C)F)O)C)(C(=O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@]2([C@@]4(C1=CC(=O)C=C4)C)F)O)C)(C(=O)C)O

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.205

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  1  6
14  21  5
17  23  6
10  2  6
12  3  5
6  18  5
7  28  6
8  29  5

$$$$
9324
  -OEChem-03101714282D

 57 60  0     1  0  0  0  0  0999 V2000
    5.6489   -3.4869    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0319    1.8387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423    1.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1931    3.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.5824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.4176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.9176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.4176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    0.8871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271    1.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -0.9245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9229    0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3340    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9204    0.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2415    2.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4996    3.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.0074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.2893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.4747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.4971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.5824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0836   -2.2629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.1063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.1216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.6955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.0803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.3031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.9897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4182   -0.1837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2839   -0.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4226    0.5434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9152    3.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0395    3.9026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0839    3.0269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
 10  2  1  6  0  0  0
  2 27  1  0  0  0  0
  3 20  2  0  0  0  0
  4 26  2  0  0  0  0
  5 27  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  1  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 29  1  6  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 30  1  1  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 31  1  6  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 21  1  1  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 22  2  0  0  0  0
 17 43  1  0  0  0  0
 18 22  1  0  0  0  0
 18 24  2  0  0  0  0
 19 23  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 25  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 23 26  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 26  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 27 28  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9324

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
827

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAEAAAAAAAAAAAAAAAAAYAAAAAwQIAAAAAAAGCAAAAAGgIAAAAAD0aAgAACCAAABACIAqDSCAIAAAAgAAAACAFAAkgIABIBAAQCAAAEgAAIgQOIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8R,9S,10R,13S,14S,17R)-6-chloranyl-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-3-keto-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H29ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11-12,16-18H,5-10H2,1-4H3/t16-,17+,18+,21-,22+,23+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QMBJSIBWORFWQT-DFXBJWIESA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
404.175

> <PUBCHEM_MOLECULAR_FORMULA>
C23H29ClO4

> <PUBCHEM_MOLECULAR_WEIGHT>
404.931

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)CCC34C)Cl)C)OC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)CC[C@]34C)Cl)C)OC(=O)C

> <PUBCHEM_CACTVS_TPSA>
60.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
404.175

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  21  5
10  2  6
6  16  5
7  29  6
8  30  5
9  31  6

$$$$
9051
  -OEChem-03101714282D

 51 54  0     1  0  0  0  0  0999 V2000
    7.9821    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.5493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.9507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.4507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    0.8540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -0.9575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9229    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    1.2934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0836   -2.2960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6475   -3.1399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  1  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  6  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 25  1  1  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  1  0  0  0
  7 12  1  0  0  0  0
  7 17  1  1  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  6  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 19  2  0  0  0  0
 14 39  1  0  0  0  0
 15 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 20  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 23  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9051

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
628

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwQIAAAAAAAGCAAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAICAEAAEgIABIAAQAAAAAAgAAIgQMIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9R,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9R,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(8S,9R,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9R,10S,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9R,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4-5,12,16-19H,6-11H2,1-3H3/t16-,17+,18-,19+,20+,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JGMOKGBVKVMRFX-HQZYFCCVSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
312.209

> <PUBCHEM_MOLECULAR_FORMULA>
C21H28O2

> <PUBCHEM_MOLECULAR_WEIGHT>
312.453

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2C=CC4=CC(=O)CCC34C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@H]2C=CC4=CC(=O)CC[C@@]34C)C

> <PUBCHEM_CACTVS_TPSA>
34.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.209

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
21

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  18  6
3  13  5
4  24  6
5  25  5
6  26  5
7  17  5

$$$$
8955
  -OEChem-03101714282D

 55 58  0     1  0  0  0  0  0999 V2000
    2.5357   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.5493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.9507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -0.4507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2868   -0.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    0.8540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.0064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1642    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    0.9502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -3.1399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -3.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -3.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -2.6264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2921    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7709    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0364    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
  1 55  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  1  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  6  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  1  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  1  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 22  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 22  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 23  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8955

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
550

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAAgAEBIAAQAAQAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

> <PUBCHEM_IUPAC_NAME>
1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxidanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ORNBQBCIOKFOEO-QGVNFLHTSA-N

