124202952
  -OEChem-03101714302D

 55 58  0     1  0  0  0  0  0999 V2000
    5.1610    1.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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  2  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
    6.5271    0.7792    0.0000 C   0  0  0  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
    5.6610    0.2792    0.0000 C   0  0  2  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
    7.7351    1.2188    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
    4.4163   -0.2854    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
    4.9249   -0.2958    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    6.2171    1.3161    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    6.8371    1.3161    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    8.9518    0.6801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0785    0.4913    0.0000 H   1  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
    8.3177    1.0068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9472    1.8015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1525    1.4309    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
    5.0005   -0.0778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2087    0.2988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320   -0.4929    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
    4.5410    1.1452    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
 12  1  1  1  0  0  0
  1 51  1  0  0  0  0
  2 21  2  0  0  0  0
  3 24  2  0  0  0  0
  4 25  1  0  0  0  0
  4 55  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 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 14  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 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  1  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 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 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
M  ISO  4  28   2  29   2  30   2  32   2
M  END
> <PUBCHEM_COMPOUND_CID>
124202952

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
638

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAIAAAAgAAAACAFAAEgAEBIAAQAAQAAEgAAIAQOIzPDPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1/i10D2,17D,19D

> <PUBCHEM_IUPAC_INCHIKEY>
OMFXVFTZEKFJBZ-HECNVQIESA-N

> <PUBCHEM_EXACT_MASS>
350.24

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30O4

> <PUBCHEM_MOLECULAR_WEIGHT>
350.491

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H][C@]12[C@@H](CCC3=CC(=O)CC[C@@]31C)[C@@H]4CC[C@@H]([C@]4(C([C@]2([2H])O)([2H])[2H])C)C(=O)CO

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
350.24

> <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>
4

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
20

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  1  5
11  21  5
5  26  6
6  17  5
7  27  5
8  28  6
9  20  5

$$$$
122130839
  -OEChem-03101714302D

 64 68  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
   10.6092   -0.1850    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  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  3  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  2  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    0.7363    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
    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
    4.7390    2.3348    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
    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
    9.7997   -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
    6.0666   -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
    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
    5.3473    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
    5.8345    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
    7.0108    2.5255    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
    9.4525   -1.2858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2453   -1.2032    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
    9.2252   -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
   11.1754   -0.4377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  6  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  1  0  0  0  0
  3 23  1  0  0  0  0
 16  4  1  1  0  0  0
  4 52  1  0  0  0  0
  5 22  2  0  0  0  0
  6 28  1  0  0  0  0
  6 64  1  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 15  1  0  0  0  0
  8 19  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 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  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
 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
 17 20  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 21  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
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  2  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 23 30  1  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 31  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 31  1  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  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
 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>
122130839

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
883

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OQAAAAAAAAAAAAAAAAAAAaIAAAAwYIAAAAASAGDAAAAAGwAACAAAD1SggAICCAAABgCIAqBSAAIAAAAgAAAACAFAAEgREBYAAQQiQAAFoAAOAQPI7PzPgAAAAAAAAADAAAYAADAAAYAADCAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H33FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h9,15-17,19,26,28H,5-8,10-12H2,1-4H3/t15?,16?,17-,19?,21?,22?,23-,24?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
TZFZVQNBXVBQDC-GHPZIPHPSA-N

> <PUBCHEM_XLOGP3>
2.3

> <PUBCHEM_EXACT_MASS>
436.226

> <PUBCHEM_MOLECULAR_FORMULA>
C24H33FO6

> <PUBCHEM_MOLECULAR_WEIGHT>
436.52

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(OC2CC3C4CCC5=CC(=O)CCC5(C4(C(CC3(C2(O1)C(=O)CO)C)O)F)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(OC2CC3C4CCC5=CC(=O)CCC5([C@]4([C@H](CC3(C2(O1)C(=O)CO)C)O)F)C)C

> <PUBCHEM_CACTVS_TPSA>
93.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
436.226

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  1  6
10  33  3
11  22  3
14  36  3
17  25  3
16  4  5
8  19  3
9  32  3

$$$$
118797130
  -OEChem-03101714302D

 55 58  0     1  0  0  0  0  0999 V2000
    4.7950    1.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    2.7301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6070    2.3983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.2694    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3931    0.7306    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271   -0.7694    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610   -0.2694    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7510   -0.7763    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393    1.0353    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610    0.7306    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3393   -0.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4587   -0.8859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0664   -1.0753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1980    0.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.7055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.7055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7396    1.6376    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.3506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.1411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -0.8834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.3913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.6954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.1842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.6453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.7306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.3506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.7306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9572   -2.8744    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.3372   -2.8768    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.2545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.2699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.2189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.8437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.2285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2564   -0.7330    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.5725   -0.1996    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.8506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.9876    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    9.5006    2.7987    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    9.7563    1.5854    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   10.7996    2.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 51  1  0  0  0  0
  2 21  2  0  0  0  0
  3 24  2  0  0  0  0
  4 25  1  0  0  0  0
  4 55  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 26  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 14  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  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 15  1  0  0  0  0
 11 21  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 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 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
M  ISO  8  31   2  42   2  43   2  49   2  50   2  52   2  53   2  54   2
M  END
> <PUBCHEM_COMPOUND_CID>
118797130

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
638

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAIAAAAgAAAACAFAAEgAEBIAAQAAQAAEgAAIAQOIzPDPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/i3D2,7D2,9D,11D2,16D

> <PUBCHEM_IUPAC_INCHIKEY>
OMFXVFTZEKFJBZ-IJIBYSHVSA-N

> <PUBCHEM_XLOGP3>
1.9

> <PUBCHEM_EXACT_MASS>
354.265

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30O4

> <PUBCHEM_MOLECULAR_WEIGHT>
354.516

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C1=C2C(CC3C4CCC(C4(CC(C3C2(CC(C1=O)([2H])[2H])C)O)C)([2H])C(=O)C([2H])([2H])O)([2H])[2H]

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.265

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
8

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  1  3
11  31  3
5  13  3
6  17  3
7  14  3
8  12  3
9  20  3

$$$$
102533749
  -OEChem-03101714302D

 65 68  0     1  0  0  0  0  0999 V2000
    8.7948    0.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9819    2.2787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9389    2.6912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.7598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075   -1.2632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998   -2.7732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3929   -0.7208    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3929    0.2792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5269   -1.2208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6608   -0.7208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7508   -1.2277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5269    0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3391    0.5839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6608    0.2792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3391   -1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5429   -2.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9227   -0.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7428   -2.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3929    1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6449   -2.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8240   -0.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7586   -0.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6498    1.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8761   -1.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8074   -2.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8678   -2.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6283    1.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1357   -2.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -2.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4828   -1.5661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2662   -1.6402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3970   -0.2958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9254    1.2541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1283    1.2541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9516    0.6801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1239   -0.0308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0881   -1.5925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8765   -1.3348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7610   -2.8427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1521   -2.1468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3836   -0.6356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3836    0.1939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0129    1.2792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3929    1.8992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7729    1.2792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2476   -3.2661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0459   -3.2630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2322   -0.1969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4341   -0.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3785   -0.2325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7633    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1386   -0.2229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6716   -0.6063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2645   -1.2929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7948    1.3992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8098   -3.4390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6489    1.1210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2421    1.6533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5456    2.8190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361   -1.7964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7390   -1.7934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8674   -3.2399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6645   -3.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  1  0  0  0
  1 56  1  0  0  0  0
  2 23  2  0  0  0  0
  3 27  1  0  0  0  0
  3 60  1  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
  6 26  2  0  0  0  0
  6 28  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 31  1  6  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 32  1  1  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 33  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 14  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 23  1  1  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 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 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 61  1  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
 29 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102533749

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
789

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAHgAACAAADxzhgAYCCAIAAgCoA6DyDAIAAAAgAAAACAFwABgAEBoAAQAAQAAGgAAIAAOIzPDPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H35NO5/c1-23-9-7-15(25-10-8-21(29)30)11-14(23)3-4-16-17-5-6-18(20(28)13-26)24(17,2)12-19(27)22(16)23/h11,16-19,22,26-27H,3-10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18+,19-,22+,23-,24-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NBJCNWNOQMSWHV-ZOJSULLWSA-N

> <PUBCHEM_XLOGP3>
1.6

> <PUBCHEM_EXACT_MASS>
417.252

> <PUBCHEM_MOLECULAR_FORMULA>
C24H35NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
417.546

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(=NCCC(=O)O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C)O

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

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
417.252

> <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>
8

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  1  5
10  33  6
11  22  5
13  23  5
7  31  6
8  19  5
9  32  5

$$$$
101633814
  -OEChem-03101714302D

 66 68  0     1  0  0  0  0  0999 V2000
   13.8066    4.4902    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.7950   -0.8920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    0.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391    1.0200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.4444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5855    0.4819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4960    3.5397    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.8496    4.0778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -1.3920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931   -2.3920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -2.8920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -2.3920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -2.8989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -1.0873    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610   -1.3920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -2.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -3.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -1.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -3.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -4.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -2.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -1.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500   -0.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -2.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -4.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    0.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2283    2.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2068    2.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5175    3.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -3.2372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -3.3113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -1.9670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256   -0.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285   -0.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018   -0.6479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610   -0.7720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -3.2637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -3.0060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -4.5139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -3.8180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -2.3068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -1.4773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131   -0.3920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.2280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731   -0.3920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -4.9372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -4.9342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -1.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -1.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -1.9037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635   -1.2789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -1.8941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -2.2774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -2.9641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950   -0.2720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -5.1102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490   -0.5502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423   -0.0179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2077    2.7964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    2.2641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2274    1.7633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8206    2.2956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 16  2  1  1  0  0  0
  2 59  1  0  0  0  0
  3 25  2  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 28  2  0  0  0  0
  6 30  2  0  0  0  0
  7 33  1  0  0  0  0
  8 33  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  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 34  1  6  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 35  1  1  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 36  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 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 25  1  1  0  0  0
 15 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 22  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 47  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 27  2  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 26  1  0  0  0  0
 23 52  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
 25 29  1  0  0  0  0
 26 28  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 60  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
 31 32  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
 32 65  1  0  0  0  0
 32 66  1  0  0  0  0
M  CHG  2   1   1   7  -1
M  END
> <PUBCHEM_COMPOUND_CID>
101633814

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
867

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OCAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICCAAABgCIAqDSCAIAAAAgAAAACAFAAEgAEBIAAQQCQAAEgAAIAQPLzPDPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;4-[2-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-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]-4-oxo-butanoate

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;4-[2-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-keto-ethoxy]-4-keto-butyrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H34O7.Na/c1-24-10-9-15(26)11-14(24)3-4-16-17-5-6-18(25(17,2)12-19(27)23(16)24)20(28)13-32-22(31)8-7-21(29)30;/h11,16-19,23,27H,3-10,12-13H2,1-2H3,(H,29,30);/q;+1/p-1/t16-,17-,18+,19-,23+,24-,25-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZVGAMAIUOZXIOQ-YLCFGOIRSA-M

> <PUBCHEM_EXACT_MASS>
468.212

> <PUBCHEM_MOLECULAR_FORMULA>
C25H33NaO7

> <PUBCHEM_MOLECULAR_WEIGHT>
468.522

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)COC(=O)CCC(=O)[O-])C)O.[Na+]

> <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@@H]4C(=O)COC(=O)CCC(=O)[O-])C)O.[Na+]

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
468.212

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
40

> <PUBCHEM_NONSTANDARDBOND>
1  7  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  34  6
11  35  5
12  36  6
13  24  5
15  25  5
16  2  5
9  20  5

$$$$
91752466
  -OEChem-03101714302D

103106  0     1  0  0  0  0  0999 V2000
    6.5232    1.2562    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   10.0210    2.7063    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.7928    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   12.6458    2.3745    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    6.5232    0.2562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7103    1.7558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -3.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6673    2.1682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2552   -1.7438    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1213   -1.2438    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3892   -1.2438    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1213   -0.2438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4792   -1.7506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3892   -0.2438    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2552    0.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0675   -1.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2713   -2.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0675    0.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6511   -0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712   -2.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3733   -3.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213    0.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5524   -1.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4869   -0.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3781    1.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5358   -3.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6045   -1.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3567    1.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5232    2.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5232    1.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5232    1.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3316    3.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0704    3.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9715    2.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608   -3.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674   -1.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6243    2.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4396    3.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8520    1.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7945   -2.0496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1869   -1.8603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9262   -0.9338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3892    0.3762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6538    0.7312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8567    0.7312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8164   -2.1154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6049   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4893   -3.3657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8804   -2.6698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1120   -1.1585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1120   -0.3290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9760   -3.7890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7742   -3.7859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7413    0.7562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213    1.3762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5013    0.7562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9606   -0.7199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1625   -0.7045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1069   -0.7554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4917   -0.1306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669   -0.7458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5382   -3.9619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0712   -1.3983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3772    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9705    1.1304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1432    2.2562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5232    1.8762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9032    1.2562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5232    0.6362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5232    0.6362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1432    1.2562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5232    1.8762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5232    2.8763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9032    2.2562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2631    3.6063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4811    3.2096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8778    2.4277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7789    1.8063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5608    2.2030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1641    2.9850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9210    3.4642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5242    4.2462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423    3.8494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -1.7537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -2.8252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250   -3.3448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487   -4.1926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965   -3.9689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032   -2.2407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6795   -1.3929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317   -1.6166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2454    1.2681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9799    0.7893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4587    1.5238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0463    3.4808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3117    3.9596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8329    3.2251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7522    1.9740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2310    2.7085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4965    3.1874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2  6  1  0  0  0  0
  2 33  1  0  0  0  0
  2 34  1  0  0  0  0
  2 35  1  0  0  0  0
  3  7  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  4  8  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  5 14  1  0  0  0  0
  6 25  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  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 42  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 43  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 44  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 22  1  1  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 15  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 19  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 21  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  2  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  2  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
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 29  1  0  0  0  0
 26 28  1  0  0  0  0
 26 64  1  0  0  0  0
 27 28  2  0  0  0  0
 27 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 75  1  0  0  0  0
 30 76  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
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 33 83  1  0  0  0  0
 33 84  1  0  0  0  0
 33 85  1  0  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 35 80  1  0  0  0  0
 35 81  1  0  0  0  0
 35 82  1  0  0  0  0
 36 86  1  0  0  0  0
 36 87  1  0  0  0  0
 36 88  1  0  0  0  0
 37 89  1  0  0  0  0
 37 90  1  0  0  0  0
 37 91  1  0  0  0  0
 38 92  1  0  0  0  0
 38 93  1  0  0  0  0
 38 94  1  0  0  0  0
 39101  1  0  0  0  0
 39102  1  0  0  0  0
 39103  1  0  0  0  0
 40 98  1  0  0  0  0
 40 99  1  0  0  0  0
 40100  1  0  0  0  0
 41 95  1  0  0  0  0
 41 96  1  0  0  0  0
 41 97  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91752466

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1080

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAwAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGhAAAEAADxSggAJCAAAAAAGAAiBCAAAAAAAgIAAACAAAAAgJBAIAAQAAEAAEgAAIgAOAwPAPgAAAAAAAAADAAAYAADAAAAAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(10R,13S,17Z)-17-[1,2-bis(trimethylsilyloxy)ethylidene]-10,13-dimethyl-3-trimethylsilyloxy-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]oxy-trimethyl-silane

> <PUBCHEM_IUPAC_CAS_NAME>
[(10R,13S,17Z)-17-[1,2-bis(trimethylsilyloxy)ethylidene]-10,13-dimethyl-3-trimethylsilyloxy-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]oxy-trimethylsilane

> <PUBCHEM_IUPAC_NAME>
[(10R,13S,17Z)-17-[1,2-bis(trimethylsilyloxy)ethylidene]-10,13-dimethyl-3-trimethylsilyloxy-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]oxy-trimethylsilane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(10R,13S,17Z)-17-[1,2-bis(trimethylsilyloxy)ethylidene]-10,13-dimethyl-3-trimethylsilyloxy-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]oxy-trimethyl-silane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(10R,13S,17Z)-17-[1,2-bis(trimethylsilyloxy)ethylidene]-10,13-dimethyl-3-trimethylsilyloxy-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]oxy-trimethyl-silane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H62O4Si4/c1-32-20-19-25(35-39(6,7)8)21-24(32)15-16-26-27-17-18-28(30(37-41(12,13)14)23-34-38(3,4)5)33(27,2)22-29(31(26)32)36-40(9,10)11/h19,21,26-27,29,31H,15-18,20,22-23H2,1-14H3/b30-28-/t26?,27?,29?,31?,32-,33-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HLTCGJIZJUCBEY-CXZPTLCRSA-N

> <PUBCHEM_EXACT_MASS>
634.373

> <PUBCHEM_MOLECULAR_FORMULA>
C33H62O4Si4

> <PUBCHEM_MOLECULAR_WEIGHT>
635.195

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CC=C(C=C1CCC3C2C(CC4(C3CCC4=C(CO[Si](C)(C)C)O[Si](C)(C)C)C)O[Si](C)(C)C)O[Si](C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC=C(C=C1CCC3C2C(C[C@]\4(C3CC/C4=C(\CO[Si](C)(C)C)/O[Si](C)(C)C)C)O[Si](C)(C)C)O[Si](C)(C)C

> <PUBCHEM_CACTVS_TPSA>
36.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
634.373

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  16  3
11  14  3
12  22  5
13  24  5
14  5  3
9  17  3

$$$$
91752465
  -OEChem-03101714302D

 89 92  0     1  0  0  0  0  0999 V2000
    6.5270    1.2019    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   12.6497    2.3201    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    6.5270    0.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6712    2.1139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0248    2.6520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.8471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4831   -1.8050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0713    0.0066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0713   -1.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2752   -2.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4750   -2.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3771   -3.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562   -1.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6084   -1.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6000   -2.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    1.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5270    2.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3079   -3.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
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  2  4  1  0  0  0  0
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 37 89  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91752465

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
937

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAwAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAHhAEAEAADxyhgAJCAAAQAAGgAyBiAAQAAAAgAAAACAAwABgAAAIAAQAAAAAEgAAIAAOAwPAPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H52N2O4Si2/c1-28-16-15-21(30-32-3)17-20(28)11-12-22-23-13-14-24(25(31-33-4)19-34-36(5,6)7)29(23,2)18-26(27(22)28)35-37(8,9)10/h17,22-24,26-27H,11-16,18-19H2,1-10H3/b30-21+,31-25+/t22?,23?,24-,26?,27?,28+,29+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FFEVUTYFVPQKAH-GUWQFKPUSA-N

> <PUBCHEM_EXACT_MASS>
548.347

> <PUBCHEM_MOLECULAR_FORMULA>
C29H52N2O4Si2

> <PUBCHEM_MOLECULAR_WEIGHT>
548.915

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(=NOC)C=C1CCC3C2C(CC4(C3CCC4C(=NOC)CO[Si](C)(C)C)C)O[Si](C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC/C(=N\OC)/C=C1CCC3C2C(C[C@]4(C3CC[C@@H]4/C(=N/OC)/CO[Si](C)(C)C)C)O[Si](C)(C)C

> <PUBCHEM_CACTVS_TPSA>
61.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
548.347

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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  17  3
11  19  3
12  14  3
15  24  5
16  25  5
14  3  3
9  20  5

$$$$
91748944
  -OEChem-03101714302D

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    2.8641   -2.6408    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
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    9.1213   -1.0918    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2552   -1.5918    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3892   -1.0918    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    6.4712   -2.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5524   -1.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3781    1.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5358   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6045   -1.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -2.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3567    1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5232    1.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608   -3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674   -1.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6243    2.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4396    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8520    1.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1869   -1.7083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7945   -1.8977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
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  2  6  1  0  0  0  0
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 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
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 37 85  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91748944

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
953

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAwAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGhAAAEAADxSggAJCAAAAAAGIAqBSAAIAAAAgIAAACAFAAAgIBBIAAQAAEAAEgAAIgAOIzPDPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H54O4Si3/c1-29-17-16-22(33-36(6,7)8)18-21(29)12-13-23-24-14-15-25(26(31)20-32-35(3,4)5)30(24,2)19-27(28(23)29)34-37(9,10)11/h16,18,23-25,27-28H,12-15,17,19-20H2,1-11H3/t23?,24?,25-,27+,28?,29+,30+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KGJPQBTYGOCNLA-XXCQPCPFSA-N

> <PUBCHEM_EXACT_MASS>
562.333

> <PUBCHEM_MOLECULAR_FORMULA>
C30H54O4Si3

> <PUBCHEM_MOLECULAR_WEIGHT>
563.013

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CC=C(C=C1CCC3C2C(CC4(C3CCC4C(=O)CO[Si](C)(C)C)C)O[Si](C)(C)C)O[Si](C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC=C(C=C1CCC3C2[C@H](C[C@]4(C3CC[C@@H]4C(=O)CO[Si](C)(C)C)C)O[Si](C)(C)C)O[Si](C)(C)C

> <PUBCHEM_CACTVS_TPSA>
44.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
562.333

