124203115
  -OEChem-03101714252D

 55 58  0     1  0  0  0  0  0999 V2000
    2.5357   -2.2340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    2.8179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.8184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288   -0.1816    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628   -0.6816    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1968   -0.1816    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2868   -0.6885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    1.1231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968    0.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    2.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.7373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1642    2.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9944   -0.7981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6021   -0.9875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7337    0.1284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.7933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.7933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    1.2193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.4010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.7107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.0533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -0.7956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.0964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.7331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.3035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.6076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.8184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.4384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.8184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    0.3423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.3576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -2.8709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.3067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.9315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    0.3163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0354   -2.8179    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.6554   -2.8155    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.7921   -0.6452    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.1083   -0.1119    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -2.3573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2921    1.6732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7709    2.4077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0364    2.8865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
  1 55  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  1  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  1  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 22  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 22  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 23  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
M  ISO  4  47   2  48   2  49   2  50   2
M  END
> <PUBCHEM_COMPOUND_CID>
124203115

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
550

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAAgAEBIAAQAAQAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16?,17+,18?,19?,20-,21+/m0/s1/i8D2,12D2

> <PUBCHEM_IUPAC_INCHIKEY>
ORNBQBCIOKFOEO-JHAWGCOXSA-N

> <PUBCHEM_EXACT_MASS>
320.265

> <PUBCHEM_MOLECULAR_FORMULA>
C21H32O2

> <PUBCHEM_MOLECULAR_WEIGHT>
320.509

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C1(C[C@@]2(C3CC[C@@]4([C@H](CCC4C3CC=C2C([C@H]1O)([2H])[2H])C(=O)C)C)C)[2H]

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
320.265

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
4

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  5
3  15  5
4  11  3
5  13  3
6  10  3
7  18  5
9  21  5

$$$$
122198226
  -OEChem-03101714252D

 59 62  0     1  0  0  0  0  0999 V2000
    2.8641   -1.7854    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7601    2.0200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -2.2887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7747    2.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2820    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3608   -2.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674   -0.9213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213    0.7636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1213   -0.2364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2552   -0.7364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3892   -0.2364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4792   -0.7432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0675    1.0684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2552    1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3892    0.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0675   -0.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6511    0.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2713   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712   -1.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213    1.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5524   -0.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3733   -2.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4869    0.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5358   -2.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8775    1.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6045   -0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -1.7920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7904    1.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2112   -1.0816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9946   -1.1557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1253    0.1886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6538    1.7386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8567    1.7386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1772    1.3462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7786    0.6560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8164   -1.1080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6049   -0.8503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1120   -0.1511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1120    0.6784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4893   -2.3583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8804   -1.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7413    1.7636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213    2.3836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5013    1.7636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9606    0.2875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1625    0.3029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3756   -2.9256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1069    0.2520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4917    0.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669    0.2615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1385   -2.8105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9367   -2.8074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3999   -0.1218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928   -0.8085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5949   -2.4120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1758    2.4800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5372    0.6805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3563    0.9933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0435    1.8124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
 13  2  1  6  0  0  0
  2 56  1  0  0  0  0
 27  3  1  1  0  0  0
  4 25  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 20  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 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  6  0  0  0
 12 19  1  0  0  0  0
 12 21  1  0  0  0  0
 12 23  1  1  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  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 22  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 22  2  0  0  0  0
 19 24  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 26  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
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 27  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  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
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
M  CHG  1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
122198226

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
800

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OABAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAAD1SggAICAAAAAgCIAqBSADIAAAAgAAAACAFAAAgAABIAAQAAQAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAYAADAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H32O6S/c1-13(22)21(23)11-8-18-16-5-4-14-12-15(27-28(24,25)26)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23H,5-12H2,1-3H3,(H,24,25,26)/p-1/t15-,16+,17-,18-,19-,20-,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OMOKWYAQVYBHMG-TVWVXWENSA-M