> <PUBCHEM_XLOGP3>
4.2

> <PUBCHEM_EXACT_MASS>
316.24

> <PUBCHEM_MOLECULAR_FORMULA>
C21H32O2

> <PUBCHEM_MOLECULAR_WEIGHT>
316.485

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
316.24

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  5
3  15  5
4  24  6
5  25  5
6  26  6
7  18  5
9  21  5

$$$$
6279
  -OEChem-03101714282D

 62 65  0     1  0  0  0  0  0999 V2000
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    9.7423    1.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1931    3.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.5824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.4176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.9176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.4176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    0.8871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -0.9245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.4869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7430   -1.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3340    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489   -3.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9204    0.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2415    2.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4996    3.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.0074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.4747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.2893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.8436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.4971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087   -2.7979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.5824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.1063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.1216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.6955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.0803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.3031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.9897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289   -3.4893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6513   -4.1069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2689   -3.4845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4182   -0.1837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2839   -0.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4226    0.5434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9152    3.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0395    3.9026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0839    3.0269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
  1 27  1  0  0  0  0
  2 21  2  0  0  0  0
  3 25  2  0  0  0  0
  4 27  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  1  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 29  1  6  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 30  1  1  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  6  0  0  0
  9 15  1  0  0  0  0
  9 21  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  1  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  6  0  0  0
 16 42  1  0  0  0  0
 17 23  2  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 22  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 26  1  0  0  0  0
 22 25  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 25  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 28  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6279

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
767

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAAAAAAD0SAgAACCAAABACIAqDSCAIAAAAgAAAACAFAAEgAABIAAQQCAAAEgAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(6S,8R,9S,10R,13S,14S,17R)-17-ethanoyl-6,10,13-trimethyl-3-oxidanylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-3-keto-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3/t14-,18+,19-,20-,22+,23-,24-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PSGAAPLEWMOORI-PEINSRQWSA-N

> <PUBCHEM_XLOGP3>
4.1

> <PUBCHEM_EXACT_MASS>
386.246

> <PUBCHEM_MOLECULAR_FORMULA>
C24H34O4

> <PUBCHEM_MOLECULAR_WEIGHT>
386.532

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)C)C4(C1=CC(=O)CC4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CC(=O)CC4)C

> <PUBCHEM_CACTVS_TPSA>
60.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.246

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  1  6
10  20  5
16  24  6
5  18  5
6  29  6
7  30  5
8  31  6

$$$$
6238
  -OEChem-03101714282D

 54 57  0     1  0  0  0  0  0999 V2000
    8.0319    1.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465    2.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.6062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.3938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.8938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.3938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    0.9109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -0.9007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1493    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.1888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.4985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.2655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.5209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.5157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.8198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.6062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.2262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.6062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.9390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.9360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.1455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.7193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.1041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4476    2.3225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.2792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.9659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8090    0.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6281    0.8358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3153    1.6549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  1 48  1  0  0  0  0
  2 20  2  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  1  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 26  1  1  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  6  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  1  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 17  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  2  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 23  1  0  0  0  0
 22 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6238

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
635

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAAD0SAgAACAAAAAgCIAqBSAAIAAAAgAAAACAFAAEgAABIAAQAAQAAEgAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,10R,13S,14S,17R)-17-ethanoyl-10,13-dimethyl-17-oxidanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DBPWSSGDRRHUNT-CEGNMAFCSA-N

> <PUBCHEM_XLOGP3>
3.2

> <PUBCHEM_EXACT_MASS>
330.219

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30O3

> <PUBCHEM_MOLECULAR_WEIGHT>
330.468

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.219

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  1  6
4  15  5
5  25  6
6  26  5
7  27  6
9  19  5

$$$$
6166
  -OEChem-03101714282D

 54 57  0     1  0  0  0  0  0999 V2000
    7.9821    2.2787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391    2.6912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.7208    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    0.2792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271   -1.2208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.7208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -1.2277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    0.5839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -2.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -2.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -0.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    1.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.5661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.6402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.2958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    1.0232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.2541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.2541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    0.8618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.1715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.5925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.3348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.8427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -2.1468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.6356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.1939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.2792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.8992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.2792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -3.2661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -3.2630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -0.1969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -0.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -0.2325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.2229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.6063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.2929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.4390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490    1.1210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    1.6533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    2.8190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 23  2  0  0  0  0
  3 24  1  0  0  0  0
  3 54  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  1  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  1  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  6  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  1  0  0  0
  9 14  1  0  0  0  0
  9 20  1  1  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  2  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 21  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 23  1  0  0  0  0
 22 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6166