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  18  3
11  13  3
14  24  5
15  23  5
8  19  5
9  16  3

$$$$
91746557
  -OEChem-03101714302D

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    7.5270    1.8219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8184    3.8103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9429    3.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8955    2.9822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0501    3.4265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3156    3.9053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8368    3.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7560    1.9196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2349    2.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5003    3.1330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2492    1.2138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9838    0.7349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4626    1.4695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -2.8056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -3.6517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -3.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2  4  1  0  0  0  0
  2 34  1  0  0  0  0
  2 35  1  0  0  0  0
  2 36  1  0  0  0  0
 14  3  1  1  0  0  0
  4 29  1  0  0  0  0
  5  7  1  0  0  0  0
  5 33  1  0  0  0  0
  6  8  1  0  0  0  0
  6 37  1  0  0  0  0
  7 25  2  3  0  0  0
  8 28  2  3  0  0  0
  9 10  1  0  0  0  0
  9 13  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 38  1  6  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 39  1  1  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 40  1  6  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
 15 21  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  1  0  0  0
 16 18  1  0  0  0  0
 16 25  1  1  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 17 45  1  0  0  0  0
 17 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 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
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 29  1  0  0  0  0
 26 28  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 28  1  0  0  0  0
 27 63  1  0  0  0  0
 29 64  1  0  0  0  0
 29 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 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
 34 81  1  0  0  0  0
 34 82  1  0  0  0  0
 34 83  1  0  0  0  0
 35 78  1  0  0  0  0
 35 79  1  0  0  0  0
 35 80  1  0  0  0  0
 36 84  1  0  0  0  0
 36 85  1  0  0  0  0
 36 86  1  0  0  0  0
 37 87  1  0  0  0  0
 37 88  1  0  0  0  0
 37 89  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91746557

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
937

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAwAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAHhAEAEAADxyhgAJCAAAQAAGgAyBiAAQAAAAgAAAACAAwABgAAAIAAQAAAAAEgAAIAAOAwPAPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H52N2O4Si2/c1-28-16-15-21(30-32-3)17-20(28)11-12-22-23-13-14-24(25(31-33-4)19-34-36(5,6)7)29(23,2)18-26(27(22)28)35-37(8,9)10/h17,22-24,26-27H,11-16,18-19H2,1-10H3/t22-,23-,24+,26-,27+,28-,29-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FFEVUTYFVPQKAH-CYAMZMHXSA-N

> <PUBCHEM_EXACT_MASS>
548.347

> <PUBCHEM_MOLECULAR_FORMULA>
C29H52N2O4Si2

> <PUBCHEM_MOLECULAR_WEIGHT>
548.915

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(=NOC)C=C1CCC3C2C(CC4(C3CCC4C(=NOC)CO[Si](C)(C)C)C)O[Si](C)(C)C

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

> <PUBCHEM_CACTVS_TPSA>
61.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
548.347

> <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>
2

> <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  39  5
12  40  6
15  24  5
16  25  5
14  3  5
7  25  1
8  28  1
9  20  5

$$$$
91740224
  -OEChem-03101714302D

 56 59  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
    3.8966    0.6060    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  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
    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
    5.3685   -0.0131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9753    0.6803    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
    3.9014    1.2259    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
 10  1  1  1  0  0  0
  1 49  1  0  0  0  0
  2 21  1  0  0  0  0
  2 55  1  0  0  0  0
  3 22  2  0  0  0  0
  4 26  1  0  0  0  0
  4 56  1  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
  9 29  1  6  0  0  0
 10 15  1  0  0  0  0
 10 22  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
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 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 19  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
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  2  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 23  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
 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 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>
91740224

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
669

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAAD0SggAICAAAAAgCIAqBSAAIAAAAgAAAACAFAAEgAEBIAAQAAQAAFwAAIAQOIzPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30O5/c1-19-7-5-17-15(16(19)6-9-21(19,26)18(25)11-22)3-2-13-10-14(24)4-8-20(13,17)12-23/h10,15-17,22-23,26H,2-9,11-12H2,1H3/t15-,16-,17-,19-,20+,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JEHPZILSNSOOQZ-MVCQNYRTSA-N

> <PUBCHEM_XLOGP3>
1.3

> <PUBCHEM_EXACT_MASS>
362.209

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30O5

> <PUBCHEM_MOLECULAR_WEIGHT>
362.466

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)CCC34CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C(=O)CO)O)CCC4=CC(=O)CC[C@]34CO

> <PUBCHEM_CACTVS_TPSA>
94.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
362.209

> <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  1  5
11  21  5
6  17  5
7  27  6
8  28  5
9  29  6

$$$$
91724262
  -OEChem-03101714302D

 71 74  0     1  0  0  0  0  0999 V2000
    7.3911    0.2647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8889    2.7148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5353    2.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2246    1.2262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -3.2876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9892   -1.2353    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    7.3549   -0.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2461    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4724   -1.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641   -2.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5783    1.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5138    2.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -3.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8244    3.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0548   -1.8518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6625   -2.0411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7941   -0.9253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5217    0.7397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7247    0.7397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4980    0.5088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572    0.3847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6844   -2.1069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4728   -1.8492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9799   -1.1500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9799   -0.3206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3573   -3.3572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7484   -2.6613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6092    0.7647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    1.3847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3692    0.7647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8439   -3.7805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6422   -3.7774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8285   -0.7114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304   -0.6960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9748   -0.7469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3596   -0.1222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7349   -0.7374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2679   -1.1207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608   -1.8074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3911    0.8847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4061   -3.9534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0313    2.0563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1957    1.2764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    3.1763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5343    1.7633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1276    2.2956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637   -3.7543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608   -3.7574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4138    3.1408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0170    3.9228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2351    3.5261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -2.2419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.4655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -3.3133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 57  1  0  0  0  0
  2 27  1  0  0  0  0
  2 61  1  0  0  0  0
  3  5  1  0  0  0  0
  3 28  1  0  0  0  0
  4  6  1  0  0  0  0
  4 29  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 12  1  0  0  0  0
  7 13  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 32  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 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  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 20  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
 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 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 30  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 29 31  1  0  0  0  0
 29 64  1  0  0  0  0
 29 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 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>
91724262

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
763

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAHgAECAAADxyhgAICAAAQAgCgAyBiAAQAAAAgAAAACAAwABgAEAIAAQAAQAAEgAAIAAOAwPAPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME>
(3E)-17-[(Z)-N-ethoxy-C-(hydroxymethyl)carbonimidoyl]-3-ethoxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-ol

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H40N2O4/c1-5-30-26-17-11-12-24(3)16(13-17)7-8-18-19-9-10-20(21(15-28)27-31-6-2)25(19,4)14-22(29)23(18)24/h13,18-20,22-23,28-29H,5-12,14-15H2,1-4H3/b26-17+,27-21+

> <PUBCHEM_IUPAC_INCHIKEY>
FDDJMLCQVAFATE-WZGXYAEVSA-N

> <PUBCHEM_XLOGP3>
3.8

> <PUBCHEM_EXACT_MASS>
432.299

> <PUBCHEM_MOLECULAR_FORMULA>
C25H40N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
432.605

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCON=C1CCC2(C3C(CCC2=C1)C4CCC(C4(CC3O)C)C(=NOCC)CO)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCO/N=C/1\CCC2(C3C(CCC2=C1)C4CCC(C4(CC3O)C)/C(=N/OCC)/CO)C

> <PUBCHEM_CACTVS_TPSA>
83.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
432.299

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
7

> <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>
8

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  1  3
10  14  3
11  22  3
12  23  3
7  18  3
8  15  3
9  17  3

$$$$
91721260
  -OEChem-03101714302D

 65 68  0     1  0  0  0  0  0999 V2000
    6.5270    0.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6712    2.1139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0248    2.6520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.8471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7142    1.7014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251   -0.2981    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1251   -1.2981    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2591   -1.7981    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3931   -1.2981    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4831   -1.8050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2591    0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0713    0.0066    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3931   -0.2981    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0713   -1.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6550   -0.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2752   -2.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750   -2.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3771   -3.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562   -1.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908   -0.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3820    0.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -1.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396   -3.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -2.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    1.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3570    3.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1907   -1.9146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7984   -2.1040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9300   -0.9881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6576    0.6768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8606    0.6768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6339    0.4460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8561   -0.6081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203   -2.1697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6087   -1.9121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158   -1.2128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158   -0.3834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4932   -3.4200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8843   -2.7241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7451    0.7019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    1.3219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5051    0.7019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9798   -3.8433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7781   -3.8403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9644   -0.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663   -0.7588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108   -0.8098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956   -0.1850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708   -0.8002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038   -1.1835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967   -1.8702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5270    0.8219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420   -4.0163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3811    0.5437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9743    1.0760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2778    2.2417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8184    3.8103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9429    3.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8955    2.9822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -2.8056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -3.6517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -3.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 55  1  0  0  0  0
  2 27  1  0  0  0  0
  2 59  1  0  0  0  0
  3  5  1  0  0  0  0
  3 28  1  0  0  0  0
  4  6  1  0  0  0  0
  4 29  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 12  1  0  0  0  0
  7 13  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 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 32  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 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 23  1  0  0  0  0
 13 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 53  1  0  0  0  0
 24 54  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
 28 60  1  0  0  0  0
 28 61  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
M  END
> <PUBCHEM_COMPOUND_CID>
91721260

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
732

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAHgAECAAADxyhgAICAAAQAgCgAyBiAAQAAAAgAAAACAAwABgAEAIAAQAAQAAEgAAIAAOAwPAPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H36N2O4/c1-22-10-9-15(24-28-3)11-14(22)5-6-16-17-7-8-18(19(13-26)25-29-4)23(17,2)12-20(27)21(16)22/h11,16-18,20-21,26-27H,5-10,12-13H2,1-4H3/b24-15+,25-19+

> <PUBCHEM_IUPAC_INCHIKEY>
UTBIIACPRBYTTF-QJKQFKROSA-N

> <PUBCHEM_XLOGP3>
3.1

> <PUBCHEM_EXACT_MASS>
404.268

> <PUBCHEM_MOLECULAR_FORMULA>
C23H36N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
404.551

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(=NOC)C=C1CCC3C2C(CC4(C3CCC4C(=NOC)CO)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CC/C(=N\OC)/C=C1CCC3C2C(CC4(C3CCC4/C(=N/OC)/CO)C)O

> <PUBCHEM_CACTVS_TPSA>
83.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
404.268

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
7

> <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>
8

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  1  3
10  14  3
11  22  3
13  23  3
7  18  3
8  15  3
9  17  3

$$$$
91710360
  -OEChem-03101714302D

 71 74  0     1  0  0  0  0  0999 V2000
    4.4290    1.6802    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4290   -0.0518    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1969    1.8142    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5630    2.1802    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5630    0.4482    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1788    2.0723    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2778    2.6936    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8496    4.2840    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4895    3.0228    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5884    3.6441    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950   -0.6858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    0.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391    1.2262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5855    0.6881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3931   -2.1858    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271   -2.6858    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610   -2.1858    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    6.5271   -0.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.8811    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610   -1.1858    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    6.5431   -3.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -1.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -3.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -4.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -2.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -1.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    0.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -2.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -4.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    0.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    0.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9290    0.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0630    1.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    1.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2283    2.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5390    3.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4587   -2.8023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0664   -2.9916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1980   -1.8758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256   -0.2109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285   -0.2109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610   -0.5658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018   -0.4417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -3.0574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -2.7998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -4.3077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -3.6118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -2.1005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -1.2711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131   -0.1858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.4342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731   -0.1858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -4.7310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -4.7280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -1.6619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -1.6465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -1.6975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635   -1.0727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -1.6879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -2.0712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -2.7579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -4.9040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490   -0.3440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    0.1883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 39  1  0  0  0  0
  2 39  1  0  0  0  0
  3 40  1  0  0  0  0
  4 40  1  0  0  0  0
  5 40  1  0  0  0  0
  6 42  1  0  0  0  0
  7 42  1  0  0  0  0
  8 43  1  0  0  0  0
  9 43  1  0  0  0  0
 10 43  1  0  0  0  0
 11 24  1  0  0  0  0
 11 38  1  0  0  0  0
 12 33  2  0  0  0  0
 13 37  1  0  0  0  0
 13 41  1  0  0  0  0
 14 36  2  0  0  0  0
 15 38  2  0  0  0  0
 16 41  2  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 20 46  1  0  0  0  0
 21 29  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  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 27  1  0  0  0  0
 23 33  1  0  0  0  0
 23 50  1  0  0  0  0
 24 49  1  0  0  0  0
 25 27  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 30  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  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
 29 30  1  0  0  0  0
 29 35  2  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 31 34  1  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
 32 66  1  0  0  0  0
 33 37  1  0  0  0  0
 34 36  1  0  0  0  0
 34 67  1  0  0  0  0
 34 68  1  0  0  0  0
 35 36  1  0  0  0  0
 35 69  1  0  0  0  0
 37 70  1  0  0  0  0
 37 71  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91710360

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1220

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
16

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OcAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGwAAAAAADxSggBICCAAABACIAqDSCAIAAAAgAAAACAFAAEgAABIAAQQCAAAEgAAIAQOIzPDPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-[10,13-dimethyl-3-oxidanylidene-11-[2,2,3,3,3-pentakis(fluoranyl)propanoyloxy]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] 2,2,3,3,3-pentakis(fluoranyl)propanoate

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H28F10O6/c1-22-8-7-13(38)9-12(22)3-4-14-15-5-6-16(17(39)11-42-20(40)24(28,29)26(32,33)34)23(15,2)10-18(19(14)22)43-21(41)25(30,31)27(35,36)37/h9,14-16,18-19H,3-8,10-11H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
NCDGBEXLHJZLSR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
6.7

> <PUBCHEM_EXACT_MASS>
638.173

> <PUBCHEM_MOLECULAR_FORMULA>
C27H28F10O6

> <PUBCHEM_MOLECULAR_WEIGHT>
638.499

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)COC(=O)C(C(F)(F)F)(F)F)C)OC(=O)C(C(F)(F)F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)COC(=O)C(C(F)(F)F)(F)F)C)OC(=O)C(C(F)(F)F)(F)F

> <PUBCHEM_CACTVS_TPSA>
86.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
638.173

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <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>
24  11  3
17  28  3
18  25  3
19  26  3
20  24  3
21  32  3
23  33  3

$$$$
91696887
  -OEChem-03101714302D

 79 82  0     1  0  0  0  0  0999 V2000
    4.7950    1.2507    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    2.3689    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    0.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    1.7503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391    2.1627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.2493    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3931   -1.2493    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271   -1.7493    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610   -1.2493    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271    0.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610   -0.2493    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7510   -1.7561    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3393    0.0555    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3393   -1.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -2.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -3.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -1.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -0.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    2.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7950    1.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7950    1.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8961    2.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7114    3.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1239    1.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4587   -1.8658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0664   -2.0551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1980   -0.9393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    0.7257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    0.7257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.3707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    0.4948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -2.1209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.8632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -3.3712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -2.6753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -1.1640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    0.7507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.3707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    0.7507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -3.7945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -3.7914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -0.7254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -0.7100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -0.7609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635   -0.1362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.7514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -1.1347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.8214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.9674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490    0.5925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    1.1248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4150    2.2507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    2.8707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1750    2.2507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7950    1.8707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1750    1.2507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7950    0.6307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7950    0.6307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4150    1.2507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7950    1.8707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0240    1.9685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5028    2.7030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7683    3.1818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3181    3.4753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5836    3.9541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1047    3.2196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5172    1.2626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2517    0.7838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7305    1.5183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  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
  2  5  1  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3 12  1  0  0  0  0
  4 23  2  0  0  0  0
  5 27  1  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 14  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 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  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
 13 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  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 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 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  2  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
 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
 33 77  1  0  0  0  0
 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91696887

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
838

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAwAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGhAAAEAADxSggAJCAAAAAAGIAqBSAAIAAAAgAAAACAFAAEgAABIAAQAAAAAEgAAIAQOIzPDPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O4Si2/c1-26-14-13-19(28)15-18(26)9-10-20-21-11-12-22(23(29)17-30-32(3,4)5)27(21,2)16-24(25(20)26)31-33(6,7)8/h15,20-22,24-25H,9-14,16-17H2,1-8H3

> <PUBCHEM_IUPAC_INCHIKEY>
GCLMSBAIDKDJJQ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
490.293

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O4Si2

> <PUBCHEM_MOLECULAR_WEIGHT>
490.831

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO[Si](C)(C)C)C)O[Si](C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO[Si](C)(C)C)C)O[Si](C)(C)C

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
490.293

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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  12  3
13  22  3
14  23  3
12  3  3
7  18  3
8  15  3
9  16  3

$$$$
91696496
  -OEChem-03101714302D

 89 92  0     1  0  0  0  0  0999 V2000
    6.5270    1.2019    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   12.6497    2.3201    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    6.5270    0.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6712    2.1139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0248    2.6520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.8471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7142    1.7014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251   -0.2981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1251   -1.2981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2591   -1.7981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -1.2981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2591    0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.2981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4831   -1.8050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0713    0.0066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0713   -1.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6550   -0.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2752   -2.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750   -2.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3771   -3.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562   -1.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908   -0.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3820    0.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -1.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396   -3.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -2.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    1.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5270    2.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5270    1.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5270    1.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3570    3.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6282    2.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4435    3.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8559    1.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2151   -2.1433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9985   -2.2174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292   -0.8731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6576    0.6768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8606    0.6768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8561   -0.6081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6339    0.4460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203   -2.1697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6087   -1.9121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158   -1.2128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158   -0.3834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4932   -3.4200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8843   -2.7241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7451    0.7019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    1.3219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5051    0.7019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9798   -3.8433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7781   -3.8403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9644   -0.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663   -0.7588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108   -0.8098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956   -0.1850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708   -0.8002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038   -1.1835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967   -1.8702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420   -4.0163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3811    0.5437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9743    1.0760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470    2.2019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5270    2.8219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9070    2.2019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5270    1.8219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9070    1.2019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5270    0.5819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5270    0.5819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1470    1.2019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5270    1.8219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8184    3.8103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9429    3.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8955    2.9822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2492    1.2138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9838    0.7349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4626    1.4695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0501    3.4265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3156    3.9053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8368    3.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7560    1.9196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2349    2.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5003    3.1330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -2.8056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -3.6517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -3.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2  4  1  0  0  0  0
  2 34  1  0  0  0  0
  2 35  1  0  0  0  0
  2 36  1  0  0  0  0
 14  3  1  1  0  0  0
  4 29  1  0  0  0  0
  5  7  1  0  0  0  0
  5 33  1  0  0  0  0
  6  8  1  0  0  0  0
  6 37  1  0  0  0  0
  7 25  2  0  0  0  0
  8 28  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  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 38  1  6  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 39  1  1  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 40  1  6  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
 15 21  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  1  0  0  0
 16 18  1  0  0  0  0
 16 25  1  1  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 17 45  1  0  0  0  0
 17 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 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
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 29  1  0  0  0  0
 26 28  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 28  1  0  0  0  0
 27 63  1  0  0  0  0
 29 64  1  0  0  0  0
 29 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 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
 34 84  1  0  0  0  0
 34 85  1  0  0  0  0
 34 86  1  0  0  0  0
 35 81  1  0  0  0  0
 35 82  1  0  0  0  0
 35 83  1  0  0  0  0
 36 78  1  0  0  0  0
 36 79  1  0  0  0  0
 36 80  1  0  0  0  0
 37 87  1  0  0  0  0
 37 88  1  0  0  0  0
 37 89  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91696496

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
937

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAwAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAHhAEAEAADxyhgAJCAAAQAAGgAyBiAAQAAAAgAAAACAAwABgAAAIAAQAAAAAEgAAIAAOAwPAPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H52N2O4Si2/c1-28-16-15-21(30-32-3)17-20(28)11-12-22-23-13-14-24(25(31-33-4)19-34-36(5,6)7)29(23,2)18-26(27(22)28)35-37(8,9)10/h17,22-24,26-27H,11-16,18-19H2,1-10H3/b30-21+,31-25+/t22-,23-,24+,26-,27+,28-,29-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FFEVUTYFVPQKAH-FYMNWUHYSA-N

> <PUBCHEM_EXACT_MASS>
548.347

> <PUBCHEM_MOLECULAR_FORMULA>
C29H52N2O4Si2

> <PUBCHEM_MOLECULAR_WEIGHT>
548.915

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(=NOC)C=C1CCC3C2C(CC4(C3CCC4C(=NOC)CO[Si](C)(C)C)C)O[Si](C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC/C(=N\OC)/C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4/C(=N/OC)/CO[Si](C)(C)C)C)O[Si](C)(C)C

> <PUBCHEM_CACTVS_TPSA>
61.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
548.347

> <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>
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  39  5
12  40  6
15  24  5
16  25  5
14  3  5
9  20  5

$$$$
91692100
  -OEChem-03101714302D

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    5.6610   -0.3938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.7510   -0.9007    0.0000 C   0  0  2  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   -0.8938    0.0000 C   0  0  0  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
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    7.3931    1.6062    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
    5.6451   -2.4631    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
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    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
    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
    5.2478   -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
    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
    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
    8.4476    2.3225    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
    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
 11  1  1  1  0  0  0
  1 53  1  0  0  0  0
 14  2  1  1  0  0  0
  2 54  1  0  0  0  0
  3 23  2  0  0  0  0
  4 26  2  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 28  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  1  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 30  1  6  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  0  0  0  0
 10 22  1  1  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 21  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 21  1  0  0  0  0
 18 25  2  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 24  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
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  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 52  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 29  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
M  END
> <PUBCHEM_COMPOUND_CID>
91692100