> <PUBCHEM_XLOGP3>
2.7

> <PUBCHEM_EXACT_MASS>
411.184

> <PUBCHEM_MOLECULAR_FORMULA>
C21H31O6S-

> <PUBCHEM_MOLECULAR_WEIGHT>
411.533

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1(CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)[O-])C)C)O

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

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
411.184

> <PUBCHEM_TOTAL_CHARGE>
-1

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  30  5
11  31  6
12  23  5
13  2  6
27  3  5
8  20  5
9  29  6

$$$$
118797459
  -OEChem-03101714252D

 56 59  0     1  0  0  0  0  0999 V2000
    8.5677    1.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5823    2.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.6062    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9288   -0.3938    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628   -0.8938    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1968   -0.3938    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2868   -0.9007    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8750    0.9109    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628    1.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    0.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    0.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6851    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.9495    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.5979    1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9944   -1.0103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6021   -1.1997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7337   -0.0838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.5811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.5811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.1888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.4985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.2655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.0078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.3086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.5209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.5157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.8198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.6062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.2262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.6062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    0.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.1455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -3.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.0945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.7193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    0.1041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -2.9680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -2.9649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.2792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -0.9659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -2.5695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9833    2.3225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1639    0.8358    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   10.8511    1.6549    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   10.3448    0.5230    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 52  1  0  0  0  0
  2 20  2  0  0  0  0
  3 23  1  0  0  0  0
  3 56  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 18  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 18  2  0  0  0  0
 15 21  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 22  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
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
M  ISO  3  53   2  54   2  55   2
M  END
> <PUBCHEM_COMPOUND_CID>
118797459

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
596

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAAD1SggAICAAAAAgCIAqBSAAIAAAAgAAAACAFAAAgAEBIAAQAAQAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,2,2-trideuterio-1-(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
2,2,2-trideuterio-1-(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanone

> <PUBCHEM_IUPAC_NAME>
2,2,2-trideuterio-1-(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2,2-trideuterio-1-[10,13-dimethyl-3,17-bis(oxidanyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2,2-trideuterio-1-(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23-24H,5-12H2,1-3H3/i1D3

> <PUBCHEM_IUPAC_INCHIKEY>
JERGUCIJOXJXHF-FIBGUPNXSA-N

> <PUBCHEM_XLOGP3>
3.1

> <PUBCHEM_EXACT_MASS>
335.254

> <PUBCHEM_MOLECULAR_FORMULA>
C21H32O3

> <PUBCHEM_MOLECULAR_WEIGHT>
335.502

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1(CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C([2H])([2H])C(=O)C1(CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
335.254

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
7

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
3

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  1  3
23  3  3
4  16  3
5  12  3
6  14  3
7  11  3
8  19  3

$$$$
117064627
  -OEChem-03101714252D

 55 58  0     1  0  0  0  0  0999 V2000
    2.5357   -2.5373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    2.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.5150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288   -0.4850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.9850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -0.4850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2868   -0.9918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    1.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    0.8197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968    0.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -2.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -2.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    0.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    1.7703    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.0407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1642    1.9765    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -1.3302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.4043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.4900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.4900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    0.9159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.0976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.4074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.3566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.0989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9602   -0.3494    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    9.9602    0.3794    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.6069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.9110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.5150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.5150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    0.0389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.0543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -3.1742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.0034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.6281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    0.0129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -3.0591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -3.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.3704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.0571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -2.6607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7709    2.1043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0364    2.5832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2921    1.3698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
  1 55  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  1  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  6  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  1  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  1  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 22  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 22  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 23  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
M  ISO  4  21  13  23  13  34   2  35   2
M  END
> <PUBCHEM_COMPOUND_CID>
117064627

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
550

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAAgAEBIAAQAAQAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1/i1+1,6D2,13+1