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
606

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADwSggAICAAAAAgCIAqBSAAIAAAAgAAAACAFAAEgAEBIAAQAAQAAEgAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,10R,13S,14S,17S)-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(8S,9S,10R,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-oxidanylethanoyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,10R,13S,14S,17S)-17-glycoloyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZESRJSPZRDMNHY-YFWFAHHUSA-N

> <PUBCHEM_XLOGP3>
2.9

> <PUBCHEM_EXACT_MASS>
330.219

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30O3

> <PUBCHEM_MOLECULAR_WEIGHT>
330.468

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2C(=O)CO)CCC4=CC(=O)CCC34C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CO)CCC4=CC(=O)CC[C@]34C

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.219

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
20

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
4  25  6
5  16  5
6  26  5
7  27  6
8  19  5
9  20  5

$$$$
5994
  -OEChem-03101714282D

 53 56  0     1  0  0  0  0  0999 V2000
    7.9821    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    0.5493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271   -0.9507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.4507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -0.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    0.8540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    1.2934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.9959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.9928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  6  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  1  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  1  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  6  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  1  0  0  0
  8 13  1  0  0  0  0
  8 19  1  1  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  2  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 20  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5994

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
589

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAQMIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,10R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RJKFOVLPORLFTN-LEKSSAKUSA-N

> <PUBCHEM_XLOGP3>
3.9

> <PUBCHEM_EXACT_MASS>
314.225

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30O2

> <PUBCHEM_MOLECULAR_WEIGHT>
314.469

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C

> <PUBCHEM_CACTVS_TPSA>
34.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.225

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  24  6
4  15  5
5  25  5
6  26  6
7  18  5
8  19  5

$$$$
4048
  -OEChem-03101714282D

 60 63  0     1  0  0  0  0  0999 V2000
    8.0319    1.8387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423    1.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1931    3.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.5824    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3931   -0.4176    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271   -0.9176    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610   -0.4176    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3393    0.8871    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271    1.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -0.9245    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9229    0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3340    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9204    0.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489   -3.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2415    2.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4996    3.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.0074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.2893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.4747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.4971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.5824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0836   -2.2629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.1063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.1216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.6955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.0803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.3031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.9897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4182   -0.1837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2839   -0.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4226    0.5434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289   -3.4893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6513   -4.1069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2689   -3.4845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9152    3.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0395    3.9026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0839    3.0269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 27  1  0  0  0  0
  2 19  2  0  0  0  0
  3 25  2  0  0  0  0
  4 27  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 30  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 31  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 21  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 20  2  0  0  0  0
 16 43  1  0  0  0  0
 17 20  1  0  0  0  0
 17 23  2  0  0  0  0
 18 22  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 24  1  0  0  0  0
 20 26  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 25  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 25  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 28  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4048

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
821

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwQIAAAAAAAGCAAAAAGgAAAAAAD0SAgAACCAAABACIAqDSCAIAAAAgAAAACAFAAEgIABIAAQQCAAAEgAAIgQOIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid (17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl) ester

> <PUBCHEM_IUPAC_NAME>
(17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(17-ethanoyl-6,10,13-trimethyl-3-oxidanylidene-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl) ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid (17-acetyl-3-keto-6,10,13-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H32O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h12-13,18-20H,6-11H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
RQZAXGRLVPAYTJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
384.23

> <PUBCHEM_MOLECULAR_FORMULA>
C24H32O4

> <PUBCHEM_MOLECULAR_WEIGHT>
384.516

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)C)C4(C1=CC(=O)CC4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)C)C4(C1=CC(=O)CC4)C

> <PUBCHEM_CACTVS_TPSA>
60.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
384.23

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
6

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
14

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  21  3
5  15  3
6  29  3
7  30  3
8  31  3
9  19  3

$$$$
4043
  -OEChem-03101714282D

 57 60  0     1  0  0  0  0  0999 V2000
    4.7950    1.5348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    3.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.0348    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3931    1.0348    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271   -0.4652    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610    0.0348    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7510   -0.4720    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271    1.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.0348    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3393    1.3396    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3393   -0.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.0344    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7430   -1.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242    0.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    2.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489   -3.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    2.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4587   -0.5817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0664   -0.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1980    0.3448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    2.0098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    2.0098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.6548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    1.7789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -0.8368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -0.5791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.0871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.3912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.9496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087   -2.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    2.0348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.6548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    2.0348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.5587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.5741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.5232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    1.1480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.5328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718    0.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.5372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.6833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289   -3.0368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6513   -3.6544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2689   -3.0320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    2.1548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    1.8896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    2.6242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    3.1030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 54  1  0  0  0  0
  2 20  2  0  0  0  0
  3 24  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 20  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 15 39  1  0  0  0  0
 16 22  2  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 25  1  0  0  0  0
 21 24  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 24  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4043