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
853

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwQIAAAAAAAECAAAAAGgAACAAAD1SggAICCAAABgCIAqDSCAIAAAAgAAAACAFAAEgAEBIAAQQCQAAFwAAIAQPIzPDPgAAAAAAAAAAAAAAAACAAAAAADAAAAA==

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-[(9S,10R,11S,13S,17S)-10,13-dimethyl-11,17-bis(oxidanyl)-3-oxidanylidene-2,6,7,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] ethanoate

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,18,20,26,28H,4-9,11-12H2,1-3H3/t18-,20+,21-,22-,23+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BMHHKHYXYSNSQS-JELQSWKKSA-N

> <PUBCHEM_XLOGP3_AA>
0.4

> <PUBCHEM_EXACT_MASS>
402.204

> <PUBCHEM_MOLECULAR_FORMULA>
C23H30O6

> <PUBCHEM_MOLECULAR_WEIGHT>
402.487

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OCC(=O)C1(CCC2=C3CCC4=CC(=O)CCC4(C3C(CC21C)O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OCC(=O)[C@@]1(CCC2=C3CCC4=CC(=O)CC[C@@]4([C@H]3[C@H](C[C@@]21C)O)C)O

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.204

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  1  5
10  22  5
14  2  5
7  19  5
8  30  6

$$$$
91667940
  -OEChem-03101714302D

 68 72  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
   10.6092   -0.1850    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
   11.6261   -1.5871    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
    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
    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
    9.7997   -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
   11.5224   -0.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3319   -0.0054    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
    9.4525   -1.2858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2453   -1.2032    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
    9.2252   -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
   12.6959   -0.5073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8338    0.3586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9679    0.4965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 22  1  0  0  0  0
  2 13  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  2  0  0  0  0
  4 27  1  0  0  0  0
  4 31  1  0  0  0  0
  5 30  2  0  0  0  0
  6 31  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  1  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 33  1  6  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 34  1  1  0  0  0
 10 13  1  0  0  0  0
 10 21  1  1  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 35  1  6  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  1  0  0  0
 14 15  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 19  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  1  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 20  1  0  0  0  0
 19 26  2  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 22 29  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 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 30  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 30  1  0  0  0  0
 26 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  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
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 31 32  1  0  0  0  0
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91667940

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
904

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAaIAAAAwYIAAAAASAGDAAAAAGgAAAAAAD1SggAICCAAABACIAqDSCAIAAAAgAAAACAFAAEgRABYAAQQiAAAFoAAOAQPI6PyPgAAAAAAAAACAAAQAACAAAYAADCAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H36O6/c1-15(27)30-14-21(29)26-22(31-23(2,3)32-26)13-20-18-7-6-16-12-17(28)8-10-24(16,4)19(18)9-11-25(20,26)5/h12,18-20,22H,6-11,13-14H2,1-5H3/t18-,19+,20+,22-,24+,25+,26-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UJUXTIHDKDJBLG-IMNLCBETSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
444.251

> <PUBCHEM_MOLECULAR_FORMULA>
C26H36O6

> <PUBCHEM_MOLECULAR_WEIGHT>
444.568

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OCC(=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>
78.9

> <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>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  21  5
11  35  6
13  38  5
16  24  5
7  18  5
8  33  6
9  34  5

$$$$
90478911
  -OEChem-03101714302D

 67 71  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
    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
   10.6092   -0.1850    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
    5.6079    0.7155    0.0000 C   0  0  2  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
    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  2  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   -0.3054    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
    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
    3.2704    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
    7.0108    2.5255    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
    9.4525   -1.2858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2453   -1.2032    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
   11.1754   -0.4377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 23  1  0  0  0  0
  2 13  1  0  0  0  0
  2 23  1  0  0  0  0
 15  3  1  1  0  0  0
  3 52  1  0  0  0  0
  4 22  2  0  0  0  0
  5 28  1  0  0  0  0
  5 67  1  0  0  0  0
  6 31  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  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 12  1  0  0  0  0
  8 32  1  6  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 33  1  1  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 34  1  6  0  0  0
 11 13  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  1  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 40  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 24  1  1  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
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  6  0  0  0
 19 46  1  0  0  0  0
 20 26  2  0  0  0  0
 21 25  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 23 30  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 31  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 31  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 59  1  0  0  0  0
 28 60  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
 30 64  1  0  0  0  0
 30 65  1  0  0  0  0
 30 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
90478911

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
862

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAaIAAAAwYIAAAAASAGDAAAAAGgAACAAAD1SggAICCAAABgCIAqBSAAIAAAAgAAAACAFAAEgREBYAAQQiQAAFoAAOAQPI7PzPgAAAAAAAAADAAAYAADAAAYAADCAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H36O6/c1-13-8-15-17-10-20-25(19(29)12-26,31-22(2,3)30-20)24(17,5)11-18(28)21(15)23(4)7-6-14(27)9-16(13)23/h9,13,15,17-18,20-21,26,28H,6-8,10-12H2,1-5H3/t13-,15-,17-,18-,20+,21+,23-,24-,25+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UCJFIFPQALSXQY-VEBXWIAYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
432.251

> <PUBCHEM_MOLECULAR_FORMULA>
C25H36O6

> <PUBCHEM_MOLECULAR_WEIGHT>
432.557

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2C3CC4C(C3(CC(C2C5(C1=CC(=O)CC5)C)O)C)(OC(O4)(C)C)C(=O)CO

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

> <PUBCHEM_CACTVS_TPSA>
93.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
432.251

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  34  6
11  22  5
13  37  5
16  24  5
19  27  6
15  3  5
7  18  5
8  32  6
9  33  5

$$$$
71748943
  -OEChem-03101714302D

 57 60  0     1  0  0  0  0  0999 V2000
    8.0319    2.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489   -2.8236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465    3.1315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8722    2.3149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.2457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931    0.2457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.2543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610    0.2457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    1.5504    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -0.2612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.2457    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3393   -0.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -1.8236    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8242    0.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163    0.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1493    2.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -1.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    1.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -0.5995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -0.6736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9249    0.6707    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    6.0521    2.1442    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    6.7391    2.3283    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.6610    2.0957    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -0.6260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -0.3683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.3310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    1.1604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -1.8762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.1803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    2.2457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.8657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    2.2457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087   -2.1346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.7696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005    0.8887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2087    1.2654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320    0.4736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4476    2.9620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718    0.3603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.3264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    2.3657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.4725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1871   -3.1315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7146    1.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5074    1.2970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4382    2.0617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
  1 49  1  0  0  0  0
  2 14  1  0  0  0  0
  2 52  1  0  0  0  0
 20  3  1  6  0  0  0
  3 54  1  0  0  0  0
  4 23  2  0  0  0  0
  5 26  2  0  0  0  0
  6 27  1  0  0  0  0
  6 57  1  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 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 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  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 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 20  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
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  2  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 55  1  0  0  0  0
 27 56  1  0  0  0  0
M  ISO  4  30   2  31   2  32   2  33   2
M  END
> <PUBCHEM_COMPOUND_CID>
71748943

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
716

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAAD1SggAICAAAAAgCIAqBSAAIAAAAgAAAACAFAAEgAFBIAAQAAUAAFgAAIEQPI7PTPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h7,12-13,15-16,18,22,24-25,27H,3-6,8-10H2,1-2H3/t12-,13-,15-,16?,18+,19-,20-,21-/m0/s1/i9D2,16D,18D

> <PUBCHEM_IUPAC_INCHIKEY>
GNFTWPCIRXSCQF-ALFSFULHSA-N

> <PUBCHEM_XLOGP3>
0.3

> <PUBCHEM_EXACT_MASS>
382.229

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30O6

> <PUBCHEM_MOLECULAR_WEIGHT>
382.489

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(=O)C=C1C(CC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H][C@]12[C@@H](C[C@@H](C3=CC(=O)CC[C@@]31C)O)[C@@H]4CC[C@@]([C@]4(C(C2([2H])O)([2H])[2H])C)(C(=O)CO)O

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
382.229

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
4

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  1  6
10  30  6
12  22  5
14  33  3
20  3  6
7  18  5
8  28  6
9  29  5

$$$$
71463898
  -OEChem-03101714302D

 64 68  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
   10.6092   -0.1850    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  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
    7.6718   -1.8594    0.0000 C   0  0  3  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  2  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
    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
    4.7390    2.3348    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
    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
    9.7997   -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
    6.0666   -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
    7.4204   -2.4261    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
    5.3473    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
    5.8345    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
    7.0108    2.5255    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
    9.4525   -1.2858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2453   -1.2032    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
    9.2252   -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
   11.1754   -0.4377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  1  0  0  0  0
  3 23  1  0  0  0  0
 16  4  1  1  0  0  0
  4 52  1  0  0  0  0
  5 22  2  0  0  0  0
  6 28  1  0  0  0  0
  6 64  1  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 15  1  0  0  0  0
  8 19  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 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 33  1  1  0  0  0
 11 14  1  0  0  0  0
 11 22  1  1  0  0  0
 12 16  1  0  0  0  0
 12 17  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
 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
 17 20  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  1  0  0  0
 18 21  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
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  2  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 23 30  1  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 31  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 31  1  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  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
 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>
71463898

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
883

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OQAAAAAAAAAAAAAAAAAAAaIAAAAwYIAAAAASAGDAAAAAGwAACAAAD1SggAICCAAABgCIAqBSAAIAAAAgAAAACAFAAEgREBYAAQQiQAAFoAAOAQPI7PzPgAAAAAAAAADAAAYAADAAAYAADCAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H33FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h9,15-17,19,26,28H,5-8,10-12H2,1-4H3/t15-,16-,17-,19?,21-,22-,23?,24+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
TZFZVQNBXVBQDC-AVGOGWQKSA-N

> <PUBCHEM_XLOGP3>
2.3

> <PUBCHEM_EXACT_MASS>
436.226

> <PUBCHEM_MOLECULAR_FORMULA>
C24H33FO6

> <PUBCHEM_MOLECULAR_WEIGHT>
436.52

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(OC2CC3C4CCC5=CC(=O)CCC5(C4(C(CC3(C2(O1)C(=O)CO)C)O)F)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CCC(=O)C=C1CC[C@@H]3C2([C@H](C[C@]4([C@H]3CC5[C@]4(OC(O5)(C)C)C(=O)CO)C)O)F

> <PUBCHEM_CACTVS_TPSA>
93.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
436.226

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
12  1  3
10  33  5
11  22  5
14  13  3
17  25  5
16  4  5
8  19  5
9  32  6

$$$$
71316792
  -OEChem-03101714302D

 56 59  0     1  0  0  0  0  0999 V2000
    5.6489   -3.3046    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.2647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    2.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391    3.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.7647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.2353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.7353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.2353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    1.0694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -0.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271    1.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.2647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610    0.7647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7510   -0.7421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5431   -1.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.3046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7430   -1.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    2.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9229    0.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    2.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.0805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.1897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    1.5088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.1069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -0.8493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.7396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.7396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2046   -0.2876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.3847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.3572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.6613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.7647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.3847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.7647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087   -2.6156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5429    0.2647    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    9.9229   -0.3553    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    9.9229    0.8847    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.2530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.8778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.2626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8361    0.4418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.8847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.9535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490    1.6065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    2.1388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430   -0.3898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    3.3046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  6  0  0  0
 14  2  1  1  0  0  0
  2 51  1  0  0  0  0
  3 20  2  0  0  0  0
  4 25  1  0  0  0  0
  4 56  1  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 12  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 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 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 30  1  6  0  0  0
 10 13  1  0  0  0  0
 10 20  1  1  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 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 21  1  1  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 19  1  0  0  0  0
 15 22  1  1  0  0  0
 15 23  1  0  0  0  0
 16 18  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
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  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 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 26  2  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
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 27  1  0  0  0  0
 26 55  1  0  0  0  0
M  ISO  3  44   2  45   2  46   2
M  END
> <PUBCHEM_COMPOUND_CID>
71316792

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
743

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OQAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGwAACAAADxSggAICAAAAAgCIAqBSAAIAAAAgAAAICAFAAEgAEBIAAQAAQAAEgAAIAYOIzPDPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6S,8S,9S,10R,11S,13S,14S,16S,17S)-6-fluoro-17-glycoloyl-11-hydroxy-10,13-dimethyl-16-(trideuteriomethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H29FO4/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-21(15,2)20(13)17(26)9-22(14,3)19(11)18(27)10-24/h4-5,7,11,13-14,16-17,19-20,24,26H,6,8-10H2,1-3H3/t11-,13-,14-,16-,17-,19+,20+,21-,22-/m0/s1/i1D3

> <PUBCHEM_IUPAC_INCHIKEY>
GAKMQHDJQHZUTJ-FBLOEGQQSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
379.224

> <PUBCHEM_MOLECULAR_FORMULA>
C22H29FO4

> <PUBCHEM_MOLECULAR_WEIGHT>
379.487

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2C3CC(C4=CC(=O)C=CC4(C3C(CC2(C1C(=O)CO)C)O)C)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C([2H])([2H])[C@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@H]3[C@H](C[C@@]2([C@H]1C(=O)CO)C)O)C)F

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
379.224

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
3

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
18  1  6
10  20  5
13  21  5
15  22  5
14  2  5
6  17  5
7  28  6
8  29  5
9  30  6

$$$$
71315435
  -OEChem-03101714302D

 68 71  0     1  0  0  0  0  0999 V2000
    7.9821    0.9944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391    1.4068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5855    0.8687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -2.0052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931   -1.0052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271   -2.5052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -2.0052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -2.5120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -0.7005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610   -1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -2.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -1.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -3.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -3.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -4.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -1.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -1.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    0.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -2.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -4.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    0.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    1.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2283    2.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5390    3.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1788    2.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2778    2.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -2.8504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -2.9245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -1.5802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018   -0.2611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256   -0.0303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285   -0.0303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490   -0.4226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504   -1.1129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -2.8768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -2.6192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -1.9199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -1.0905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -4.1271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -3.4312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131   -0.0052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.6148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731   -0.0052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -4.5504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -4.5474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -1.4813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -1.4659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -1.5169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635   -0.8921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -1.5073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -1.8906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -2.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -4.7234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490   -0.1634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    0.3689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7316    4.1034    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   11.0511    3.8966    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   12.1283    3.3214    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   12.7681    2.0603    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   11.9862    1.6635    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   12.5614    2.7408    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    9.6885    3.0668    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   10.0852    2.2849    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   10.4704    3.4635    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  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 31  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 32  1  1  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 33  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 14  1  0  0  0  0
 10 21  1  1  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  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 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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  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
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 29 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
M  ISO  8  60   2  61   2  62   2  63   2  64   2  65   2  66   2  67   2
M  ISO  1  68   2
M  END
> <PUBCHEM_COMPOUND_CID>
71315435

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
787

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAAAAAADwSggAICCAAABACIAqDSCAIAAAAgAAAACAFAAEgAABIAAQQCAAAEgAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-[(8S,9S,10R,13S,14S,17S)-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] 3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propanoate

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-[(8S,9S,10R,13S,14S,17S)-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] 3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propanoate

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H38O4/c1-24(2,3)23(29)30-15-22(28)21-9-8-19-18-7-6-16-14-17(27)10-12-25(16,4)20(18)11-13-26(19,21)5/h14,18-21H,6-13,15H2,1-5H3/t18-,19-,20-,21+,25-,26-/m0/s1/i1D3,2D3,3D3

> <PUBCHEM_IUPAC_INCHIKEY>
VVOIQBFMTVCINR-XUFLEOPMSA-N

> <PUBCHEM_XLOGP3>
4.5

> <PUBCHEM_EXACT_MASS>
423.334

> <PUBCHEM_MOLECULAR_FORMULA>
C26H38O4

> <PUBCHEM_MOLECULAR_WEIGHT>
423.641

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2C(=O)COC(=O)C(C)(C)C)CCC4=CC(=O)CCC34C

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

> <PUBCHEM_CACTVS_TPSA>
60.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
423.334

> <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>
9

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  21  5
5  31  6
6  16  5
7  32  5
8  33  6
9  20  5

$$$$
71315434
  -OEChem-03101714302D

 68 71  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
   10.9750    0.9907    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
   11.6822    2.5717    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
    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
   11.7851    1.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6979    1.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6107    0.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1062    2.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2896    0.2559    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
    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
    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
   10.3153    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
   13.3576    0.1944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1767    0.5073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8639    1.3264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6722    1.8284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3594    2.6475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5402    2.3347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7236    0.5090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0364   -0.3101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8555    0.0027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  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 31  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 32  1  1  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 33  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 14  1  0  0  0  0
 10 21  1  1  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  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 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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  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
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 29 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
M  ISO  8  34   2  48   2  49   2  55   2  56   2  57   2  58   2  59   2
M  END
> <PUBCHEM_COMPOUND_CID>
71315434

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
787

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAAAAAADwSggAICCAAABACIAqDSCAIAAAAgAAAACAFAAEgAABIAAQQCAAAEgAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2-dimethylpropionic acid [1,1-dideuterio-2-[(8S,9S,10R,13S,14S,17S)-2,2,4,6,6,17-hexadeuterio-3-keto-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-keto-ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H38O4/c1-24(2,3)23(29)30-15-22(28)21-9-8-19-18-7-6-16-14-17(27)10-12-25(16,4)20(18)11-13-26(19,21)5/h14,18-21H,6-13,15H2,1-5H3/t18-,19-,20-,21+,25-,26-/m0/s1/i6D2,10D2,14D,15D2,21D

> <PUBCHEM_IUPAC_INCHIKEY>
VVOIQBFMTVCINR-VSUPTKQASA-N

> <PUBCHEM_XLOGP3>
4.5

> <PUBCHEM_EXACT_MASS>
422.327

> <PUBCHEM_MOLECULAR_FORMULA>
C26H38O4

> <PUBCHEM_MOLECULAR_WEIGHT>
422.635

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2C(=O)COC(=O)C(C)(C)C)CCC4=CC(=O)CCC34C

> <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])OC(=O)C(C)(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
60.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
422.327

> <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>
8

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  21  5
5  31  6
6  16  5
7  32  5
8  33  6
9  20  5

$$$$
71314981
  -OEChem-03101714302D

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    4.7950    1.4162    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
   10.9750    0.9907    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
    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
    8.3393   -0.3886    0.0000 C   0  0  0  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
    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
    5.6610    0.9162    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
    4.4163    0.3516    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
    4.9249    0.3412    0.0000 H   1  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
    5.9901    1.7262    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    6.7391    1.9988    0.0000 H   1  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
    5.0005    0.5592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2087    0.9359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320    0.1441    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
   10.3153    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
   11.4772    1.3542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
  1 48  1  0  0  0  0
  2 16  2  0  0  0  0
  3 22  2  0  0  0  0
  4 26  1  0  0  0  0
  4 54  1  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 12  1  0  0  0  0
  6 27  1  6  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  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 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 29  1  6  0  0  0
 10 14  1  0  0  0  0
 10 22  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 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  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 19  1  0  0  0  0
 15 36  1  0  0  0  0
 15 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 49  1  0  0  0  0
 23 50  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
M  ISO  8  29   2  32   2  33   2  41   2  42   2  49   2  50   2  51   2
M  ISO  2  52   2  53   2
M  END
> <PUBCHEM_COMPOUND_CID>
71314981

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
724

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAAD0SggAICAAAAAgCIAqBSAAIAAAAgAAAACAFAAEgAEBIAAQAAQAAFgAAIAQOKyvCvgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,13S,14S,17R)-2,2,4,6,6,9,12,12-octadeuterio-17-(2,2-dideuterio-2-hydroxy-acetyl)-17-hydroxy-10,13-dimethyl-1,7,8,14,15,16-hexahydrocyclopenta[a]phenanthrene-3,11-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,10R,13S,14S,17R)-2,2,4,6,6,9,12,12-octadeuterio-17-(2,2-dideuterio-2-hydroxy-1-oxoethyl)-17-hydroxy-10,13-dimethyl-1,7,8,14,15,16-hexahydrocyclopenta[a]phenanthrene-3,11-dione

> <PUBCHEM_IUPAC_NAME>
(8S,9S,10R,13S,14S,17R)-2,2,4,6,6,9,12,12-octadeuterio-17-(2,2-dideuterio-2-hydroxyacetyl)-17-hydroxy-10,13-dimethyl-1,7,8,14,15,16-hexahydrocyclopenta[a]phenanthrene-3,11-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,10R,13S,14S,17R)-2,2,4,6,6,9,12,12-octadeuterio-17-(2,2-dideuterio-2-oxidanyl-ethanoyl)-10,13-dimethyl-17-oxidanyl-1,7,8,14,15,16-hexahydrocyclopenta[a]phenanthrene-3,11-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,10R,13S,14S,17R)-2,2,4,6,6,9,12,12-octadeuterio-17-(2,2-dideuterio-2-hydroxy-acetyl)-17-hydroxy-10,13-dimethyl-1,7,8,14,15,16-hexahydrocyclopenta[a]phenanthrene-3,11-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H28O5/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/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1/i3D2,5D2,9D,10D2,11D2,18D