> <PUBCHEM_IUPAC_INCHIKEY>
ORNBQBCIOKFOEO-KXHQNKTISA-N

> <PUBCHEM_XLOGP3>
4.2

> <PUBCHEM_EXACT_MASS>
320.259

> <PUBCHEM_MOLECULAR_FORMULA>
C21H32O2

> <PUBCHEM_MOLECULAR_WEIGHT>
320.482

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C1(C[C@H]2[C@@H]3CC=C4C[C@H](CC[C@@]4([C@H]3CC[C@@]2([C@H]1[13C](=O)[13CH3])C)C)O)[2H]

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
320.259

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
4

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  5
3  15  5
4  24  6
5  25  5
6  26  6
7  18  5
9  21  5

$$$$
117064550
  -OEChem-03101714252D

 59 61  0     1  0  0  0  0  0999 V2000
    3.7320   -1.8765    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8698    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.5961   -2.3799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5783    2.6720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.3732    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2287   -2.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354   -1.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    0.6725    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9892   -0.3275    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232   -0.8275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2572   -0.3275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3472   -0.8344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232    1.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9354    0.9772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2572    0.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9354   -0.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5190    0.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1392   -1.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3391   -1.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    1.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4203   -0.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2412   -2.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3549    0.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -2.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4724   -0.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2461    1.9277    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2246    2.1339    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
   10.0792   -1.1728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8626   -1.2468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9933    0.0975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5217    1.6474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7247    1.6474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4980    1.4166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0451    1.2551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6466    0.5648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6844   -1.1992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4728   -0.9415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0206   -0.1920    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   12.0206    0.5369    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    9.3573   -2.4494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7484   -1.7535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6092    1.6725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    2.2925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3692    1.6725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8285    0.1964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304    0.2117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2436   -3.0168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9748    0.1608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3596    0.7856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7349    0.1704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0064   -2.9017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047   -2.8986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2679   -0.2130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608   -0.8996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9289   -1.5701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8313    2.2618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0967    2.7406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3525    1.5273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
 27  3  1  1  0  0  0
  4 26  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 20  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 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  6  0  0  0
 12 19  1  0  0  0  0
 12 21  1  0  0  0  0
 12 23  1  1  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  1  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 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 22  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 22  2  0  0  0  0
 19 24  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 25  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 27  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 27  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 28  1  0  0  0  0
 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
M  CHG  2   2   1   5  -1
M  ISO  4  26  13  28  13  39   2  40   2
M  END
> <PUBCHEM_COMPOUND_CID>
117064550

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
772

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OCBAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICAAAAAACIAqBSADAAAAAgAAAACAEAAAgAABIAAQAAAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H32O5S.Na/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3;/h4,15-19H,5-12H2,1-3H3,(H,23,24,25);/q;+1/p-1/t15-,16-,17+,18-,19-,20-,21+;/m0./s1/i1+1,6D2,13+1;

> <PUBCHEM_IUPAC_INCHIKEY>
QQVJEIZJHDPTSH-FBNNKSCBSA-M

> <PUBCHEM_EXACT_MASS>
422.198

> <PUBCHEM_MOLECULAR_FORMULA>
C21H31NaO5S

> <PUBCHEM_MOLECULAR_WEIGHT>
422.521

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)[O-])C)C.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C1(C[C@H]2[C@@H]3CC=C4C[C@H](CC[C@@]4([C@H]3CC[C@@]2([C@H]1[13C](=O)[13CH3])C)C)OS(=O)(=O)[O-])[2H].[Na+]

> <PUBCHEM_CACTVS_TPSA>
91.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
422.198

> <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>
4

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_NONSTANDARDBOND>
2  5  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  30  5
11  31  6
12  23  5
14  26  5
27  3  5
8  20  5
9  29  6

$$$$
102461615
  -OEChem-03101714252D

103108  0     1  0  0  0  0  0999 V2000
    5.0388   -0.2920    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.4263    2.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3943   -1.8245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4409    3.1137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6584   -2.8178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4623   -2.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7982   -1.3144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7238   -2.5459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6479   -1.3374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3341   -1.3011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7874    1.2279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.7874    0.2279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.9214   -0.2721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0554    0.2279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.7336    1.5326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1454   -0.2790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.9214    1.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.7874    2.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2185    0.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0394   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1531    0.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5437    2.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2019   -1.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2706   -0.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2623   -1.3278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   15.5302   -1.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2287   -1.6827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5637   -0.9358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1380   -1.2811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9303   -1.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31  3  1  1  0  0  0
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 46101  1  0  0  0  0
 46102  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102461615