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
650

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAEBIAAQAAQAAEgAAIAQOIzPDPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
17-acetyl-11-hydroxy-6,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
17-acetyl-11-hydroxy-6,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
17-acetyl-11-hydroxy-6,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
17-ethanoyl-6,10,13-trimethyl-11-oxidanyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
17-acetyl-11-hydroxy-6,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
GZENKSODFLBBHQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.7

> <PUBCHEM_EXACT_MASS>
344.235

> <PUBCHEM_MOLECULAR_FORMULA>
C22H32O3

> <PUBCHEM_MOLECULAR_WEIGHT>
344.495

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)CC4)C)O)C)C(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)CC4)C)O)C)C(=O)C

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.235

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  1  3
11  20  3
15  23  3
4  12  3
5  17  3
6  13  3
7  10  3
8  19  3

$$$$
3878
  -OEChem-03101714282D

 23 24  0     0  0  0  0  0  0999 V2000
    6.0010    1.1550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.1550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  2  0  0  0  0
  5 12  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 16  1  0  0  0  0
  7 16  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3878

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
242

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzgAAGAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHAIYAAAADAqBHiAxsJZIEACiAyZiZACShC8hFaAdmmAgVpiIaKLBmxGUoABwiAJIyCcQgIAOAAAAIAABAAQAAABAAAIACAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine

> <PUBCHEM_IUPAC_NAME>
6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[2,3-bis(chloranyl)phenyl]-1,2,4-triazine-3,5-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[3-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-5-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)

> <PUBCHEM_IUPAC_INCHIKEY>
PYZRQGJRPPTADH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
255.008

> <PUBCHEM_MOLECULAR_FORMULA>
C9H7Cl2N5

> <PUBCHEM_MOLECULAR_WEIGHT>
256.09

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C(=C1)Cl)Cl)C2=C(N=C(N=N2)N)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C(=C1)Cl)Cl)C2=C(N=C(N=N2)N)N

> <PUBCHEM_CACTVS_TPSA>
90.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
255.008

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
11  14  8
13  15  8
14  15  8
3  6  8
3  9  8
4  12  8
4  16  8
6  16  8
8  10  8
8  11  8
9  12  8

$$$$
2714
  -OEChem-03101714282D

 57 60  0     1  0  0  0  0  0999 V2000
    5.6489   -3.4869    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0319    1.8387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423    1.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1931    3.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.5824    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3931   -0.4176    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271   -0.9176    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610   -0.4176    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3393    0.8871    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271    1.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -0.9245    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9229    0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3340    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9204    0.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2415    2.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4996    3.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.0074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.2893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.4747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.4971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.5824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0836   -2.2629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.1063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.1216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.6955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.0803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.3031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.9897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4182   -0.1837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2839   -0.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4226    0.5434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9152    3.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0395    3.9026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0839    3.0269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 10  1  0  0  0  0
  2 27  1  0  0  0  0
  3 20  2  0  0  0  0
  4 26  2  0  0  0  0
  5 27  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 30  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 31  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 21  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 22  2  0  0  0  0
 17 43  1  0  0  0  0
 18 22  1  0  0  0  0
 18 24  2  0  0  0  0
 19 23  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 25  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 23 26  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 26  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 27 28  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2714

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
827

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAEAAAAAAAAAAAAAAAAAYAAAAAwQIAAAAAAAGCAAAAAGgIAAAAAD0aAgAACCAAABACIAqDSCAIAAAAgAAAACAFAAkgIABIBAAQCAAAEgAAIgQOIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid (17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl) ester

> <PUBCHEM_IUPAC_NAME>
(17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6-chloranyl-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl) ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid (17-acetyl-6-chloro-3-keto-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H29ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11-12,16-18H,5-10H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
QMBJSIBWORFWQT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
404.175

> <PUBCHEM_MOLECULAR_FORMULA>
C23H29ClO4

> <PUBCHEM_MOLECULAR_WEIGHT>
404.931

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)CCC34C)Cl)C)OC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)CCC34C)Cl)C)OC(=O)C

> <PUBCHEM_CACTVS_TPSA>
60.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
404.175

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
6

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  20  3
14  21  3
6  16  3
7  29  3
8  30  3
9  31  3

$$$$