> <PUBCHEM_IUPAC_INCHIKEY>
MFYSYFVPBJMHGN-IFBQEKQHSA-N

> <PUBCHEM_XLOGP3>
1.5

> <PUBCHEM_EXACT_MASS>
370.256

> <PUBCHEM_MOLECULAR_FORMULA>
C21H28O5

> <PUBCHEM_MOLECULAR_WEIGHT>
370.511

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C1=C2[C@](CC(C1=O)([2H])[2H])([C@@]3([C@@H](CC2([2H])[2H])[C@@H]4CC[C@@]([C@]4(C(C3=O)([2H])[2H])C)(C(=O)C([2H])([2H])O)O)[2H])C

> <PUBCHEM_CACTVS_TPSA>
91.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
370.256

> <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>
10

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
45

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  1  6
11  21  5
6  27  6
7  17  5
8  28  5
9  29  6

$$$$
71312915
  -OEChem-03101714302D

 62 65  0     1  0  0  0  0  0999 V2000
    8.0319    2.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1610    2.1117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489   -2.8236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465    3.1315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8722    2.3149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8879    0.9118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.2457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931    0.2457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.2543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610    0.2457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    1.5504    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -0.2612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.2457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -0.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -1.8236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8242    0.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163    0.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1493    2.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -1.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    1.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7851    1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5951    2.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -0.5995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -0.6736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9249    0.6707    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    6.0521    2.1442    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    6.7391    2.3283    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.0410    1.2457    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -0.6260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -0.3683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.3310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    1.1604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -1.8762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.1803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    2.2457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.8657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    2.2457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087   -2.1346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.7696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005    0.8887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2087    1.2654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320    0.4736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4476    2.9620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718    0.3603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.3264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5410    2.1117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.4725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1871   -3.1315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7146    1.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5074    1.2970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9586    1.9907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0973    2.8565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2315    2.9952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  6  0  0  0
  1 52  1  0  0  0  0
 15  2  1  1  0  0  0
  2 55  1  0  0  0  0
 21  3  1  1  0  0  0
  3 57  1  0  0  0  0
  4 24  2  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 27  2  0  0  0  0
  7 29  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 19  1  1  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 31  1  6  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 32  1  1  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 33  1  6  0  0  0
 12 17  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 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  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
 18 21  1  0  0  0  0
 18 41  1  0  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 21  1  0  0  0  0
 20 26  2  0  0  0  0
 21 46  1  0  0  0  0
 22 25  1  0  0  0  0
 22 47  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
 23 51  1  0  0  0  0
 24 28  1  0  0  0  0
 25 27  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 27  1  0  0  0  0
 26 56  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 29 30  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
M  ISO  4  33   2  34   2  35   2  36   2
M  END
> <PUBCHEM_COMPOUND_CID>
71312915

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
818

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAAD1SggAICCAAABgCIAqDSCAIAAAAgAAAACAFAAEgAFBIAAQQCUAAFgAAIEQPI7PTPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H32O7/c1-12(24)30-11-19(28)23(29)7-5-15-14-9-17(26)16-8-13(25)4-6-21(16,2)20(14)18(27)10-22(15,23)3/h8,14-15,17-18,20,26-27,29H,4-7,9-11H2,1-3H3/t14-,15-,17+,18-,20+,21-,22-,23-/m0/s1/i10D2,18D,20D

> <PUBCHEM_IUPAC_INCHIKEY>
UXZCDTDGPVVXFM-JIGVFIJOSA-N

> <PUBCHEM_XLOGP3>
0.9

> <PUBCHEM_EXACT_MASS>
424.24

> <PUBCHEM_MOLECULAR_FORMULA>
C23H32O7

> <PUBCHEM_MOLECULAR_WEIGHT>
424.526

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CC(C4=CC(=O)CCC34C)O)O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H][C@]12[C@@H](C[C@H](C3=CC(=O)CC[C@@]31C)O)[C@@H]4CC[C@@]([C@]4(C([C@]2([2H])O)([2H])[2H])C)(C(=O)COC(=O)C)O

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
424.24

> <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>
4

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  1  6
10  32  5
11  33  6
13  23  5
15  2  5
21  3  5
8  19  5
9  31  6

$$$$
71312914
  -OEChem-03101714302D

 62 65  0     1  0  0  0  0  0999 V2000
    8.0319    2.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1610    2.1117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489   -2.8236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465    3.1315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8722    2.3149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8879    0.9118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.2457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931    0.2457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.2543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610    0.2457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    1.5504    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -0.2612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.2457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -0.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -1.8236    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8242    0.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163    0.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1493    2.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -1.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    1.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7851    1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5951    2.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -0.5995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -0.6736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9249    0.6707    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    6.0521    2.1442    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    6.7391    2.3283    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.0410    1.2457    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -0.6260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -0.3683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.3310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    1.1604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -1.8762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.1803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    2.2457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.8657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    2.2457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087   -2.1346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.7696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005    0.8887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2087    1.2654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320    0.4736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4476    2.9620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718    0.3603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.3264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5410    2.1117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.4725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1871   -3.1315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7146    1.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5074    1.2970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9586    1.9907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0973    2.8565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2315    2.9952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  6  0  0  0
  1 52  1  0  0  0  0
 15  2  1  1  0  0  0
  2 55  1  0  0  0  0
 21  3  1  6  0  0  0
  3 57  1  0  0  0  0
  4 24  2  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 27  2  0  0  0  0
  7 29  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 19  1  1  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 31  1  6  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 32  1  1  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 33  1  6  0  0  0
 12 17  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 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  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
 18 21  1  0  0  0  0
 18 41  1  0  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 21  1  0  0  0  0
 20 26  2  0  0  0  0
 21 46  1  0  0  0  0
 22 25  1  0  0  0  0
 22 47  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
 23 51  1  0  0  0  0
 24 28  1  0  0  0  0
 25 27  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 27  1  0  0  0  0
 26 56  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 29 30  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
M  ISO  4  33   2  34   2  35   2  36   2
M  END
> <PUBCHEM_COMPOUND_CID>
71312914

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
818

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAAD1SggAICCAAABgCIAqDSCAIAAAAgAAAACAFAAEgAFBIAAQQCUAAFgAAIEQPI7PTPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H32O7/c1-12(24)30-11-19(28)23(29)7-5-15-14-9-17(26)16-8-13(25)4-6-21(16,2)20(14)18(27)10-22(15,23)3/h8,14-15,17-18,20,26-27,29H,4-7,9-11H2,1-3H3/t14-,15-,17-,18-,20+,21-,22-,23-/m0/s1/i10D2,18D,20D

> <PUBCHEM_IUPAC_INCHIKEY>
UXZCDTDGPVVXFM-QWWOVLJQSA-N

> <PUBCHEM_XLOGP3>
0.9

> <PUBCHEM_EXACT_MASS>
424.24

> <PUBCHEM_MOLECULAR_FORMULA>
C23H32O7

> <PUBCHEM_MOLECULAR_WEIGHT>
424.526

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CC(C4=CC(=O)CCC34C)O)O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H][C@]12[C@@H](C[C@@H](C3=CC(=O)CC[C@@]31C)O)[C@@H]4CC[C@@]([C@]4(C([C@]2([2H])O)([2H])[2H])C)(C(=O)COC(=O)C)O

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
424.24

> <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>
4

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  1  6
10  32  5
11  33  6
13  23  5
15  2  5
21  3  6
8  19  5
9  31  6

$$$$
59476913
  -OEChem-03101714302D

 55 58  0     1  0  0  0  0  0999 V2000
    4.7950    1.4162    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
   10.9750    0.9907    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  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
    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
    8.3393    1.2209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610    0.9162    0.0000 C   0  0  2  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
    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
    8.1487    1.8109    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.5362    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
    4.7950    2.0362    0.0000 H   0  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
   10.3153    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
   11.4772    1.3542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  1  0  0  0
  1 51  1  0  0  0  0
  2 21  2  0  0  0  0
  3 24  2  0  0  0  0
  4 25  1  0  0  0  0
  4 55  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 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 14  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 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  1  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 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 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
M  ISO  8  31   2  42   2  43   2  49   2  50   2  52   2  53   2  54   2
M  END
> <PUBCHEM_COMPOUND_CID>
59476913

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
638

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAIAAAAgAAAACAFAAEgAEBIAAQAAQAAEgAAIAQOIzPDPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1/i3D2,7D2,9D,11D2,16D

> <PUBCHEM_IUPAC_INCHIKEY>
OMFXVFTZEKFJBZ-VWODBOJYSA-N

> <PUBCHEM_XLOGP3>
1.9

> <PUBCHEM_EXACT_MASS>
354.265

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30O4

> <PUBCHEM_MOLECULAR_WEIGHT>
354.516

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C)O

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

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.265

> <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>
8

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
20

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  1  5
11  21  5
5  26  6
6  17  5
7  27  5
8  28  6
9  20  5

$$$$
57377189
  -OEChem-03101714302D

 89 92  0     1  0  0  0  0  0999 V2000
    6.5270    1.2019    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   12.6497    2.3201    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    6.5270    0.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6712    2.1139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0248    2.6520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.8471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7142    1.7014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251   -0.2981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1251   -1.2981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2591   -1.7981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -1.2981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2591    0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.2981    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4831   -1.8050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0713    0.0066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0713   -1.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6550   -0.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2752   -2.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750   -2.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3771   -3.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562   -1.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908   -0.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3820    0.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -1.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396   -3.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -2.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    1.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5270    2.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5270    1.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5270    1.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3570    3.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6282    2.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4435    3.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8559    1.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2151   -2.1433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9985   -2.2174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292   -0.8731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6576    0.6768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8606    0.6768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8561   -0.6081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6339    0.4460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203   -2.1697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6087   -1.9121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158   -1.2128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158   -0.3834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4932   -3.4200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8843   -2.7241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7451    0.7019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    1.3219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5051    0.7019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9798   -3.8433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7781   -3.8403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9644   -0.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663   -0.7588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108   -0.8098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956   -0.1850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708   -0.8002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038   -1.1835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967   -1.8702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420   -4.0163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3811    0.5437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9743    1.0760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5270    0.5819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1470    1.2019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5270    1.8219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5270    1.8219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9070    1.2019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5270    0.5819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470    2.2019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5270    2.8219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9070    2.2019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8184    3.8103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9429    3.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8955    2.9822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7560    1.9196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2349    2.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5003    3.1330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0501    3.4265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3156    3.9053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8368    3.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2492    1.2138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9838    0.7349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4626    1.4695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -2.8056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -3.6517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -3.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2  4  1  0  0  0  0
  2 34  1  0  0  0  0
  2 35  1  0  0  0  0
  2 36  1  0  0  0  0
  3 14  1  0  0  0  0
  4 29  1  0  0  0  0
  5  7  1  0  0  0  0
  5 33  1  0  0  0  0
  6  8  1  0  0  0  0
  6 37  1  0  0  0  0
  7 25  2  3  0  0  0
  8 28  2  3  0  0  0
  9 10  1  0  0  0  0
  9 13  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 38  1  6  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 39  1  1  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 40  1  6  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
 15 21  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  1  0  0  0
 16 18  1  0  0  0  0
 16 25  1  1  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 17 45  1  0  0  0  0
 17 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 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
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 29  1  0  0  0  0
 26 28  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 28  1  0  0  0  0
 27 63  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  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
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 34 80  1  0  0  0  0
 35 81  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
 36 86  1  0  0  0  0
 37 87  1  0  0  0  0
 37 88  1  0  0  0  0
 37 89  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57377189

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
937

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAwAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAHhAEAEAADxyhgAJCAAAQAAGgAyBiAAQAAAAgAAAACAAwABgAAAIAAQAAAAAEgAAIAAOAwPAPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,13S,14S,17S)-N-methoxy-17-[N-methoxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-10,13-dimethyl-11-trimethylsilyloxy-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-methoxyimino-2-trimethylsilyloxyethyl)-10,13-dimethyl-11-trimethylsilyloxy-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-(trimethylsilyloxymethyl)carbonimidoyl]-10,13-dimethyl-11-trimethylsilyloxy-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-(trimethylsilyloxymethyl)carbonimidoyl]-10,13-dimethyl-11-trimethylsilyloxy-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-11-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxy-ethylidene]-methoxy-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H52N2O4Si2/c1-28-16-15-21(30-32-3)17-20(28)11-12-22-23-13-14-24(25(31-33-4)19-34-36(5,6)7)29(23,2)18-26(27(22)28)35-37(8,9)10/h17,22-24,26-27H,11-16,18-19H2,1-10H3/t22-,23-,24+,26?,27+,28-,29-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FFEVUTYFVPQKAH-VYVBYCIVSA-N

> <PUBCHEM_EXACT_MASS>
548.347

> <PUBCHEM_MOLECULAR_FORMULA>
C29H52N2O4Si2

> <PUBCHEM_MOLECULAR_WEIGHT>
548.915

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(=NOC)C=C1CCC3C2C(CC4(C3CCC4C(=NOC)CO[Si](C)(C)C)C)O[Si](C)(C)C

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

> <PUBCHEM_CACTVS_TPSA>
61.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
548.347

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  38  6
11  39  5
12  40  6
15  24  5
16  25  5
14  3  3
7  25  1
8  28  1
9  20  5

$$$$
54609604
  -OEChem-03101714302D

 68 72  0     1  0  0  0  0  0999 V2000
    2.9438   -0.8087    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
    8.7828    0.6301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6092   -0.1850    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
   11.6261   -1.5871    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  1  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
    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
    9.7997   -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
   11.5224   -0.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3319   -0.0054    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
    9.4525   -1.2858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2453   -1.2032    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
   12.6959   -0.5073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8338    0.3586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9679    0.4965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 21  1  1  6  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  1  0  0  0  0
  3 23  1  0  0  0  0
  4 22  2  0  0  0  0
  5 28  1  0  0  0  0
  5 32  1  0  0  0  0
  6 31  2  0  0  0  0
  7 32  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  1  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 34  1  6  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 35  1  1  0  0  0
 11 14  1  0  0  0  0
 11 22  1  1  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 36  1  6  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  1  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 24  1  0  0  0  0
 17 25  1  1  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 21  1  0  0  0  0
 20 27  2  0  0  0  0
 21 49  1  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 23 30  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 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 31  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 31  1  0  0  0  0
 27 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 30 65  1  0  0  0  0
 32 33  1  0  0  0  0
 33 66  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54609604

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
941

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OQAAAAAAAAAAAAAAAAAAAaIAAAAwYIAAAAASAGDAAAAAGwAAAAAAD1SggAICCAAABACIAqDSCAIAAAAgAAAACAFAAEgRABYAAQQiAAAFoAAOAQPI6PyPgAAAAAAAAACAAAQAACAAAYAADCAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H35FO6/c1-14(28)31-13-21(30)26-22(32-23(2,3)33-26)12-18-16-11-20(27)19-10-15(29)6-8-24(19,4)17(16)7-9-25(18,26)5/h10,16-18,20,22H,6-9,11-13H2,1-5H3/t16-,17+,18+,20+,22-,24-,25+,26-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WGYLYGDCAAABJO-JVRSZONHSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
462.242

> <PUBCHEM_MOLECULAR_FORMULA>
C26H35FO6

> <PUBCHEM_MOLECULAR_WEIGHT>
462.558

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OCC(=O)C12C(CC3C1(CCC4C3CC(C5=CC(=O)CCC45C)F)C)OC(O2)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OCC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(CC[C@H]4[C@H]3C[C@@H](C5=CC(=O)CC[C@]45C)F)C)OC(O2)(C)C

> <PUBCHEM_CACTVS_TPSA>
78.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
462.242

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
21  1  6
10  35  5
11  22  5
12  36  6
14  39  5
17  25  5
8  19  5
9  34  6

$$$$
53674638
  -OEChem-03101714302D

 55 58  0     1  0  0  0  0  0999 V2000
    8.0319    2.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489   -2.8236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465    3.1315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8722    2.3149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.2457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    1.2457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271   -0.2543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610    0.2457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    1.5504    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -0.2612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -0.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271    1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -1.8236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8242    0.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1493    2.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -1.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    1.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -0.5995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -0.6736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.6707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -0.6260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -0.3683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    2.2206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    2.2206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.3310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    1.1604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -1.8762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.1803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    2.2457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.8657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    2.2457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087   -2.1346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.7696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.7340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    1.3588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.7436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4476    2.9620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718    0.3603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.3264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.4725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1871   -3.1315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7146    1.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5074    1.2970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4382    2.0617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
  1 48  1  0  0  0  0
  2 17  2  0  0  0  0
 20  3  1  1  0  0  0
  3 52  1  0  0  0  0
  4 23  2  0  0  0  0
  5 27  1  0  0  0  0
  5 55  1  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 13  1  0  0  0  0
  7 28  1  6  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  1  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 29  1  1  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 30  1  6  0  0  0
 11 15  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 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  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 20  1  0  0  0  0
 16 37  1  0  0  0  0
 16 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
 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
 22 47  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 25 51  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53674638

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
756

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAAD1SggAICAAAAAgCIAqBSAAIAAAAgAAAACAFAAEgAFBIAAQAAUAAFgAAIEQOKzvDvgAAAAAAAAADAAAYAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6R,8S,9S,10R,13S,14S,17R)-6,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(6R,8S,9S,10R,13S,14S,17R)-6,17-dihydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione

> <PUBCHEM_IUPAC_NAME>
(6R,8S,9S,10R,13S,14S,17R)-6,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-6,17-bis(oxidanyl)-17-(2-oxidanylethanoyl)-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6R,8S,9S,10R,13S,14S,17R)-17-glycoloyl-6,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H28O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h7,12-13,15,18,22,24,27H,3-6,8-10H2,1-2H3/t12-,13-,15+,18+,19-,20-,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BCHHPSBWEQCAPG-WTCKOWDJSA-N

> <PUBCHEM_XLOGP3>
0.2

> <PUBCHEM_EXACT_MASS>
376.189

> <PUBCHEM_MOLECULAR_FORMULA>
C21H28O6

> <PUBCHEM_MOLECULAR_WEIGHT>
376.449

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(=O)C=C1C(CC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CCC(=O)C=C1[C@@H](C[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.189

> <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>
18

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  1  6
10  30  6
12  22  5
20  3  5
7  28  6
8  18  5
9  29  5

$$$$
53477676
  -OEChem-03101714302D

 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  1  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  1  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  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
    9.7146    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
  9  1  1  6  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  1  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  1  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  1  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>
53477676

> <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>
(8R,10R,13S,17R)-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>
(8R,10R,13S,17R)-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>
(8R,10R,13S,17R)-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>
(8R,10R,13S,17R)-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>
(8R,10R,13S,17R)-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/t15-,16?,17?,19+,20+,21+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WHBHBVVOGNECLV-HMGFGKNBSA-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>
C[C@]12CCC(=O)C=C1CC[C@@H]3C2CC[C@]4(C3CC[C@@]4(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>
4

> <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>
9  1  6
10  20  5
5  16  5
6  26  3
7  27  5
8  28  3

$$$$
22792150
  -OEChem-03101714302D

 64 68  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
    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
   10.6092   -0.1850    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  2  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
    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
    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
    9.7997   -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
    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
    5.3473    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
    7.0108    2.5255    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
    9.4525   -1.2858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2453   -1.2032    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
   11.1754   -0.4377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 22  1  0  0  0  0
  2 13  1  0  0  0  0
  2 22  1  0  0  0  0
 15  3  1  1  0  0  0
  3 52  1  0  0  0  0
  4 21  2  0  0  0  0
  5 27  1  0  0  0  0
  5 64  1  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  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 11  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 21  1  1  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 33  1  6  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  1  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
 16 19  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  1  0  0  0
 17 20  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
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  2  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 22 29  1  0  0  0  0
 23 25  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 30  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 30  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
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  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>
22792150

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
832

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAaIAAAAwYIAAAAASAGDAAAAAGgAACAAAD1SggAICCAAABgCIAqBSAAIAAAAgAAAACAFAAEgREBYAAQQiQAAFoAAOAQPI7PzPgAAAAAAAAADAAAYAADAAAYAADCAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H34O6/c1-21(2)29-19-10-16-15-6-5-13-9-14(26)7-8-22(13,3)20(15)17(27)11-23(16,4)24(19,30-21)18(28)12-25/h9,15-17,19-20,25,27H,5-8,10-12H2,1-4H3/t15-,16-,17-,19+,20+,22-,23-,24+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WOSCSXKIKGHZNL-LECWWXJVSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
418.236

> <PUBCHEM_MOLECULAR_FORMULA>
C24H34O6

> <PUBCHEM_MOLECULAR_WEIGHT>
418.53

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(OC2CC3C4CCC5=CC(=O)CCC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3C[C@@H]5[C@]4(OC(O5)(C)C)C(=O)CO)C)O

> <PUBCHEM_CACTVS_TPSA>
93.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.236