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1260

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/uABAAAAAAAAAAAAAAAAAAeJEAAAwYIAAAAAWAGCAAAAAHgQQCAAAD3zlwAaDAALABgiIAqFSEAIAAAAgABAACIFIAAiCQBIgwQQXQAAM1gK4AAOYyPCPgAAAAAAAAADAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[[2-[[(3S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]propyl]pentanamide

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

> <PUBCHEM_IUPAC_NAME>
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[[2-[[(3S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]propyl]pentanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-[[(3S,8R,9S,10R,13S,14S,17R)-17-ethanoyl-10,13-dimethyl-17-oxidanyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethanoylamino]propyl]pentanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[(3aS,4S,6aR)-2-keto-1,3,3a,4,6,6a-hexahydrothien[3,4-d]imidazol-4-yl]-N-[3-[[2-[[(3S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]propyl]valeramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H56N4O6S/c1-22(41)36(45)16-13-27-25-10-9-23-19-24(11-14-34(23,2)26(25)12-15-35(27,36)3)46-20-31(43)38-18-6-17-37-30(42)8-5-4-7-29-32-28(21-47-29)39-33(44)40-32/h9,24-29,32,45H,4-8,10-21H2,1-3H3,(H,37,42)(H,38,43)(H2,39,40,44)/t24-,25+,26-,27-,28-,29-,32-,34-,35-,36-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XYJZVORPWDMOMV-JOAGWYNJSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
672.392

> <PUBCHEM_MOLECULAR_FORMULA>
C36H56N4O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
672.926

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1(CCC2C1(CCC3C2CC=C4C3(CCC(C4)OCC(=O)NCCCNC(=O)CCCCC5C6C(CS5)NC(=O)N6)C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OCC(=O)NCCCNC(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6)C)C)O

> <PUBCHEM_CACTVS_TPSA>
171

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
672.392

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
47

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
36

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  24  5
13  48  6
14  49  5
15  50  6
17  27  5
16  2  6
31  3  5
35  82  6
36  83  6
37  40  5

$$$$
101662513
  -OEChem-03101714252D

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    4.2354   -0.7091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    0.9758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9892   -0.0242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232   -0.5242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2572   -0.0242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.9354    1.2806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2572    0.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5190    0.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1392   -1.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3391   -1.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    1.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4203    0.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2412   -2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3549    0.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -2.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4724   -0.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2461    2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2246    2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0792   -0.8694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8626   -0.9435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9933    0.4008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5217    1.9508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7247    1.9508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4980    1.7199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0451    1.5584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6466    0.8682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6844   -0.8958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4728   -0.6381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9799    0.0611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9799    0.8906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3573   -2.1461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7484   -1.4502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6092    1.9758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    2.5958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3692    1.9758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8285    0.4997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304    0.5151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2436   -2.7134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9748    0.4642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3596    1.0889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7349    0.4737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0064   -2.5983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047   -2.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2679    0.0904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608   -0.5963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9289   -1.2667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3525    1.8306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8313    2.5652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0967    3.0440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5366   -2.9754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -1.0284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -1.8744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -2.1046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
 26  3  1  1  0  0  0
  4 25  2  0  0  0  0
  5 60  1  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 19  1  1  0  0  0
  8  9  1  0  0  0  0
  8 15  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 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 31  1  6  0  0  0
 11 18  1  0  0  0  0
 11 20  1  0  0  0  0
 11 22  1  1  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  1  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 21  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 21  2  0  0  0  0
 18 23  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 24  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  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 26  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 27  1  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101662513

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
736

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAJAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgQACCAADxSggAKCAAAAARCIQqBSAIAAAAAgAAAACAEAAAgAABIAAQAAAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-methylsulfanyl-phosphinic acid