> <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>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  21  5
11  33  6
13  36  5
16  24  5
15  3  5
7  18  5
8  31  6
9  32  5

$$$$
22296711
  -OEChem-03101714302D

 59 62  0     1  0  0  0  0  0999 V2000
    4.6610   -0.7208    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    0.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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  2  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  2  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
    5.6610    0.2792    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
    8.3393    0.5839    0.0000 C   0  0  2  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
    5.1003   -0.2907    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
    4.1610    0.1451    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
    5.6610    0.8992    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
    7.9018    1.0232    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
    5.6812   -0.5072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3168    0.2903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5193   -0.0741    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
    4.7950    1.3992    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
    4.6979    0.4551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8509    0.6820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6241   -0.1649    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
  9  1  1  6  0  0  0
  1 26  1  0  0  0  0
 11  2  1  1  0  0  0
  2 52  1  0  0  0  0
  3 22  2  0  0  0  0
  4 25  2  0  0  0  0
  5 27  1  0  0  0  0
  5 59  1  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 12  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 29  1  1  0  0  0
  9 10  1  0  0  0  0
  9 11  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 12  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 16  1  0  0  0  0
 13 22  1  1  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 19  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 19  1  0  0  0  0
 17 24  2  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 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 23  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 27  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
 26 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>
22296711

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
702

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OABAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgQACAAADxSgwAKCAAAAAgiIAqBSAAIAAAAgABAACAFAAEgAEBIgAQAAQAAEgAAIAQOIzPDPgAAAAAAAAADgAAcAADhAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9R,10S,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-methylsulfanyl-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,17S)-11-hydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-9-(methylthio)-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,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-methylsulfanyl-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,17S)-10,13-dimethyl-9-methylsulfanyl-11-oxidanyl-17-(2-oxidanylethanoyl)-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,17S)-17-glycoloyl-11-hydroxy-10,13-dimethyl-9-(methylthio)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H32O4S/c1-20-11-19(26)22(27-3)16(15(20)6-7-17(20)18(25)12-23)5-4-13-10-14(24)8-9-21(13,22)2/h10,15-17,19,23,26H,4-9,11-12H2,1-3H3/t15-,16-,17+,19-,20-,21-,22-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XNONJJSDUIPVDD-QCQQLPRJSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
392.202

> <PUBCHEM_MOLECULAR_FORMULA>
C22H32O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
392.554

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(=O)C=C1CCC3C2(C(CC4(C3CCC4C(=O)CO)C)O)SC

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

> <PUBCHEM_CACTVS_TPSA>
99.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.202

> <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>
20

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  1  6
10  21  5
13  22  5
11  2  5
6  28  6
7  18  5
8  29  5

$$$$
13783449
  -OEChem-03101714302D

 53 56  0     1  0  0  0  0  0999 V2000
    4.7950    0.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.3393    0.5839    0.0000 C   0  0  3  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   -1.0256    0.0000 C   0  0  0  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
    8.9229   -0.2208    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
    5.6610    0.2792    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
    4.7430   -2.2693    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
    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
    6.9256    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
    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
    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
    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 15  2  0  0  0  0
  2 21  2  0  0  0  0
  3 24  2  0  0  0  0
  4 25  1  0  0  0  0
  4 53  1  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 16  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  0  0  0  0
  9 29  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 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 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 48  1  0  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 51  1  0  0  0  0
 25 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13783449

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
677

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADwSggAICAAAAAgCIAqBSAAIAAAAgAAAACAFAAEgAEBIAAQAAQAAEgAAIAQOIyvCvgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,13S,14S)-17-(2-hydroxyacetyl)-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)-17-(2-hydroxy-1-oxoethyl)-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)-17-(2-hydroxyacetyl)-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)-10,13-dimethyl-17-(2-oxidanylethanoyl)-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)-17-glycoloyl-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/C21H28O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-16,19,22H,3-8,10-11H2,1-2H3/t14-,15-,16?,19+,20-,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FUFLCEKSBBHCMO-IWBQTIMDSA-N

> <PUBCHEM_XLOGP3>
1.8

> <PUBCHEM_EXACT_MASS>
344.199

> <PUBCHEM_MOLECULAR_FORMULA>
C21H28O4

> <PUBCHEM_MOLECULAR_WEIGHT>
344.451

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4C(=O)CO)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CCC4C(=O)CO)C

> <PUBCHEM_CACTVS_TPSA>
71.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.199

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
60

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  20  5
5  26  6
6  16  5
7  27  5
8  28  6
9  21  3

$$$$
12070308
  -OEChem-03101714302D

 62 65  0     1  0  0  0  0  0999 V2000
    8.0319    2.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489   -2.8236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465    3.1315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8722    2.3149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8879    0.9118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.2457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931    0.2457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.2543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610    0.2457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    1.5504    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -0.2612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.2457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -0.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -1.8236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8242    0.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1493    2.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -1.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    1.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7851    1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5951    2.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -0.5995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -0.6736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.6707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    2.2206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    2.2206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.8657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -0.6260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -0.3683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.3310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    1.1604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -1.8762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.1803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    2.2457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.8657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    2.2457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087   -2.1346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.7696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.7340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    1.3588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.7436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4476    2.9620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718    0.3603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.3264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    2.3657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.4725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1871   -3.1315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7146    1.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5074    1.2970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9586    1.9907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0973    2.8565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2315    2.9952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  6  0  0  0
  1 52  1  0  0  0  0
 15  2  1  1  0  0  0
  2 55  1  0  0  0  0
 21  3  1  1  0  0  0
  3 57  1  0  0  0  0
  4 24  2  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 27  2  0  0  0  0
  7 29  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 19  1  1  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 31  1  6  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 32  1  1  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 33  1  6  0  0  0
 12 17  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 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  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
 18 21  1  0  0  0  0
 18 41  1  0  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 21  1  0  0  0  0
 20 26  2  0  0  0  0
 21 46  1  0  0  0  0
 22 25  1  0  0  0  0
 22 47  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
 23 51  1  0  0  0  0
 24 28  1  0  0  0  0
 25 27  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 27  1  0  0  0  0
 26 56  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 29 30  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12070308

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
818

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAAD1SggAICCAAABgCIAqDSCAIAAAAgAAAACAFAAEgAFBIAAQQCUAAFgAAIEQPI7PTPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H32O7/c1-12(24)30-11-19(28)23(29)7-5-15-14-9-17(26)16-8-13(25)4-6-21(16,2)20(14)18(27)10-22(15,23)3/h8,14-15,17-18,20,26-27,29H,4-7,9-11H2,1-3H3/t14-,15-,17+,18-,20+,21-,22-,23-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UXZCDTDGPVVXFM-JACZHYLASA-N

> <PUBCHEM_XLOGP3>
0.9

> <PUBCHEM_EXACT_MASS>
420.215

> <PUBCHEM_MOLECULAR_FORMULA>
C23H32O7

> <PUBCHEM_MOLECULAR_WEIGHT>
420.502

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CC(C4=CC(=O)CCC34C)O)O)C)O

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

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
420.215

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  1  6
10  32  5
11  33  6
13  23  5
15  2  5
21  3  5
8  19  5
9  31  6

$$$$
12070307
  -OEChem-03101714302D

 62 65  0     1  0  0  0  0  0999 V2000
    8.0319    2.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489   -2.8236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465    3.1315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8722    2.3149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8879    0.9118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.2457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.2647   -0.3264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 30 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12070307

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
818

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAAD1SggAICCAAABgCIAqDSCAIAAAAgAAAACAFAAEgAFBIAAQQCUAAFgAAIEQPI7PTPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H32O7/c1-12(24)30-11-19(28)23(29)7-5-15-14-9-17(26)16-8-13(25)4-6-21(16,2)20(14)18(27)10-22(15,23)3/h8,14-15,17-18,20,26-27,29H,4-7,9-11H2,1-3H3/t14-,15-,17-,18-,20+,21-,22-,23-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UXZCDTDGPVVXFM-APRQOCPKSA-N

> <PUBCHEM_XLOGP3>
0.9

> <PUBCHEM_EXACT_MASS>
420.215

> <PUBCHEM_MOLECULAR_FORMULA>
C23H32O7

> <PUBCHEM_MOLECULAR_WEIGHT>
420.502

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CC(C4=CC(=O)CCC34C)O)O)C)O

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

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
420.215

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  1  6
10  32  5
11  33  6
13  23  5
15  2  5
21  3  6
8  19  5
9  31  6

$$$$
11876263
  -OEChem-03101714302D

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 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 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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  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
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11876263

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
787

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAAAAAADwSggAICCAAABACIAqDSCAIAAAAgAAAACAFAAEgAABIAAQQCAAAEgAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-[(8S,9S,10R,13S,14S,17S)-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] 2,2-dimethylpropanoate

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-[(8S,9S,10R,13S,14S,17S)-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] 2,2-dimethylpropanoate

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H38O4/c1-24(2,3)23(29)30-15-22(28)21-9-8-19-18-7-6-16-14-17(27)10-12-25(16,4)20(18)11-13-26(19,21)5/h14,18-21H,6-13,15H2,1-5H3/t18-,19-,20-,21+,25-,26-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VVOIQBFMTVCINR-WWMZEODYSA-N

> <PUBCHEM_XLOGP3>
4.5

> <PUBCHEM_EXACT_MASS>
414.277

> <PUBCHEM_MOLECULAR_FORMULA>
C26H38O4

> <PUBCHEM_MOLECULAR_WEIGHT>
414.586

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2C(=O)COC(=O)C(C)(C)C)CCC4=CC(=O)CCC34C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)COC(=O)C(C)(C)C)CCC4=CC(=O)CC[C@]34C

> <PUBCHEM_CACTVS_TPSA>
60.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.277

> <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>
10  21  5
5  31  6
6  16  5
7  32  5
8  33  6
9  20  5

$$$$
11530409
  -OEChem-03101714302D

 59 62  0     1  0  0  0  0  0999 V2000
    5.3307    0.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    2.2787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    2.6912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.7208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0628   -1.2208    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288   -0.7208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.2792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2868   -1.2277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2787   -2.2693    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968    0.2792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -2.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    0.5839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -0.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -0.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -1.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.2765    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1857    1.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    1.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -0.2958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.6402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -1.5661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2820   -3.1193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    0.8992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.2541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.2541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.8427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -2.1468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    0.6801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.5925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.3348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -3.2661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -3.2630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.6356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.1939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -0.1969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -0.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -3.2950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -3.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.2792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.8992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.2792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -0.2325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -0.2229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.6063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.2929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -1.9634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3307    1.3992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    1.1210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    1.6533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0815    2.8190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  1  0  0  0
  1 55  1  0  0  0  0
 23  2  1  1  0  0  0
  2 58  1  0  0  0  0
  3 24  2  0  0  0  0
  4 25  1  0  0  0  0
  4 59  1  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 26  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 15  1  0  0  0  0
  7 28  1  6  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 20  1  1  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  1  1  0  0  0
 10 16  1  0  0  0  0
 10 19  1  0  0  0  0
 10 29  1  6  0  0  0
 11 12  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 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  1  0  0  0  0
 14 24  1  1  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 40  1  0  0  0  0
 17 41  1  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 23  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 49  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
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 25  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11530409

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
548

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgAIAIAQAAIAAAAAAAAAAAFAAAAAEBIAAAAAQAAEAAAAAAGIzPDPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(3S,5S,8S,9S,10S,11S,13S,14S,17S)-3,11-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(3S,5S,8S,9S,10S,11S,13S,14S,17S)-3,11-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone

> <PUBCHEM_IUPAC_NAME>
1-[(3S,5S,8S,9S,10S,11S,13S,14S,17S)-3,11-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(3S,5S,8S,9S,10S,11S,13S,14S,17S)-10,13-dimethyl-3,11-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxidanyl-ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(3S,5S,8S,9S,10S,11S,13S,14S,17S)-3,11-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H34O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-17,19,22-24H,3-11H2,1-2H3/t12-,13-,14-,15-,16+,17-,19+,20-,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RHQQHZQUAMFINJ-GKWSUJDHSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
350.246

> <PUBCHEM_MOLECULAR_FORMULA>
C21H34O4

> <PUBCHEM_MOLECULAR_WEIGHT>
350.499

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(CC1CCC3C2C(CC4(C3CCC4C(=O)CO)C)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O)O

> <PUBCHEM_CACTVS_TPSA>
77.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
350.246

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  1  5
10  29  6
14  24  5
23  2  5
5  26  6
6  27  5
7  28  6
8  20  5
9  21  5

$$$$
9863245
  -OEChem-03101714302D

 59 62  0     1  0  0  0  0  0999 V2000
    5.3307    0.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    2.2787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    2.6912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.7208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0628   -1.2208    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9288   -0.7208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.2792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2868   -1.2277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2787   -2.2693    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968    0.2792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -2.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    0.5839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -0.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -0.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -1.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.2765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1857    1.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    1.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -0.2958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.6402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -1.5661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2820   -3.1193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    0.8992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.2541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.2541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.8427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -2.1468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    0.6801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.5925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.3348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -3.2661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -3.2630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.6356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.1939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -0.1969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -0.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -3.2950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -3.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.2792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.8992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.2792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -0.2325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -0.2229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.6063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.2929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -1.9634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3307    1.3992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    1.1210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    1.6533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0815    2.8190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  1  0  0  0
  1 55  1  0  0  0  0
 23  2  1  6  0  0  0
  2 58  1  0  0  0  0
  3 24  2  0  0  0  0
  4 25  1  0  0  0  0
  4 59  1  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 26  1  6  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 15  1  0  0  0  0
  7 28  1  6  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 20  1  1  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  1  1  0  0  0
 10 16  1  0  0  0  0
 10 19  1  0  0  0  0
 10 29  1  1  0  0  0
 11 12  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 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  1  0  0  0  0
 14 24  1  1  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 40  1  0  0  0  0
 17 41  1  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 23  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 49  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
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 25  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9863245

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
548

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgAIAIAQAAIAAAAAAAAAAAFAAAAAEBIAAAAAQAAEAAAAAAGIzPDPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(3R,5R,9S,10S,11S,13S,14S,17S)-3,11-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(3R,5R,9S,10S,11S,13S,14S,17S)-3,11-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone

> <PUBCHEM_IUPAC_NAME>
1-[(3R,5R,9S,10S,11S,13S,14S,17S)-3,11-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(3R,5R,9S,10S,11S,13S,14S,17S)-10,13-dimethyl-3,11-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxidanyl-ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(3R,5R,9S,10S,11S,13S,14S,17S)-3,11-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H34O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-17,19,22-24H,3-11H2,1-2H3/t12-,13-,14?,15+,16-,17+,19-,20+,21+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RHQQHZQUAMFINJ-DSCSGEDNSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
350.246

> <PUBCHEM_MOLECULAR_FORMULA>
C21H34O4

> <PUBCHEM_MOLECULAR_WEIGHT>
350.499

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(CC1CCC3C2C(CC4(C3CCC4C(=O)CO)C)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H](C[C@H]1CCC3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O)O

> <PUBCHEM_CACTVS_TPSA>
77.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
350.246

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  1  5
10  29  5
14  24  5
23  2  6
5  26  6
6  27  3
7  28  6
8  20  5
9  21  5

$$$$
6852390
  -OEChem-03101714302D

 57 60  0     1  0  0  0  0  0999 V2000
    8.0319    2.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489   -2.8236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465    3.1315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8722    2.3149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.2457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931    0.2457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.2543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610    0.2457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    1.5504    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -0.2612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.2457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -0.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -1.8236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8242    0.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1493    2.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -1.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    1.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -0.5995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -0.6736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.6707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    2.2206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    2.2206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.8657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -0.6260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -0.3683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.3310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    1.1604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -1.8762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.1803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    2.2457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.8657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    2.2457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087   -2.1346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.7696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.7340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    1.3588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.7436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4476    2.9620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718    0.3603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.3264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    2.3657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.4725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1871   -3.1315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7146    1.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5074    1.2970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4382    2.0617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
  1 49  1  0  0  0  0
 14  2  1  1  0  0  0
  2 52  1  0  0  0  0
 20  3  1  1  0  0  0
  3 54  1  0  0  0  0
  4 23  2  0  0  0  0
  5 26  2  0  0  0  0
  6 27  1  0  0  0  0
  6 57  1  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 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 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  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 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 20  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
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  2  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 55  1  0  0  0  0
 27 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6852390

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
716

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAAD1SggAICAAAAAgCIAqBSAAIAAAAgAAAACAFAAEgAFBIAAQAAUAAFgAAIEQPI7PTPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6R,8S,9S,10R,11S,13S,14S,17R)-6,11,17-trihydroxy-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>
(6R,8S,9S,10R,11S,13S,14S,17R)-6,11,17-trihydroxy-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>
(6R,8S,9S,10R,11S,13S,14S,17R)-6,11,17-trihydroxy-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>
(6R,8S,9S,10R,11S,13S,14S,17R)-10,13-dimethyl-6,11,17-tris(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>
(6R,8S,9S,10R,11S,13S,14S,17R)-17-glycoloyl-6,11,17-trihydroxy-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/C21H30O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h7,12-13,15-16,18,22,24-25,27H,3-6,8-10H2,1-2H3/t12-,13-,15+,16-,18+,19-,20-,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GNFTWPCIRXSCQF-UJXAPRPESA-N

> <PUBCHEM_XLOGP3>
0.3

> <PUBCHEM_EXACT_MASS>
378.204

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30O6

> <PUBCHEM_MOLECULAR_WEIGHT>
378.465

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(=O)C=C1C(CC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CCC(=O)C=C1[C@@H](C[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O)O

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
378.204

> <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>
11  1  6
10  30  6
12  22  5
14  2  5
20  3  5
7  18  5
8  28  6
9  29  5

$$$$
6438675
  -OEChem-03101714302D

106109  0     1  0  0  0  0  0999 V2000
    4.7950   -4.3622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821   -2.8627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391   -2.4502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.9146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5855   -2.9883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -4.8622    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3931   -5.8622    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271   -6.3622    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610   -5.8622    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7510   -6.3691    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271   -4.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -4.5575    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610   -4.8622    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3393   -6.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -5.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -7.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -3.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -7.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -7.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -5.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -5.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500   -3.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -6.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -7.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -7.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285   -3.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176   -2.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2283   -1.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2068   -1.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5175   -0.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4960    0.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8066    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7851    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0958    2.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0743    2.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3850    3.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3635    3.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6741    4.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6527    4.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9633    5.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9418    5.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2525    6.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2310    7.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5416    7.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -6.7075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -6.7816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -5.4372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256   -3.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285   -3.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7396   -3.9552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610   -4.0122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -6.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -6.4762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -5.7770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -4.9475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -7.9841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -7.2882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131   -3.8622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -3.2422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731   -3.8622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -8.4075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -8.4044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -5.3384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -5.3230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -5.3739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635   -4.7491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -5.3643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -5.7477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -6.4343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950   -3.7422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -8.5804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490   -4.0204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423   -3.4881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2077   -0.6738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145   -1.2062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2274   -1.7070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8206   -1.1746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4969    0.4829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9037   -0.0494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5165   -0.5502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1098   -0.0179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7861    1.6396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1928    1.1073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8057    0.6065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3990    1.1388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0752    2.7964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4820    2.2641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4884    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9709    3.7949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3840    2.9200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9773    3.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6536    5.1098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0603    4.5775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6732    4.0768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2665    4.6091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9427    6.2666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3495    5.7343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9624    5.2335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5556    5.7658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2319    7.4233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6387    6.8910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2516    6.3902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8448    6.9225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1310    7.7678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7343    8.5497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9523    8.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 70  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 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 45  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 46  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 47  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 12 50  1  0  0  0  0
 13 51  1  0  0  0  0
 14 15  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 16 19  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  2  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 20 23  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  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 26  1  0  0  0  0
 23 25  1  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 24 25  1  0  0  0  0
 24 71  1  0  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 29 30  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 30 31  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 31 32  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
 32 33  1  0  0  0  0
 32 82  1  0  0  0  0
 32 83  1  0  0  0  0
 33 34  1  0  0  0  0
 33 84  1  0  0  0  0
 33 85  1  0  0  0  0
 34 35  1  0  0  0  0
 34 86  1  0  0  0  0
 34 87  1  0  0  0  0
 35 36  2  0  0  0  0
 35 88  1  0  0  0  0
 36 37  1  0  0  0  0
 36 89  1  0  0  0  0
 37 38  1  0  0  0  0
 37 90  1  0  0  0  0
 37 91  1  0  0  0  0
 38 39  1  0  0  0  0
 38 92  1  0  0  0  0
 38 93  1  0  0  0  0
 39 40  1  0  0  0  0
 39 94  1  0  0  0  0
 39 95  1  0  0  0  0
 40 41  1  0  0  0  0
 40 96  1  0  0  0  0
 40 97  1  0  0  0  0
 41 42  1  0  0  0  0
 41 98  1  0  0  0  0
 41 99  1  0  0  0  0
 42 43  1  0  0  0  0
 42100  1  0  0  0  0
 42101  1  0  0  0  0
 43 44  1  0  0  0  0
 43102  1  0  0  0  0
 43103  1  0  0  0  0
 44104  1  0  0  0  0
 44105  1  0  0  0  0
 44106  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6438675

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1030

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
19

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICCAAABgCIAqDSCAIAAAAgAAAICAFAAEgAEBIAAQQCQAAEgAAIAQOIzPDPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-(11-hydroxy-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] (E)-octadec-9-enoate