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H35O4PS/c1-14(23)18-7-8-19-17-6-5-15-13-16(26-27(24,25)28-4)9-11-21(15,2)20(17)10-12-22(18,19)3/h5,16-20H,6-13H2,1-4H3,(H,24,25)/t16-,17-,18+,19-,20-,21-,22+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WAMVWPOZYYYXTB-BIBIXIOVSA-N

> <PUBCHEM_XLOGP3>
4.1

> <PUBCHEM_EXACT_MASS>
426.199

> <PUBCHEM_MOLECULAR_FORMULA>
C22H35O4PS

> <PUBCHEM_MOLECULAR_WEIGHT>
426.552

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

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

> <PUBCHEM_CACTVS_TPSA>
88.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
426.199

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  31  6
11  22  5
13  25  5
26  3  5
7  19  5
8  29  6
9  30  5

$$$$
98042573
  -OEChem-03101714252D

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    3.7282   -2.3456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7103    2.7063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3389    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3608   -2.7063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674   -0.9781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213    0.7068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1213   -0.2932    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2552   -0.7932    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3892   -0.2932    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4792   -0.8001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2552    1.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0675    1.0115    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3892    0.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0675   -0.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6511    0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2713   -1.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712   -1.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213    1.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5524   -0.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3733   -2.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4869    0.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5358   -2.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6045   -0.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3781    1.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -1.8489    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.3567    2.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1869   -0.9098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7945   -1.0991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9262    0.0168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6538    1.6817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8567    1.6817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6800    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1772    1.2894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7786    0.5991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8164   -1.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6049   -0.9072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1120   -0.2080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1120    0.6215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4893   -2.4151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8804   -1.7192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7413    1.7068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213    2.3268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5013    1.7068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9606    0.2307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1625    0.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3756   -2.9825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1069    0.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4917    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669    0.2047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1385   -2.8674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9367   -2.8643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3999   -0.1787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928   -0.8653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5949   -2.4689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4845    1.5616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9633    2.2961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2288    2.7749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  2 26  1  0  0  0  0
  3 25  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 19  1  1  0  0  0
  8  9  1  0  0  0  0
  8 15  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 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 11 18  1  0  0  0  0
 11 20  1  0  0  0  0
 11 22  1  1  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 16  1  0  0  0  0
 13 25  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 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 21  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 21  2  0  0  0  0
 18 23  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 24  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
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 26  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 26  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 27  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
M  CHG  1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
98042573

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
753

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OABAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICAAAAAACIAqBSADAAAAAgAAAACAEAAAgAABIAAQAAAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/p-1/t15?,16?,17?,18?,19?,20-,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DIJBBUIOWGGQOP-OYZZJKLHSA-M

> <PUBCHEM_XLOGP3>
3.8

> <PUBCHEM_EXACT_MASS>
395.189

> <PUBCHEM_MOLECULAR_FORMULA>
C21H31O5S-

> <PUBCHEM_MOLECULAR_WEIGHT>
395.534

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)[O-])C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CCC(C4)OS(=O)(=O)[O-])C)C

> <PUBCHEM_CACTVS_TPSA>
91.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
395.189

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  3
11  22  5
13  25  3
26  2  3
7  19  5
8  15  3
9  17  3

$$$$
91862975
  -OEChem-03101714252D

 58 62  0     1  0  0  0  0  0999 V2000
   10.4440   -1.3127    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8426   -2.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3441    0.2775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2575   -1.8942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2485   -0.7187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8297   -0.4791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3105    1.2374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4045    0.7235    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2045    0.7027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2045   -0.2973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0705   -0.7973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4045   -0.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3105   -0.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422    1.4243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1004    2.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0705    1.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0714    2.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9365   -0.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0544   -1.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5346    0.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8465   -0.8041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9365    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2045   -1.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546   -1.8458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9525   -2.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6621    1.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0033    1.7299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9406    0.2777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9406    0.1277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7936   -0.2120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1954   -0.9018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9169   -1.3110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7151   -1.3018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2563    1.9096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7174    2.3126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1043    2.8713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4690    1.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720    1.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2048    2.9720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4833    2.5629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4453   -1.7233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8364   -2.4192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2288    0.7695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9953   -0.0756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8405   -0.3091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9267    0.0421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4735    1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8945   -0.7604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6675   -1.6073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5145   -1.8342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9478   -2.6906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5515   -2.8395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3498   -2.8425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0177    0.1116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4646    2.3855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5895    2.4397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5354    1.5645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  2 24  1  0  0  0  0
  3 26  2  0  0  0  0
  6 21  1  0  0  0  0
  6 55  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 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 16  1  0  0  0  0
  9 29  1  1  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  6  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 23  1  1  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
 13 34  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  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 22  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 25  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 24  1  0  0  0  0
 21 47  1  6  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 25  1  0  0  0  0
 24 52  1  6  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 27  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91862975

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
815

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABAAAAAAAAAAAAAAAAAAeIAAAAwYIAAAAAAAHiAAAAAHgAQQAAADzzhgAYCAABAAACIAqBSADCAAAAgAAAACIEAAAgCABIAgQAAAAAE0AAIAAOYyPCPgAAAAAAAAADAAASAACAgAQAACAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H31NO4S/c1-12(23)14-6-7-15-13-4-5-17-19-18(26-27(24,25)22-19)9-11-21(17,3)16(13)8-10-20(14,15)2/h5,13-16,18-19,22H,4,6-11H2,1-3H3/t13-,14+,15-,16-,18-,19+,20+,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HOCCJZQSQYCTIN-HZPMLDHJSA-N

> <PUBCHEM_XLOGP3>
3.4

> <PUBCHEM_EXACT_MASS>
393.197

> <PUBCHEM_MOLECULAR_FORMULA>
C21H31NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
393.542

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC5C4NS(=O)(=O)O5)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@H]5[C@@H]4NS(=O)(=O)O5)C)C

> <PUBCHEM_CACTVS_TPSA>
80.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.197

> <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>
10  30  6
11  23  5
14  26  5
21  47  6
24  52  6
7  28  6
8  20  5
9  29  5

$$$$
91748074
  -OEChem-03101714252D

 79 82  0     1  0  0  0  0  0999 V2000
    2.8641   -2.5237    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   11.6673    2.4373    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -3.0270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3567    1.4868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213   -0.9747    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2552   -1.4747    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3892   -0.9747    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1213    0.0253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4792   -1.4816    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3892    0.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2552    0.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0675   -1.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2713   -2.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0675    0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712   -2.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6511   -0.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5524   -0.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213    1.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3733   -3.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4869   -0.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5358   -3.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6045   -1.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -2.5304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3781    1.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7103    2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608   -3.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674   -1.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9780    3.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6178    2.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7168    2.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1869   -1.5912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7945   -1.7806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9262   -0.6647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1772    0.6079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7786   -0.0824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6538    1.0002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8567    1.0002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8164   -1.8464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6049   -1.5887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4893   -3.0966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8804   -2.4007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1120   -0.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1120   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9606   -0.4508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1625   -0.4354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7413    1.0253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213    1.6453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5013    1.0253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3756   -3.6640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1069   -0.4864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4917    0.1384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669   -0.4768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1385   -3.5488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9367   -3.5458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3999   -0.8601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928   -1.5468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5949   -3.1504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1718    2.4389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2962    2.4863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2488    1.6108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032   -1.9717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6795   -1.1239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
91748074

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
771

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAwAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGhAAAEAADxSggAJCAAAAAAGAAiBCAAAAAAAgIAAACAAAAAgAAAIAAQAAAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAAAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1E)-1-[(3S,10R,13S)-10,13-dimethyl-3-trimethylsilyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]ethoxy]-trimethyl-silane