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

> <PUBCHEM_IUPAC_NAME>
[2-(11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] (E)-octadec-9-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-(10,13-dimethyl-11-oxidanyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-oxidanylidene-ethyl] (E)-octadec-9-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-octadec-9-enoic acid [2-(11-hydroxy-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-keto-ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C39H62O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36(43)44-28-35(42)33-23-22-32-31-21-20-29-26-30(40)24-25-38(29,2)37(31)34(41)27-39(32,33)3/h11-12,26,31-34,37,41H,4-10,13-25,27-28H2,1-3H3/b12-11+

> <PUBCHEM_IUPAC_INCHIKEY>
HAJDENSFOPMDJK-VAWYXSNFSA-N

> <PUBCHEM_XLOGP3>
10

> <PUBCHEM_EXACT_MASS>
610.46

> <PUBCHEM_MOLECULAR_FORMULA>
C39H62O5

> <PUBCHEM_MOLECULAR_WEIGHT>
610.92

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC/C=C/CCCCCCCC(=O)OCC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C

> <PUBCHEM_CACTVS_TPSA>
80.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
610.46

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
7

> <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  3
12  50  3
13  51  3
6  17  3
7  45  3
8  46  3
9  47  3

$$$$
5311364
  -OEChem-03101714302D

 53 56  0     1  0  0  0  0  0999 V2000
    4.7950    0.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.3393    0.5839    0.0000 C   0  0  2  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   -1.0256    0.0000 C   0  0  0  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
    8.9229   -0.2208    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
    5.6610    0.2792    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
    4.7430   -2.2693    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
    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
    6.9256    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
    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
    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
    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 15  2  0  0  0  0
  2 21  2  0  0  0  0
  3 24  2  0  0  0  0
  4 25  1  0  0  0  0
  4 53  1  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 16  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 17  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 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 48  1  0  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 51  1  0  0  0  0
 25 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5311364

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
677

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADwSggAICAAAAAgCIAqBSAAIAAAAgAAAACAFAAEgAEBIAAQAAQAAEgAAIAQOIyvCvgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,13S,14S,17S)-17-(2-hydroxyacetyl)-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-(2-hydroxy-1-oxoethyl)-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-(2-hydroxyacetyl)-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)-10,13-dimethyl-17-(2-oxidanylethanoyl)-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-glycoloyl-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/C21H28O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-16,19,22H,3-8,10-11H2,1-2H3/t14-,15-,16+,19+,20-,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FUFLCEKSBBHCMO-KJQYFISQSA-N

> <PUBCHEM_XLOGP3>
1.8

> <PUBCHEM_EXACT_MASS>
344.199

> <PUBCHEM_MOLECULAR_FORMULA>
C21H28O4

> <PUBCHEM_MOLECULAR_WEIGHT>
344.451

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4C(=O)CO)C

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

> <PUBCHEM_CACTVS_TPSA>
71.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.199

> <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>
60

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  20  5
5  26  6
6  16  5
7  27  5
8  28  6
9  21  5

$$$$
5311067
  -OEChem-03101714302D

 56 59  0     1  0  0  0  0  0999 V2000
    5.0182    0.0452    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    0.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    2.2787    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
    2.0000   -2.7732    0.0000 O   0  0  0  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
    7.3931   -0.7208    0.0000 C   0  0  2  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
    8.3393    0.5839    0.0000 C   0  0  2  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
    6.5271    0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.2208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610    0.2792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7510   -1.2277    0.0000 C   0  0  1  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
    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
    4.7430   -2.2693    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
    9.9229   -0.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163   -0.2854    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
    3.8076   -2.8190    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
    2.8763   -1.1916    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
    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
    7.9018    1.0232    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
    6.9256    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
    9.2046   -0.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.8992    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
    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
    9.9229   -0.8408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5429   -0.2208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9229    0.3992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005   -0.0778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2087    0.2988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320   -0.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8361   -0.0437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.3992    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
    2.3430   -0.8754    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
  9  1  1  6  0  0  0
 14  2  1  1  0  0  0
  2 51  1  0  0  0  0
  3 20  2  0  0  0  0
  4 25  1  0  0  0  0
  4 56  1  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 12  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 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 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  1  0  0  0
 10 30  1  0  0  0  0
 11 13  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 21  1  6  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 19  1  0  0  0  0
 15 22  1  1  0  0  0
 15 23  1  0  0  0  0
 16 18  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 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  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 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 26  2  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
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 27  1  0  0  0  0
 26 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5311067

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
757

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OQAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGwAACAAADxSggAICAAAAAgCIAqBSAAIAAAAgAAAICAFAAEgAEBIAAQAAQAAEgAAIAYOIzPDPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-17-glycoloyl-11-hydroxy-10,13,16-trimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H29FO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-21(13,3)22(15,23)18(27)10-20(16,2)19(12)17(26)11-24/h6-7,9,12,15-16,18-19,24,27H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,18+,19-,20+,21+,22+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VWVSBHGCDBMOOT-IIEHVVJPSA-N

> <PUBCHEM_XLOGP3>
2.3

> <PUBCHEM_EXACT_MASS>
376.205

> <PUBCHEM_MOLECULAR_FORMULA>
C22H29FO4

> <PUBCHEM_MOLECULAR_WEIGHT>
376.468

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1C(=O)CO)C)O)F)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@H]1C(=O)CO)C)O)F)C

> <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>
12

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  1  6
10  20  5
13  21  6
15  22  5
14  2  5
6  17  5
7  28  6
8  29  5

$$$$
3415491
  -OEChem-03101714302D

 59 62  0     1  0  0  0  0  0999 V2000
   10.9176    2.3689    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    0.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    1.7503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391    2.1627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8961    2.5752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7114    3.3474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1239    1.3904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.2493    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3931   -1.2493    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271   -1.7493    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610   -1.2493    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7510   -1.7561    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271    0.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393    0.0555    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610   -0.2493    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3393   -1.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -2.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -3.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -1.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -0.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -2.0945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -2.1686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.8243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    0.7257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    0.7257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7396    0.6578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.6007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -2.1209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.8632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -3.3712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -2.6753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -1.1640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    0.7507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.3707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    0.7507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -3.7945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -3.7914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -0.7254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -0.7100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -0.7609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635   -0.1362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.7514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -1.1347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.8214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    0.8707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.9674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490    0.5925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    1.1248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0888    3.1645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  2 16  1  0  0  0  0
  2 55  1  0  0  0  0
  3 25  2  0  0  0  0
  4 29  1  0  0  0  0
  5 28  2  0  0  0  0
  6 59  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 32  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  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 25  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 22  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  2  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 26  1  0  0  0  0
 23 48  1  0  0  0  0
 23 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 29  1  0  0  0  0
 26 28  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 28  1  0  0  0  0
 27 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>
3415491

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
857

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OABAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAoCIAqBSADIAAAAgAAAACAFAAEgAEBIAAQAAQAAEgAAIAQOIzPDPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-(11-hydroxy-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] hydrogen sulfate

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

> <PUBCHEM_IUPAC_NAME>
[2-(11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] hydrogen sulfate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-(10,13-dimethyl-11-oxidanyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-oxidanylidene-ethyl] hydrogen sulfate

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30O7S/c1-20-8-7-13(22)9-12(20)3-4-14-15-5-6-16(18(24)11-28-29(25,26)27)21(15,2)10-17(23)19(14)20/h9,14-17,19,23H,3-8,10-11H2,1-2H3,(H,25,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
DWEMVKUDQCSHGT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.6

> <PUBCHEM_EXACT_MASS>
426.171

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30O7S

> <PUBCHEM_MOLECULAR_WEIGHT>
426.524

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)COS(=O)(=O)O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)COS(=O)(=O)O)C)O

> <PUBCHEM_CACTVS_TPSA>
126

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
426.171

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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
12  32  3
13  24  3
15  35  3
16  36  3
9  20  3

$$$$
3036239
  -OEChem-03101714302D

 65 68  0     1  0  0  0  0  0999 V2000
    5.0182   -1.2089    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0319    0.2814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950   -0.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9229   -1.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622   -0.4921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8566    1.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8409    2.9003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.9749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -1.9749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -2.4749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -1.9749    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3393   -0.6702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271   -0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -2.4818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610   -0.9749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -2.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -1.4749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5431   -3.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -3.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -4.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -1.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163   -1.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1493   -0.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -2.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -4.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465    0.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7538    2.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5638    3.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4610    4.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -2.8201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -2.8942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610   -0.3549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -2.8466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -2.5889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2046   -2.0272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -4.0968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -3.4009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.6451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -4.5201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -4.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -1.4510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -1.4356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005   -1.3319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2087   -0.9552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320   -1.7470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4476    0.7414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -1.8603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -2.5470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    0.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -4.6931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2329   -2.0118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7757    1.4686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4502    0.7410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8346    2.5207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1601    3.2482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0777    4.1368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972    4.6898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8443    4.0093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
 13  2  1  6  0  0  0
  2 53  1  0  0  0  0
 16  3  1  1  0  0  0
  3 56  1  0  0  0  0
 18  4  1  6  0  0  0
  4 58  1  0  0  0  0
  5 25  2  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 28  2  0  0  0  0
  8 30  2  0  0  0  0
  9 10  1  0  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 33  1  6  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 34  1  1  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 21  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  1  0  0  0
 16 37  1  0  0  0  0
 17 18  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
 19 22  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  2  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 26  1  0  0  0  0
 23 48  1  0  0  0  0
 23 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 29  1  0  0  0  0
 26 28  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
 27 57  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 61  1  0  0  0  0
 31 62  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3036239

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
886

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OQAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGwAACAAAD1SggAICCAAABgCIAqDSCAIAAAAgAAAACAFAAEgBEBYAAQQCQAAFoAAJAQPI7PTPgAAAAAAAAADAAAYAADAAAYAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-[(8S,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] propanoate

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

> <PUBCHEM_IUPAC_NAME>
[2-[(8S,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H33FO7/c1-4-20(30)32-12-19(29)24(31)17(27)10-16-15-6-5-13-9-14(26)7-8-21(13,2)23(15,25)18(28)11-22(16,24)3/h9,15-18,27-28,31H,4-8,10-12H2,1-3H3/t15-,16-,17+,18-,21-,22-,23?,24-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UKUCKBKKOVCOJJ-KFDFKENLSA-N

> <PUBCHEM_XLOGP3>
1.4

> <PUBCHEM_EXACT_MASS>
452.221

> <PUBCHEM_MOLECULAR_FORMULA>
C24H33FO7

> <PUBCHEM_MOLECULAR_WEIGHT>
452.519

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)CCC43C)F)O)C)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)OCC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H](C3([C@H]2CCC4=CC(=O)CC[C@@]43C)F)O)C)O)O

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
452.221

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  1  3
10  33  6
11  34  5
15  24  5
13  2  6
16  3  5
18  4  6
9  20  5

$$$$
579109
  -OEChem-03101714302D

 48 52  0     1  0  0  0  0  0999 V2000
    8.1862    2.3686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.2296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7847    2.1983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.2705    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3931    0.7295    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271   -0.7705    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610   -0.2705    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3393    1.0343    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3393   -0.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -0.7773    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9229    0.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271    1.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2949    1.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8334    1.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.1157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.1898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.1545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1882    1.0784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.1421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -0.8844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.1852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.6443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.3924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.6965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271    1.8496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0218    2.2695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6987    1.5428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.8157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.8126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.2534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.2688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.2179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.8427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.1559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.8425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.9886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.8496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 20  1  0  0  0  0
  2 16  1  0  0  0  0
  2 48  1  0  0  0  0
  3 20  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 10  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
  9 28  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 21  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 18  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  2  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
 17 18  1  0  0  0  0
 17 23  2  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 40  1  0  0  0  0
 19 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 24  1  0  0  0  0
 23 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
579109

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
704

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAaIAAAAwQIAAAAASAECAAAAAGgAACAAADwSggAICCAAABgCIAqDSCAAAAAAgIAAACAEAAEgAABIAAQACQAAEwAAIAQOKyPCPgAAAAAAAAAAAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H24O4/c1-19-7-6-12(21)8-11(19)2-3-13-14-4-5-15-18(23)24-10-20(14,15)9-16(22)17(13)19/h8-9,13-15,17,22H,2-7,10H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
OLUKNXPCEMQVMT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
328.167

> <PUBCHEM_MOLECULAR_FORMULA>
C20H24O4

> <PUBCHEM_MOLECULAR_WEIGHT>
328.408

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(=O)C=C1CCC3C2C(=CC45C3CCC4C(=O)OC5)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CCC(=O)C=C1CCC3C2C(=CC45C3CCC4C(=O)OC5)O

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.167

> <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>
30

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  21  3
5  25  3
6  14  3
7  26  3
8  27  3
9  28  3

$$$$
537166
  -OEChem-03101714302D

 54 58  0     1  0  0  0  0  0999 V2000
    2.1498   -1.3577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2474    2.3242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2096    3.5176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9629   -5.0539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8296    4.6904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0160   -0.8572    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8821   -0.3572    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1500   -0.3572    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8821    0.6428    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0160    1.1428    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0000   -1.8987    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1500    0.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2252    2.1146    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6191    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7921   -0.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2140    2.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8980   -2.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001   -1.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0480   -2.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500    1.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1224    3.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313   -3.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9064   -3.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9667   -4.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325    3.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6149    0.0734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.3571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6590    0.2981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9380    1.2254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394    0.5351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9845    0.8090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1556    1.6206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4037   -0.9654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.2788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8036    2.4094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0852    2.8241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0136   -2.4877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4101   -1.7949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8480   -1.8325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4356   -2.5160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600    2.1797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131    1.9528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8400    1.1058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0048   -1.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.8862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9952   -2.5110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4222   -3.3887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8133   -4.0846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4445   -3.8194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    2.9142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2033    3.1380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5287    3.8655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3319    5.0539    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 51  1  0  0  0  0
  3 22  2  0  0  0  0
  4 25  2  0  0  0  0
  5 26  1  0  0  0  0
  5 54  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 27  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  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 20  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11 21  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 18  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  2  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 23  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  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 50  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
537166

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
743

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAEgAAAYAAAAAwYIAABIAAAGDAAAAAGgAACAAAD1SggAICAAAABgCIAqBSAAIAAAAgAAAACAFAAEgAEBIAAQACQAAFwAAIAQPI7PzPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H28O5/c1-18-7-5-13(23)9-12(18)3-4-15-14-6-8-20(25,16(24)11-22)19(14,2)10-17-21(15,18)26-17/h9,14-15,17,22,25H,3-8,10-11H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
FJCQSIDXADHVFH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.9

> <PUBCHEM_EXACT_MASS>
360.194

> <PUBCHEM_MOLECULAR_FORMULA>
C21H28O5

> <PUBCHEM_MOLECULAR_WEIGHT>
360.45

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(=O)C=C1CCC3C24C(O4)CC5(C3CCC5(C(=O)CO)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CCC(=O)C=C1CCC3C24C(O4)CC5(C3CCC5(C(=O)CO)O)C

> <PUBCHEM_CACTVS_TPSA>
87.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
360.194

> <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>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
6  1  3
10  20  3
11  21  3
13  22  3
7  27  3
8  28  3
9  29  3

$$$$
440707
  -OEChem-03101714302D

 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  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
    9.7146    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
  9  1  1  6  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  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 10  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 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 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>
440707

> <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>
(8R,9S,10R,13S,14S,17R)-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>
(8R,9S,10R,13S,14S,17R)-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>
(8R,9S,10R,13S,14S,17R)-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>
(8R,9S,10R,13S,14S,17R)-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>
(8R,9S,10R,13S,14S,17R)-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/t15-,16+,17+,19+,20+,21+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WHBHBVVOGNECLV-OBQKJFGGSA-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>
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(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>
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>
9  1  6
10  20  5
5  16  5
6  26  6
7  27  5
8  28  6

$$$$
256277
  -OEChem-03101714302D

 55 58  0     1  0  0  0  0  0999 V2000
    4.7950    0.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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  2  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
    6.5271    0.7792    0.0000 C   0  0  0  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
    5.6610    0.2792    0.0000 C   0  0  1  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
    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
    7.9018    1.0232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.8992    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
    4.7950    1.3992    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
 12  1  1  6  0  0  0
  1 51  1  0  0  0  0
  2 21  2  0  0  0  0
  3 24  2  0  0  0  0
  4 25  1  0  0  0  0
  4 55  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 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 14  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 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  1  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 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 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
M  END
> <PUBCHEM_COMPOUND_CID>
256277

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
638

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAIAAAAgAAAACAFAAEgAEBIAAQAAQAAEgAAIAQOIzPDPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,11R,13S,14S,17S)-11-hydroxy-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,11R,13S,14S,17S)-11-hydroxy-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,11R,13S,14S,17S)-11-hydroxy-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,11R,13S,14S,17S)-10,13-dimethyl-11-oxidanyl-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,11R,13S,14S,17S)-17-glycoloyl-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/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17+,19+,20-,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OMFXVFTZEKFJBZ-IIJALIKYSA-N

> <PUBCHEM_XLOGP3>
1.9

> <PUBCHEM_EXACT_MASS>
346.214

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30O4

> <PUBCHEM_MOLECULAR_WEIGHT>
346.467

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)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@@H]4C(=O)CO)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>
20

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  1  6
11  21  5
5  26  6
6  17  5
7  27  5
8  28  6
9  20  5

$$$$
255846
  -OEChem-03101714302D

 60 63  0     1  0  0  0  0  0999 V2000
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    7.9821    1.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391    2.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5855    1.6386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.2353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931   -1.2353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -1.7353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -1.2353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -1.7421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    0.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393    0.0695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610   -0.2353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -2.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -3.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -1.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -0.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    2.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2283    3.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -2.0805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -2.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.8103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    0.7397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    0.7397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    0.5088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.3847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -2.1069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.8492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -3.3572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -2.6613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -1.1500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    0.7647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.3847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    0.7647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -3.7805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -3.7774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -0.7114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -0.6960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -0.7469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635   -0.1222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.7374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -1.1207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.8074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    0.8847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.9534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490    0.6065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    1.1388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8176    3.1408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4209    3.9228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6390    3.5261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  1  0  0  0
  1 54  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 11  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 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 13  1  0  0  0  0
  9 31  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 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 22  1  1  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 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 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 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>
255846

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
739

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICCAAABgCIAqDSCAIAAAAgAAAACAFAAEgAEBIAAQQCQAAEgAAIAQOIzPDPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-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] acetate

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H32O5/c1-13(24)28-12-20(27)18-7-6-17-16-5-4-14-10-15(25)8-9-22(14,2)21(16)19(26)11-23(17,18)3/h10,16-19,21,26H,4-9,11-12H2,1-3H3/t16-,17-,18+,19-,21+,22-,23-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WKQCPUMQBMFPLC-ZWFCQKKLSA-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)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OCC(=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>
80.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
388.225

> <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>
13  1  5
10  21  5
12  22  5
6  17  5
7  29  6
8  30  5
9  31  6

$$$$
254633
  -OEChem-03101714302D

 57 60  0     1  0  0  0  0  0999 V2000
    8.0319    2.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489   -2.8236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465    3.1315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8722    2.3149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.2457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931    0.2457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.2543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610    0.2457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    1.5504    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -0.2612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.2457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -0.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -1.8236    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8242    0.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1493    2.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -1.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    1.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -0.5995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -0.6736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.6707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    2.2206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    2.2206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.8657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -0.6260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -0.3683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.3310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    1.1604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -1.8762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.1803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    2.2457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.8657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    2.2457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087   -2.1346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.7696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.7340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    1.3588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.7436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4476    2.9620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718    0.3603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.3264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    2.3657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.4725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1871   -3.1315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7146    1.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5074    1.2970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4382    2.0617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
  1 49  1  0  0  0  0
 14  2  1  1  0  0  0
  2 52  1  0  0  0  0
 20  3  1  6  0  0  0
  3 54  1  0  0  0  0
  4 23  2  0  0  0  0
  5 26  2  0  0  0  0
  6 27  1  0  0  0  0
  6 57  1  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 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 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  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 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 20  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
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  2  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 55  1  0  0  0  0
 27 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
254633

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
716

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAAD1SggAICAAAAAgCIAqBSAAIAAAAgAAAACAFAAEgAFBIAAQAAUAAFgAAIEQPI7PTPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6S,8S,9S,10R,11S,13S,14S,17R)-6,11,17-trihydroxy-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>
(6S,8S,9S,10R,11S,13S,14S,17R)-6,11,17-trihydroxy-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>
(6S,8S,9S,10R,11S,13S,14S,17R)-6,11,17-trihydroxy-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>
(6S,8S,9S,10R,11S,13S,14S,17R)-10,13-dimethyl-6,11,17-tris(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>
(6S,8S,9S,10R,11S,13S,14S,17R)-17-glycoloyl-6,11,17-trihydroxy-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/C21H30O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h7,12-13,15-16,18,22,24-25,27H,3-6,8-10H2,1-2H3/t12-,13-,15-,16-,18+,19-,20-,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GNFTWPCIRXSCQF-HVIRSNARSA-N

> <PUBCHEM_XLOGP3>
0.3

> <PUBCHEM_EXACT_MASS>
378.204

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30O6

> <PUBCHEM_MOLECULAR_WEIGHT>
378.465

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(=O)C=C1C(CC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CCC(=O)C=C1[C@H](C[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O)O

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
378.204

> <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>
11  1  6
10  30  6
12  22  5
14  2  5
20  3  6
7  18  5
8  28  6
9  29  5

$$$$
228786
  -OEChem-03101714302D

 64 68  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
   10.6092   -0.1850    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
    6.4739    1.2154    0.0000 C   0  0  2  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
    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
    4.7390    2.3348    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
    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
    9.7997   -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
    6.0666   -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
    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
    5.3473    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
    5.8345    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
    7.0108    2.5255    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
    9.4525   -1.2858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2453   -1.2032    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
   10.3699   -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
   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
   11.1754   -0.4377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  6  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  1  0  0  0  0
  3 23  1  0  0  0  0
 16  4  1  1  0  0  0
  4 52  1  0  0  0  0
  5 22  2  0  0  0  0
  6 28  1  0  0  0  0
  6 64  1  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 15  1  0  0  0  0
  8 19  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 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 33  1  1  0  0  0
 11 14  1  0  0  0  0
 11 22  1  1  0  0  0
 12 16  1  0  0  0  0
 12 17  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  1  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
 17 20  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  1  0  0  0
 18 21  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
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  2  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 23 30  1  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 31  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 31  1  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  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>
228786

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
883

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OQAAAAAAAAAAAAAAAAAAAaIAAAAwYIAAAAASAGDAAAAAGwAACAAAD1SggAICCAAABgCIAqBSAAIAAAAgAAAACAFAAEgREBYAAQQiQAAFoAAOAQPI7PzPgAAAAAAAAADAAAYAADAAAYAADCAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H33FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h9,15-17,19,26,28H,5-8,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
TZFZVQNBXVBQDC-JNQJZLCISA-N

> <PUBCHEM_XLOGP3>
2.3

> <PUBCHEM_EXACT_MASS>
436.226

> <PUBCHEM_MOLECULAR_FORMULA>
C24H33FO6

> <PUBCHEM_MOLECULAR_WEIGHT>
436.52

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(OC2CC3C4CCC5=CC(=O)CCC5(C4(C(CC3(C2(O1)C(=O)CO)C)O)F)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3C[C@@H]5[C@]4(OC(O5)(C)C)C(=O)CO)C)O)F

> <PUBCHEM_CACTVS_TPSA>
93.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
436.226

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
12  1  6
10  33  5
11  22  5
14  36  5
17  25  5
16  4  5
8  19  5
9  32  6

$$$$
228785
  -OEChem-03101714302D

 57 60  0     1  0  0  0  0  0999 V2000
    5.0182   -0.2293    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0319    1.2610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    0.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9229   -0.4954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    0.4874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8566    2.4768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.0046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.9954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -1.4954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.9954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    0.3094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271    0.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -1.5022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610    0.0046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -1.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.4954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5431   -2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -2.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -3.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163   -0.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1493    0.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465    1.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.8406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.9147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    0.9796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    0.9796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.6246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.8670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.6093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2046   -1.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -3.1173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -2.4214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.0046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.6246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.0046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -3.5406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -3.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -0.4715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -0.4561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005   -0.3524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2087    0.0243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320   -0.7675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4476    1.7210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.8808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.5675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.1246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.7135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2329   -1.0323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7757    2.4482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4502    1.7206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7928    3.0935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
 12  2  1  6  0  0  0
  2 49  1  0  0  0  0
 15  3  1  1  0  0  0
  3 52  1  0  0  0  0
 17  4  1  6  0  0  0
  4 54  1  0  0  0  0
  5 24  2  0  0  0  0
  6 28  1  0  0  0  0
  6 57  1  0  0  0  0
  7 27  2  0  0  0  0
  8  9  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 29  1  6  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 30  1  1  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 20  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  1  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 21  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  2  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 25  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  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 28  1  0  0  0  0
 25 27  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 27  1  0  0  0  0
 26 53  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
228785

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
766

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OQAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGwAACAAAD1SggAICAAAAAgCIAqBSAAIAAAAgAAAACAFAAEgBEBYAAQAAQAAFoAAJAQPI7PTPgAAAAAAAAADAAAYAADAAAYAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-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,16R,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxy-1-oxoethyl)-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,16R,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-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,16R,17S)-9-fluoranyl-10,13-dimethyl-11,16,17-tris(oxidanyl)-17-(2-oxidanylethanoyl)-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,16R,17S)-9-fluoro-17-glycoloyl-11,16,17-trihydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H29FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h7,13-16,23,25-26,28H,3-6,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SXQQMCLQCSKJNC-OBYCQNJPSA-N

> <PUBCHEM_XLOGP3>
1

> <PUBCHEM_EXACT_MASS>
396.195

> <PUBCHEM_MOLECULAR_FORMULA>
C21H29FO6

> <PUBCHEM_MOLECULAR_WEIGHT>
396.455

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(=O)C=C1CCC3C2(C(CC4(C3CC(C4(C(=O)CO)O)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]3C[C@H]([C@@]4(C(=O)CO)O)O)C)O)F

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
396.195

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
11  1  6
10  30  5
14  23  5
12  2  6
15  3  5
17  4  6
8  19  5
9  29  6

$$$$
225609
  -OEChem-03101714302D

 61 64  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
    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
   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  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
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   11.7851    1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   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
 11  1  1  6  0  0  0
 12  2  1  6  0  0  0
  2 52  1  0  0  0  0
 15  3  1  1  0  0  0
  3 55  1  0  0  0  0
  4 24  2  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 27  2  0  0  0  0
  7 29  2  0  0  0  0
  8  9  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 31  1  6  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 32  1  1  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 24  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 20  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  1  0  0  0
 15 35  1  0  0  0  0
 16 17  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
 18 21  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
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  2  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 25  1  0  0  0  0
 22 47  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
 23 51  1  0  0  0  0
 24 28  1  0  0  0  0
 25 27  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 27  1  0  0  0  0
 26 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  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>
225609

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
838

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OQAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGwAACAAAD1SggAICCAAABgCIAqDSCAIAAAAgAAAACAFAAEgAEBIAAQQCQAAFgAAIAQPIzPDPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SYWHXTATXSMDSB-GSLJADNHSA-N

> <PUBCHEM_XLOGP3>
1.7

> <PUBCHEM_EXACT_MASS>
422.21

> <PUBCHEM_MOLECULAR_FORMULA>
C23H31FO6

> <PUBCHEM_MOLECULAR_WEIGHT>
422.493

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OCC(=O)C1(CCC2C1(CC(C3(C2CCC4=CC(=O)CCC43C)F)O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OCC(=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)O

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
422.21

> <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>
11  1  6
10  32  5
14  23  5
12  2  6
15  3  5
8  19  5
9  31  6

$$$$
194212
  -OEChem-03101714302D

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 20 26  2  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 25  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 28  1  0  0  0  0
 25 27  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 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
 30 31  1  0  0  0  0
 30 33  2  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 33  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 33 67  1  0  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 35 68  1  0  0  0  0
 35 69  1  0  0  0  0
 35 70  1  0  0  0  0
 36 74  1  0  0  0  0
 36 75  1  0  0  0  0
 36 76  1  0  0  0  0
 37 77  1  0  0  0  0
 37 78  1  0  0  0  0
 37 79  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
194212

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1090

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAAAAAAAAAAAAAAAAAAAYIAAAAwYIAAAAAAAGDAAAAAHgAECAAAD5yhgAICCAIQBgCIAqDSCAKAAAAgAAAgCAFAAEgAFBoAIQQGUAAGgACIIYOIzPDPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-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] 1-hydroxy-2,2,5,5-tetramethyl-pyrrole-3-carboxylate

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-[(8S,9S,10R,11S,13S,14S,17S)-10,13-dimethyl-11-oxidanyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] 2,2,5,5-tetramethyl-1-oxidanyl-pyrrole-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-hydroxy-2,2,5,5-tetramethyl-3-pyrroline-3-carboxylic acid [2-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-keto-ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H43NO6/c1-27(2)14-22(28(3,4)31(27)36)26(35)37-16-24(34)21-10-9-20-19-8-7-17-13-18(32)11-12-29(17,5)25(19)23(33)15-30(20,21)6/h13-14,19-21,23,25,33,36H,7-12,15-16H2,1-6H3/t19-,20-,21+,23-,25+,29-,30-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CUDJDEFWCLVTEM-UMYAMQQBSA-N

> <PUBCHEM_XLOGP3>
3.2

> <PUBCHEM_EXACT_MASS>
513.309

> <PUBCHEM_MOLECULAR_FORMULA>
C30H43NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
513.675

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C=C(C(N1O)(C)C)C(=O)OCC(=O)C2CCC3C2(CC(C4C3CCC5=CC(=O)CCC45C)O)C)C

> <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@@H]4C(=O)COC(=O)C5=CC(N(C5(C)C)O)(C)C)C)O

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
513.309

> <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>
15  1  5
10  39  5
11  40  6
12  23  5
14  24  5
8  19  5
9  38  6

$$$$
193324
  -OEChem-03101714302D

 59 62  0     1  0  0  0  0  0999 V2000
   10.9176    2.3689    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    0.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    1.7503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391    2.1627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8961    2.5752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7114    3.3474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1239    1.3904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.2493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931   -1.2493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -1.7493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -1.2493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -1.7561    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    0.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393    0.0555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610   -0.2493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -1.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -2.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -3.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -1.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -0.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -2.0945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -2.1686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.8243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    0.7257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    0.7257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    0.4948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.3707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -2.1209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.8632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -3.3712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -2.6753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -1.1640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    0.7507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.3707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    0.7507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -3.7945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -3.7914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -0.7254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -0.7100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -0.7609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635   -0.1362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.7514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -1.1347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.8214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    0.8707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.9674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490    0.5925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    1.1248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0888    3.1645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
 16  2  1  1  0  0  0
  2 55  1  0  0  0  0
  3 25  2  0  0  0  0
  4 29  1  0  0  0  0
  5 28  2  0  0  0  0
  6 59  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  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 30  1  6  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 31  1  1  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 32  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 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 25  1  1  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 22  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  2  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 26  1  0  0  0  0
 23 48  1  0  0  0  0
 23 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 29  1  0  0  0  0
 26 28  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 28  1  0  0  0  0
 27 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>
193324

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
857

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OABAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAoCIAqBSADIAAAAgAAAACAFAAEgAEBIAAQAAQAAEgAAIAQOIzPDPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-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] hydrogen sulfate

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30O7S/c1-20-8-7-13(22)9-12(20)3-4-14-15-5-6-16(18(24)11-28-29(25,26)27)21(15,2)10-17(23)19(14)20/h9,14-17,19,23H,3-8,10-11H2,1-2H3,(H,25,26,27)/t14-,15-,16+,17-,19+,20-,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DWEMVKUDQCSHGT-HJTSIMOOSA-N

> <PUBCHEM_XLOGP3>
1.6

> <PUBCHEM_EXACT_MASS>
426.171

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30O7S

> <PUBCHEM_MOLECULAR_WEIGHT>
426.524

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)COS(=O)(=O)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@@H]4C(=O)COS(=O)(=O)O)C)O

> <PUBCHEM_CACTVS_TPSA>
126

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
426.171

> <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>
10  30  6
11  31  5
12  32  6
13  24  5
15  25  5
16  2  5
9  20  5

$$$$
160686
  -OEChem-03101714302D

 63 66  0     1  0  0  0  0  0999 V2000
    8.0319    2.3480    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
   10.8722    2.1609    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
   11.8879    0.7579    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  0  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
   11.7851    1.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5951    2.3390    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
    5.4490    1.6743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.9841    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
    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
   12.9586    1.8368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0973    2.7025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2315    2.8412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
  1 54  1  0  0  0  0
  2 22  2  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  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 25  1  6  0  0  0
 17 43  1  0  0  0  0
 18 24  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 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 27  1  0  0  0  0
 23 26  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 26  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
 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>
160686

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
784

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAAD0SggAICCAAABgCIAqDSCAIAAAAgAAAACAFAAEgAABIAAQQCQAAFgAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [2-[(6S,8R,9S,10R,13S,14S,17R)-17-hydroxy-3-keto-6,10,13-trimethyl-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/C24H34O5/c1-14-11-17-18(22(3)8-5-16(26)12-20(14)22)6-9-23(4)19(17)7-10-24(23,28)21(27)13-29-15(2)25/h12,14,17-19,28H,5-11,13H2,1-4H3/t14-,17+,18-,19-,22+,23-,24-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NTEWNLYJODFHQS-USTFCYDESA-N

> <PUBCHEM_XLOGP3>
2.9

> <PUBCHEM_EXACT_MASS>
402.241

> <PUBCHEM_MOLECULAR_FORMULA>
C24H34O5

> <PUBCHEM_MOLECULAR_WEIGHT>
402.531

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2C(CCC3(C2CCC3(C(=O)COC(=O)C)O)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)COC(=O)C)O)C)[C@@]4(C1=CC(=O)CC4)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>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  1  6
10  21  5
17  25  6
6  30  6
7  19  5
8  31  5
9  32  6

$$$$
159273
  -OEChem-03101714302D

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    7.9821    0.7881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391    1.2006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4960    3.7203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8496    4.2584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8242   -2.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8680   -3.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    0.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    1.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2068    2.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5175    3.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -3.0566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3972   -1.7864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256   -0.2365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285   -0.2365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018   -0.4673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610   -0.5914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -3.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -2.8254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -4.3333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -3.6374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -2.1262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -1.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131   -0.2114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.4086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731   -0.2114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -4.7566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -4.7536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -1.6875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -1.6722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -1.7231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635   -1.0983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -1.7135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -2.0968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -2.7835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950   -0.0914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -4.9296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490   -0.3696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    0.1627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2077    2.9770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    2.4447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2274    1.9439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8206    2.4762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6886    4.3096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  1  0  0  0
  1 58  1  0  0  0  0
  2 24  2  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 27  2  0  0  0  0
  5 29  2  0  0  0  0
  6 32  1  0  0  0  0
  6 66  1  0  0  0  0
  7 32  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  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 33  1  6  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 34  1  1  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 35  1  6  0  0  0
 12 20  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  1  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 24  1  1  0  0  0
 14 38  1  0  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 21  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 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  2  0  0  0  0
 21 49  1  0  0  0  0
 21 50  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 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 28  1  0  0  0  0
 25 27  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 27  1  0  0  0  0
 26 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
 30 31  1  0  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
 31 32  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
159273

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
860

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICCAAABgCIAqDSCAIAAAAgAAAACAFAAEgAEBIAAQQCQAAEgAAIAQPLzPDPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[2-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-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]-4-oxo-butanoic acid

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H34O7/c1-24-10-9-15(26)11-14(24)3-4-16-17-5-6-18(25(17,2)12-19(27)23(16)24)20(28)13-32-22(31)8-7-21(29)30/h11,16-19,23,27H,3-10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18+,19-,23+,24-,25-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KEECMXYFGNWLEA-BIGDRKAKSA-N

> <PUBCHEM_XLOGP3>
1.9

> <PUBCHEM_EXACT_MASS>
446.23

> <PUBCHEM_MOLECULAR_FORMULA>
C25H34O7

> <PUBCHEM_MOLECULAR_WEIGHT>
446.54

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)COC(=O)CCC(=O)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@@H]4C(=O)COC(=O)CCC(=O)O)C)O

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
446.23

> <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>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  1  5
10  34  5
11  35  6
12  23  5
14  24  5
8  19  5
9  33  6

$$$$
126088
  -OEChem-03101714302D

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   19.2665    4.6091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9427    6.2666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3495    5.7343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9624    5.2335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5556    5.7658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2319    7.4233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6387    6.8910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2516    6.3902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8448    6.9225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1310    7.7678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7343    8.5497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9523    8.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  1  0  0  0
  1 70  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 11  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 45  1  6  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 46  1  1  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 47  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 13  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  1  0  0  0
 12 50  1  0  0  0  0
 13 51  1  0  0  0  0
 14 15  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 16 19  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  2  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 20 23  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  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 26  1  0  0  0  0
 23 25  1  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 24 25  1  0  0  0  0
 24 71  1  0  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 29 30  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 30 31  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 31 32  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
 32 33  1  0  0  0  0
 32 82  1  0  0  0  0
 32 83  1  0  0  0  0
 33 34  1  0  0  0  0
 33 84  1  0  0  0  0
 33 85  1  0  0  0  0
 34 35  1  0  0  0  0
 34 86  1  0  0  0  0
 34 87  1  0  0  0  0
 35 36  1  0  0  0  0
 35 88  1  0  0  0  0
 35 89  1  0  0  0  0
 36 37  1  0  0  0  0
 36 90  1  0  0  0  0
 36 91  1  0  0  0  0
 37 38  1  0  0  0  0
 37 92  1  0  0  0  0
 37 93  1  0  0  0  0
 38 39  1  0  0  0  0
 38 94  1  0  0  0  0
 38 95  1  0  0  0  0
 39 40  1  0  0  0  0
 39 96  1  0  0  0  0
 39 97  1  0  0  0  0
 40 41  1  0  0  0  0
 40 98  1  0  0  0  0
 40 99  1  0  0  0  0
 41 42  1  0  0  0  0
 41100  1  0  0  0  0
 41101  1  0  0  0  0
 42 43  1  0  0  0  0
 42102  1  0  0  0  0
 42103  1  0  0  0  0
 43 44  1  0  0  0  0
 43104  1  0  0  0  0
 43105  1  0  0  0  0
 44106  1  0  0  0  0
 44107  1  0  0  0  0
 44108  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
126088

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
985

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
20

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICCAAABgCIAqDSCAIAAAAgAAAACAFAAEgAEBIAAQQCQAAEgAAIAQOIzPDPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-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] octadecanoate

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C39H64O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36(43)44-28-35(42)33-23-22-32-31-21-20-29-26-30(40)24-25-38(29,2)37(31)34(41)27-39(32,33)3/h26,31-34,37,41H,4-25,27-28H2,1-3H3/t31-,32-,33+,34-,37+,38-,39-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PHVSFSOUKNEKMJ-YHXIKRRLSA-N

> <PUBCHEM_XLOGP3>
10.9

> <PUBCHEM_EXACT_MASS>
612.475

> <PUBCHEM_MOLECULAR_FORMULA>
C39H64O5

> <PUBCHEM_MOLECULAR_WEIGHT>
612.936

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC(=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>
80.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
612.475

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <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  21  5
12  22  5
6  17  5
7  45  6
8  46  5
9  47  6

$$$$
95574
  -OEChem-03101714302D

 64 68  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
   10.6092   -0.1850    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
    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  3  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    0.7363    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
    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
    4.7390    2.3348    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
    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
    9.7997   -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
    5.9728   -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
    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
    7.4204   -2.4261    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
    5.3473    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
    5.8345    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
    7.0108    2.5255    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
    9.4525   -1.2858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2453   -1.2032    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
   11.1754   -0.4377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  1  0  0  0  0
  3 23  1  0  0  0  0
  4 16  1  0  0  0  0
  4 52  1  0  0  0  0
  5 22  2  0  0  0  0
  6 28  1  0  0  0  0
  6 64  1  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 15  1  0  0  0  0
  8 19  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 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  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
 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
 17 20  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 21  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
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  2  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 23 30  1  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 31  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 31  1  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  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
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
95574

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
883

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OQAAAAAAAAAAAAAAAAAAAaIAAAAwYIAAAAASAGDAAAAAGwAACAAAD1SggAICCAAABgCIAqBSAAIAAAAgAAAACAFAAEgREBYAAQQiQAAFoAAOAQPI7PzPgAAAAAAAAADAAAYAADAAAYAADCAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H33FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h9,15-17,19,26,28H,5-8,10-12H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
TZFZVQNBXVBQDC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.3

> <PUBCHEM_EXACT_MASS>
436.226

> <PUBCHEM_MOLECULAR_FORMULA>
C24H33FO6

> <PUBCHEM_MOLECULAR_WEIGHT>
436.52

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(OC2CC3C4CCC5=CC(=O)CCC5(C4(C(CC3(C2(O1)C(=O)CO)C)O)F)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(OC2CC3C4CCC5=CC(=O)CCC5(C4(C(CC3(C2(O1)C(=O)CO)C)O)F)C)C

> <PUBCHEM_CACTVS_TPSA>
93.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
436.226

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
12  1  3
10  18  3
11  22  3
14  13  3
17  25  3
16  4  3
8  19  3
9  13  3

$$$$
31378
  -OEChem-03101714302D

 56 59  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
    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
   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  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
   11.4382    1.4222    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 49  1  0  0  0  0
 14  3  1  1  0  0  0
  3 52  1  0  0  0  0
  4 23  2  0  0  0  0
  5 27  1  0  0  0  0
  5 56  1  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>
31378

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
734

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OQAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGwAACAAAD1SggAICAAAAAgCIAqBSAAIAAAAgAAAACAFAAEgAEBIAAQAAQAAFgAAIAQPIzPDPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-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-11,17-dihydroxy-17-(2-hydroxy-1-oxoethyl)-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-11,17-dihydroxy-17-(2-hydroxyacetyl)-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-10,13-dimethyl-11,17-bis(oxidanyl)-17-(2-oxidanylethanoyl)-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-glycoloyl-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/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AAXVEMMRQDVLJB-BULBTXNYSA-N