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1E)-1-[(3S,10R,13S)-10,13-dimethyl-3-trimethylsilyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]ethoxy]-trimethyl-silane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(1E)-1-[(3S,10R,13S)-10,13-dimethyl-3-trimethylsilyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]ethoxy]-trimethyl-silane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H48O2Si2/c1-19(28-30(4,5)6)23-12-13-24-22-11-10-20-18-21(29-31(7,8)9)14-16-26(20,2)25(22)15-17-27(23,24)3/h10,21-22,24-25H,11-18H2,1-9H3/b23-19+/t21-,22?,24?,25?,26-,27+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MRKCDDOGBUPZDR-GJNXTBKMSA-N

> <PUBCHEM_EXACT_MASS>
460.319

> <PUBCHEM_MOLECULAR_FORMULA>
C27H48O2Si2

> <PUBCHEM_MOLECULAR_WEIGHT>
460.849

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

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

> <PUBCHEM_CACTVS_TPSA>
18.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
460.319

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
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>
23  3  5
5  12  3
6  13  3
7  10  3
8  18  5
9  20  5

$$$$
91746236
  -OEChem-03101714252D

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 43 79  1  0  0  0  0
 43 80  1  0  0  0  0
 43 81  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91746236

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1360

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uABgAAAAAAAAAAAAAAAAAeIAAAAwYMEAAAAAAHiB8AAAHgQcSAAADxyh1gYywbJyAIKhAyRiQnDSBBQgEgA4mDw4dJoIYKKA0dGAJARk2IAIyAeQwPAPgAQAACQAASDACAQASCACQQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,10R,13S,17S)-17-[(Z)-N-[[4-(dimethylsulfamoyl)-2,1,3-benzoxadiazol-7-yl]amino]-C-methyl-carbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

> <PUBCHEM_IUPAC_CAS_NAME>
sulfuric acid [(3S,10R,13S,17S)-17-[(1Z)-1-[[4-(dimethylsulfamoyl)-2,1,3-benzoxadiazol-7-yl]hydrazinylidene]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,10R,13S,17S)-17-[(Z)-N-[[4-(dimethylsulfamoyl)-2,1,3-benzoxadiazol-7-yl]amino]-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,10R,13S,17S)-17-[(Z)-N-[[4-(dimethylsulfamoyl)-2,1,3-benzoxadiazol-7-yl]amino]-C-methyl-carbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sulfuric acid [(3S,10R,13S,17S)-17-[(Z)-N-[[7-(dimethylsulfamoyl)benzofurazan-4-yl]amino]-C-methyl-carbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H41N5O7S2/c1-17(30-31-24-10-11-25(42(35,36)34(4)5)27-26(24)32-41-33-27)21-8-9-22-20-7-6-18-16-19(40-43(37,38)39)12-14-28(18,2)23(20)13-15-29(21,22)3/h6,10-11,19-23,31H,7-9,12-16H2,1-5H3,(H,37,38,39)/b30-17-/t19-,20?,21+,22?,23?,28-,29+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PYVWXOFEPAQNIQ-BXLVZUJUSA-N

> <PUBCHEM_XLOGP3>
4.4

> <PUBCHEM_EXACT_MASS>
635.245

> <PUBCHEM_MOLECULAR_FORMULA>
C29H41N5O7S2

> <PUBCHEM_MOLECULAR_WEIGHT>
635.795

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=NNC1=CC=C(C2=NON=C12)S(=O)(=O)N(C)C)C3CCC4C3(CCC5C4CC=C6C5(CCC(C6)OS(=O)(=O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=N/NC1=CC=C(C2=NON=C12)S(=O)(=O)N(C)C)/[C@H]3CCC4[C@@]3(CCC5C4CC=C6[C@@]5(CC[C@@H](C6)OS(=O)(=O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
181