> <PUBCHEM_XLOGP3>
1.7

> <PUBCHEM_EXACT_MASS>
380.2

> <PUBCHEM_MOLECULAR_FORMULA>
C21H29FO5

> <PUBCHEM_MOLECULAR_WEIGHT>
380.456

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(=O)C=C1CCC3C2(C(CC4(C3CCC4(C(=O)CO)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)CO)O)C)O)F

> <PUBCHEM_CACTVS_TPSA>
94.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
380.2

> <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>
10  1  6
13  22  5
11  2  6
14  3  5
7  18  5
8  28  6
9  29  5

$$$$
14437
  -OEChem-03101714302D

 60 63  0     1  0  0  0  0  0999 V2000
    4.7950    0.2647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    1.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391    2.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5855    1.6386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.2353    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3931   -1.2353    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271   -1.7353    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610   -1.2353    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7510   -1.7421    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271    0.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393    0.0695    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610   -0.2353    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3393   -1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -2.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -3.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -1.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -0.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    2.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2283    3.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4587   -1.8518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0664   -2.0411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1980   -0.9253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    0.7397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    0.7397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    0.5088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.3847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -2.1069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.8492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -3.3572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -2.6613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -1.1500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    0.7647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.3847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    0.7647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -3.7805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -3.7774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -0.7114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -0.6960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -0.7469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635   -0.1222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.7374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -1.1207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.8074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    0.8847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.9534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490    0.6065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    1.1388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8176    3.1408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4209    3.9228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6390    3.5261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 54  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 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 29  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 13  1  0  0  0  0
  9 31  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  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 22  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 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 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 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>
14437

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
739

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICCAAABgCIAqDSCAIAAAAgAAAACAFAAEgAEBIAAQQCQAAEgAAIAQOIzPDPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-(11-hydroxy-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] acetate

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H32O5/c1-13(24)28-12-20(27)18-7-6-17-16-5-4-14-10-15(25)8-9-22(14,2)21(16)19(26)11-23(17,18)3/h10,16-19,21,26H,4-9,11-12H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
WKQCPUMQBMFPLC-UHFFFAOYSA-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)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OCC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C

> <PUBCHEM_CACTVS_TPSA>
80.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
388.225

> <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>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  1  3
10  21  3
12  22  3
6  17  3
7  14  3
8  15  3
9  13  3

$$$$
13126
  -OEChem-03101714302D

 68 71  0     1  0  0  0  0  0999 V2000
    7.9821    1.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391    1.7014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5855    1.1634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -1.7105    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3931   -0.7105    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271   -2.2105    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610   -1.7105    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7510   -2.2174    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3393   -0.4058    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271   -0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610   -0.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -2.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -1.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -3.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -3.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -3.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -1.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -1.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    0.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -2.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    1.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2283    2.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5390    3.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1788    2.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2778    3.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -2.5558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -2.6298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -1.2855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7396    0.1965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    0.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    0.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490   -0.1279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504   -0.8182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -2.5822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -2.3245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -1.6253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.7958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -3.8324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -3.1366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    0.2895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.9095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    0.2895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -4.2558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -4.2527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -1.1866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -1.1713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -1.2222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635   -0.5974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -1.2126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -1.5960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -2.2826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -4.4287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490    0.1313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    0.6636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4704    3.7582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6885    3.3615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0852    2.5795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1283    3.6161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7316    4.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9496    4.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9862    1.9582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7681    2.3549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3714    3.1368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  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 31  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 15  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 33  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  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 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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  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
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13126

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
787

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAAAAAADwSggAICCAAABACIAqDSCAIAAAAgAAAACAFAAEgAABIAAQQCAAAEgAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[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] 2,2-dimethylpropanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2,2-dimethylpropanoic acid [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] ester

> <PUBCHEM_IUPAC_NAME>
[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] 2,2-dimethylpropanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[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] 2,2-dimethylpropanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2-dimethylpropionic acid [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] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H38O4/c1-24(2,3)23(29)30-15-22(28)21-9-8-19-18-7-6-16-14-17(27)10-12-25(16,4)20(18)11-13-26(19,21)5/h14,18-21H,6-13,15H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
VVOIQBFMTVCINR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.5

> <PUBCHEM_EXACT_MASS>
414.277

> <PUBCHEM_MOLECULAR_FORMULA>
C26H38O4

> <PUBCHEM_MOLECULAR_WEIGHT>
414.586

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2C(=O)COC(=O)C(C)(C)C)CCC4=CC(=O)CCC34C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CCC3C(C1CCC2C(=O)COC(=O)C(C)(C)C)CCC4=CC(=O)CCC34C

> <PUBCHEM_CACTVS_TPSA>
60.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.277

> <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>
10  34  3
5  31  3
6  16  3
7  32  3
8  33  3
9  20  3

$$$$
10572
  -OEChem-03101714302D

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    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
   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  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  2  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
    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  3  0  0  0  0  0  0  0  0  0
    5.6610    0.6062    0.0000 C   0  0  3  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
   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
    6.9256    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    1.4562    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
   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
 11  1  1  6  0  0  0
  2 12  1  0  0  0  0
  2 52  1  0  0  0  0
  3 15  1  0  0  0  0
  3 55  1  0  0  0  0
  4 24  2  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 27  2  0  0  0  0
  7 29  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 24  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 20  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  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
 18 21  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
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  2  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 25  1  0  0  0  0
 22 47  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
 23 51  1  0  0  0  0
 24 28  1  0  0  0  0
 25 27  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 27  1  0  0  0  0
 26 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  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>
10572

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
838

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OQAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGwAACAAAD1SggAICCAAABgCIAqDSCAIAAAAgAAAACAFAAEgAEBIAAQQCQAAFgAAIAQPIzPDPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16?,17?,18?,20?,21?,22?,23-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SYWHXTATXSMDSB-NAMLDHCASA-N

> <PUBCHEM_XLOGP3>
1.7

> <PUBCHEM_EXACT_MASS>
422.21

> <PUBCHEM_MOLECULAR_FORMULA>
C23H31FO6

> <PUBCHEM_MOLECULAR_WEIGHT>
422.493

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OCC(=O)C1(CCC2C1(CC(C3(C2CCC4=CC(=O)CCC43C)F)O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OCC(=O)C1(CCC2C1(CC([C@]3(C2CCC4=CC(=O)CCC43C)F)O)C)O

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
422.21

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  1  6
10  32  3
12  24  3
14  23  3
15  35  3
8  19  3
9  31  3

$$$$
9782
  -OEChem-03101714302D

 57 60  0     1  0  0  0  0  0999 V2000
    5.0182   -0.2293    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0319    1.2610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    0.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    0.4874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8566    2.4768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.0046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.9954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -1.4954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.9954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    0.3094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393   -1.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271    0.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.4954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610    0.0046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7510   -1.5022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5431   -2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -3.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -2.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1493    0.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9229   -0.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163   -0.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465    1.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.8406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.9147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.8670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.6093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    0.9796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    0.9796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2046   -1.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.6246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -3.1173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -2.4214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.0046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.6246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.0046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -3.5406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -3.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9229   -1.1154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5429   -0.4954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9229    0.1246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005   -0.3524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2087    0.0243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320   -0.7675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4476    1.7210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8361   -0.3183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.1246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.7135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7757    2.4482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4502    1.7206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430   -1.1499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7928    3.0935    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 50  1  0  0  0  0
 15  3  1  1  0  0  0
  3 52  1  0  0  0  0
  4 21  2  0  0  0  0
  5 26  1  0  0  0  0
  5 57  1  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 13  1  0  0  0  0
  7 18  1  1  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  6  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 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 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 22  1  1  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 20  1  0  0  0  0
 16 23  1  1  0  0  0
 16 24  1  0  0  0  0
 17 19  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 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 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 27  2  0  0  0  0
 24 51  1  0  0  0  0
 25 28  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
 27 28  1  0  0  0  0
 27 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9782

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
805

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OQAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGwAACAAAD1SggAICAAAAAgCIAqBSAAIAAAAgAAAICAFAAEgAEBIAAQAAQAAFgAAIAYPIzPDPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

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

> <PUBCHEM_IUPAC_NAME>
(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-17-glycoloyl-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UREBDLICKHMUKA-DVTGEIKXSA-N

> <PUBCHEM_XLOGP3>
1.9

> <PUBCHEM_EXACT_MASS>
392.2

> <PUBCHEM_MOLECULAR_FORMULA>
C22H29FO5

> <PUBCHEM_MOLECULAR_WEIGHT>
392.467

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C

> <PUBCHEM_CACTVS_TPSA>
94.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.2

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  1  6
14  22  5
16  23  5
11  2  6
15  3  5
7  18  5
8  29  6
9  30  5

$$$$
9053
  -OEChem-03101714302D

 56 59  0     1  0  0  0  0  0999 V2000
    5.6489   -3.3046    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.2647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    2.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391    3.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.7647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.2353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.7353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.2353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    1.0694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -0.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271    1.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.2647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610    0.7647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7510   -0.7421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5431   -1.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.3046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7430   -1.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    2.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9229    0.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    2.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.0805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.1897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    1.5088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.1069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -0.8493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.7396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.7396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2046   -0.2876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.3847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.3572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.6613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.7647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.3847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.7647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087   -2.6156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9229   -0.3553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5429    0.2647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9229    0.8847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.2530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.8778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.2626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8361    0.4418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.8847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.9535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490    1.6065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    2.1388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430   -0.3898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    3.3046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  6  0  0  0
 14  2  1  1  0  0  0
  2 51  1  0  0  0  0
  3 20  2  0  0  0  0
  4 25  1  0  0  0  0
  4 56  1  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 12  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 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 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 30  1  6  0  0  0
 10 13  1  0  0  0  0
 10 20  1  1  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 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 21  1  6  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 19  1  0  0  0  0
 15 22  1  1  0  0  0
 15 23  1  0  0  0  0
 16 18  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
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  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 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 26  2  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
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 27  1  0  0  0  0
 26 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9053

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
743

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OQAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGwAACAAADxSggAICAAAAAgCIAqBSAAIAAAAgAAAICAFAAEgAEBIAAQAAQAAEgAAIAYOIzPDPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H29FO4/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-21(15,2)20(13)17(26)9-22(14,3)19(11)18(27)10-24/h4-5,7,11,13-14,16-17,19-20,24,26H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19-,20-,21+,22+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GAKMQHDJQHZUTJ-ULHLPKEOSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
376.205

> <PUBCHEM_MOLECULAR_FORMULA>
C22H29FO4

> <PUBCHEM_MOLECULAR_WEIGHT>
376.468

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2C3CC(C4=CC(=O)C=CC4(C3C(CC2(C1C(=O)CO)C)O)C)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@H]3[C@H](C[C@@]2([C@H]1C(=O)CO)C)O)C)F

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.205

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
18  1  6
10  20  5
13  21  6
15  22  5
14  2  5
6  17  5
7  28  6
8  29  5
9  30  6

$$$$
6166
  -OEChem-03101714302D

 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

$$$$
5952
  -OEChem-03101714302D

 59 62  0     1  0  0  0  0  0999 V2000
    7.9821    1.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391    2.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5855    1.6386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -1.2353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931   -0.2353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271   -1.7353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -1.2353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -1.7421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    0.0695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    0.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610   -0.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -2.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -3.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -1.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -0.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    2.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2283    3.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -2.0805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -2.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.8103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    0.5088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    0.7397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    0.7397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    0.3473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504   -0.3429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -2.1069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.8492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -1.1500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -3.3572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -2.6613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    0.7647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.3847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    0.7647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -3.7805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -3.7774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -0.7114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -0.6960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -0.7469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635   -0.1222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.7374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -1.1207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.8074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.9534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490    0.6065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    1.1388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8176    3.1408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4209    3.9228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6390    3.5261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  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 16  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 17  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 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 23  2  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
 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>
5952

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
707

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAAAAAADwSggAICCAAABACIAqDSCAIAAAAgAAAACAFAAEgAABIAAQQCAAAEgAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-[(8S,9S,10R,13S,14S,17S)-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] acetate

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-[(8S,9S,10R,13S,14S,17S)-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] ethanoate

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H32O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h12,17-20H,4-11,13H2,1-3H3/t17-,18-,19-,20+,22-,23-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VPGRYOFKCNULNK-ACXQXYJUSA-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)OCC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OCC(=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>
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>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  21  5
5  28  6
6  16  5
7  29  5
8  30  6
9  20  5

$$$$
5876
  -OEChem-03101714302D

 54 57  0     1  0  0  0  0  0999 V2000
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    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
   10.8722    2.1609    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  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
    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
    7.3931    2.0917    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
    9.1493    1.9828    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
    3.8242    0.1490    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
   10.0622    1.5745    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
    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
    6.3972    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
    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
    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
    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
    5.1087   -2.2886    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
    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
    3.8100   -2.6264    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
    2.3430   -0.0628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4382    1.9078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 19  1  1  6  0  0  0
 11  2  1  6  0  0  0
  2 48  1  0  0  0  0
 13  3  1  1  0  0  0
  3 49  1  0  0  0  0
  4 21  2  0  0  0  0
  5 25  1  0  0  0  0
  5 54  1  0  0  0  0
  6 27  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 14  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 15  1  0  0  0  0
 10 30  1  6  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 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 20  1  0  0  0  0
 15 22  1  1  0  0  0
 15 23  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  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
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 26  2  0  0  0  0
 23 47  1  0  0  0  0
 24 27  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 27  1  0  0  0  0
 26 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5876

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
760

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OQAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGwAACAAAD1SggAICAAAAAgCIAqBSAAIAAAAgAAAICAFAAEgAEBIAAQAAQAAFgAAIAYPIzPDPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6S,8S,9S,10R,11S,13S,14S,17R)-6-fluoro-17-glycoloyl-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H27FO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15-16,18,23,25,27H,4,6,8-10H2,1-2H3/t12-,13-,15-,16-,18+,19-,20-,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MYYIMZRZXIQBGI-HVIRSNARSA-N

> <PUBCHEM_XLOGP3>
1.4

> <PUBCHEM_EXACT_MASS>
378.184

> <PUBCHEM_MOLECULAR_FORMULA>
C21H27FO5

> <PUBCHEM_MOLECULAR_WEIGHT>
378.44

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CC(C3C(C1CCC2(C(=O)CO)O)CC(C4=CC(=O)C=CC34C)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)C[C@@H](C4=CC(=O)C=C[C@]34C)F)O

> <PUBCHEM_CACTVS_TPSA>
94.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
378.184

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
19  1  6
10  30  6
15  22  5
11  2  6
13  3  5
7  18  5
8  28  6
9  29  5

$$$$
5753
  -OEChem-03101714302D

 55 58  0     1  0  0  0  0  0999 V2000
    4.7950    0.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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  2  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
    6.5271    0.7792    0.0000 C   0  0  0  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
    5.6610    0.2792    0.0000 C   0  0  2  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
    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
    7.9018    1.0232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.8992    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
    4.7950    1.3992    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
 12  1  1  1  0  0  0
  1 51  1  0  0  0  0
  2 21  2  0  0  0  0
  3 24  2  0  0  0  0
  4 25  1  0  0  0  0
  4 55  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 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 14  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 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  1  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 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 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
M  END
> <PUBCHEM_COMPOUND_CID>
5753

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
638

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAIAAAAgAAAACAFAAEgAEBIAAQAAQAAEgAAIAQOIzPDPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-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,11S,13S,14S,17S)-11-hydroxy-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,11S,13S,14S,17S)-11-hydroxy-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,11S,13S,14S,17S)-10,13-dimethyl-11-oxidanyl-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,11S,13S,14S,17S)-17-glycoloyl-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/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OMFXVFTZEKFJBZ-HJTSIMOOSA-N

> <PUBCHEM_XLOGP3>
1.9

> <PUBCHEM_EXACT_MASS>
346.214

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30O4

> <PUBCHEM_MOLECULAR_WEIGHT>
346.467

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)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@@H]4C(=O)CO)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>
20

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  1  5
11  21  5
5  26  6
6  17  5
7  27  5
8  28  6
9  20  5

$$$$
5744
  -OEChem-03101714302D

 61 64  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
   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  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
   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
    5.6610    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
   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
 11  1  1  6  0  0  0
  1 52  1  0  0  0  0
 14  2  1  1  0  0  0
  2 55  1  0  0  0  0
  3 23  2  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  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
 10 32  1  6  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 33  1  0  0  0  0
 12 34  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 35  1  0  0  0  0
 15 16  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 20  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
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  2  0  0  0  0
 20 45  1  0  0  0  0
 20 46  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 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  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 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>
5744

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
786

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAAD1SggAICCAAABgCIAqDSCAIAAAAgAAAACAFAAEgAEBIAAQQCQAAFgAAIAQPIzPDPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-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-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-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-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-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-[(8S,9S,10R,11S,13S,14S,17R)-10,13-dimethyl-11,17-bis(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-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-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/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ALEXXDVDDISNDU-JZYPGELDSA-N

> <PUBCHEM_XLOGP3>
2.2

> <PUBCHEM_EXACT_MASS>
404.22

> <PUBCHEM_MOLECULAR_FORMULA>
C23H32O6

> <PUBCHEM_MOLECULAR_WEIGHT>
404.503

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OCC(=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>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
404.22

> <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>
11  1  6
10  32  6
13  22  5
14  2  5
7  18  5
8  30  6
9  31  5

$$$$
3390
  -OEChem-03101714302D

 54 57  0     1  0  0  0  0  0999 V2000
    5.6489   -2.9775    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
   10.8722    2.1609    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  3  0  0  0  0  0  0  0  0  0
    7.3931    0.0917    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271   -0.4083    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610    0.0917    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3393    1.3964    0.0000 C   0  0  3  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  3  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  3  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
    7.3931    2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -1.9775    0.0000 C   0  0  3  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
    4.7587    0.5848    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
    3.8076   -2.0064    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
    2.8763   -0.3790    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
    6.3972    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    1.9417    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
    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
    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
    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
    4.9098   -2.4040    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
    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
    3.8100   -2.6264    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
    2.3430   -0.0628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4382    1.9078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 11  1  0  0  0  0
  2 48  1  0  0  0  0
  3 13  1  0  0  0  0
  3 49  1  0  0  0  0
  4 21  2  0  0  0  0
  5 25  1  0  0  0  0
  5 54  1  0  0  0  0
  6 27  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 14  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 30  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 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 20  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  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
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 26  2  0  0  0  0
 23 47  1  0  0  0  0
 24 27  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 27  1  0  0  0  0
 26 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3390

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
760

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OQAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGwAACAAAD1SggAICAAAAAgCIAqBSAAIAAAAgAAAICAFAAEgAEBIAAQAAQAAFgAAIAYPIzPDPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

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

> <PUBCHEM_IUPAC_NAME>
6-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-fluoranyl-10,13-dimethyl-11,17-bis(oxidanyl)-17-(2-oxidanylethanoyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-fluoro-17-glycoloyl-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H27FO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15-16,18,23,25,27H,4,6,8-10H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
MYYIMZRZXIQBGI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.4

> <PUBCHEM_EXACT_MASS>
378.184

> <PUBCHEM_MOLECULAR_FORMULA>
C21H27FO5

> <PUBCHEM_MOLECULAR_WEIGHT>
378.44

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CC(C3C(C1CCC2(C(=O)CO)O)CC(C4=CC(=O)C=CC34C)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CC(C3C(C1CCC2(C(=O)CO)O)CC(C4=CC(=O)C=CC34C)F)O

> <PUBCHEM_CACTVS_TPSA>
94.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
378.184

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  30  3
11  21  3
13  33  3
15  22  3
19  43  3
7  18  3
8  28  3
9  29  3

$$$$
3001
  -OEChem-03101714302D

 59 62  0     1  0  0  0  0  0999 V2000
    7.9821    1.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391    2.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5855    1.6386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -1.2353    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3931   -0.2353    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271   -1.7353    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610   -1.2353    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7510   -1.7421    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3393    0.0695    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271    0.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610   -0.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -2.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -3.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -1.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -0.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    2.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2283    3.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -2.0805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -2.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.8103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7396    0.6718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    0.7397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    0.7397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    0.3473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504   -0.3429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -2.1069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.8492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -1.1500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -3.3572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -2.6613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    0.7647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.3847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    0.7647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -3.7805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -3.7774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -0.7114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -0.6960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -0.7469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635   -0.1222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.7374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -1.1207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.8074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.9534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490    0.6065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    1.1388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8176    3.1408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4209    3.9228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6390    3.5261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  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  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 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 17  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  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 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 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 23  2  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
 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>
3001

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
707

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAAAAAADwSggAICCAAABACIAqDSCAIAAAAgAAAACAFAAEgAABIAAQQCAAAEgAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[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] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [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] ester

> <PUBCHEM_IUPAC_NAME>
[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] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[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] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [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] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H32O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h12,17-20H,4-11,13H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
VPGRYOFKCNULNK-UHFFFAOYSA-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)OCC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OCC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)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>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  31  3
5  28  3
6  16  3
7  29  3
8  30  3
9  20  3

$$$$