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
635.245

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  37  8
13  39  8
15  27  5
16  23  3
17  25  3
18  22  3
19  30  5
20  31  5
34  3  5
36  37  8
36  38  8
37  39  8
38  40  8
39  41  8
40  41  8
7  12  8
7  13  8

$$$$
91744704
  -OEChem-03101714252D

 70 73  0     1  0  0  0  0  0999 V2000
    3.7320   -2.6306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7356    2.2150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -1.1273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6550   -0.0783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7142    2.4212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    0.4217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1251   -0.5783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2591   -1.0783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.5783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0713    0.7264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4831   -1.0852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2591    0.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0713   -0.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6550   -0.0783    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3931    0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2752   -2.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    1.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750   -2.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562   -0.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3771   -2.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3820    1.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908   -0.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396   -2.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -1.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -2.1340    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.3605    1.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1550   -0.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1550    0.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2151   -1.4235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9985   -1.4976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292   -0.1533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6339    1.1658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6576    1.3966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8606    1.3966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203   -1.4500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6087   -1.1923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9367   -0.6306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1810    1.0043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7825    0.3140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4932   -2.7002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8843   -2.0043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7451    1.4217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    2.0417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5051    1.4217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9644   -0.0544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663   -0.0390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3795   -3.2676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108   -0.0900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956    0.5348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708   -0.0804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1423   -3.1525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9406   -3.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038   -0.4637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967   -1.1504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0648   -1.8209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4884    1.2765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9672    2.0110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2327    2.4898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6919    0.4777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4650    1.3247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6180    1.0977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6180   -1.2543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4650   -1.4813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6919   -0.6343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3216    2.6765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -2.0858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -2.9319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -3.1621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 29  1  0  0  0  0
  2  5  1  0  0  0  0
  2 67  1  0  0  0  0
  3 29  2  0  0  0  0
  4 14  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 21  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 13  1  0  0  0  0
  7 31  1  6  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 32  1  1  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 33  1  6  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 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 22  1  1  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 20  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 20  2  0  0  0  0
 18 23  1  0  0  0  0
 19 24  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
 21 26  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 25  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 25  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 29 30  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
M  END
> <PUBCHEM_COMPOUND_CID>
91744704

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
760

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAHgAECAAADzzhgAYCCAMQBACoAyDyCAAAAAAgAAAACAA4AAgAAAIAgQAGAAAEwAAIAAOQwPAPgAAAAAAAAADAAAQAACAAASAACQAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8S,9S,10R,13S,14S,17R)-16-(dimethylamino)-17-[(Z)-N-hydroxy-C-methyl-carbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

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

> <PUBCHEM_IUPAC_NAME>
[(8S,9S,10R,13S,14S,17R)-16-(dimethylamino)-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8S,9S,10R,13S,14S,17R)-16-(dimethylamino)-10,13-dimethyl-17-[(Z)-C-methyl-N-oxidanyl-carbonimidoyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ethanoate

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H40N2O3/c1-15(26-29)23-22(27(5)6)14-21-19-8-7-17-13-18(30-16(2)28)9-11-24(17,3)20(19)10-12-25(21,23)4/h7,18-23,29H,8-14H2,1-6H3/b26-15-/t18?,19-,20+,21+,22?,23+,24+,25+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FNDDPHAEINOCMH-JHLGIQNGSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
416.304

> <PUBCHEM_MOLECULAR_FORMULA>
C25H40N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
416.606

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=NO)C1C(CC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C)N(C)C

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

> <PUBCHEM_CACTVS_TPSA>
62.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
416.304

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
25  1  3
10  21  5
11  22  5
14  4  3
6  17  5
7  31  6
8  32  5
9  33  6

$$$$
91743743
  -OEChem-03101714252D

 65 68  0     1  0  0  0  0  0999 V2000
    2.5357   -2.6306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5394    2.2150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4586   -0.0783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    2.4212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.4217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -0.5783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -1.0783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -0.5783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750    0.7264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    0.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -1.0852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4586   -0.0783    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1968    0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -2.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1832   -3.2676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -0.0900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.5348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -0.0804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8686   -1.8209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2921    1.2765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7709    2.0110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0364    2.4898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4956    0.4777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 64  1  0  0  0  0
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  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
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  6  7  1  0  0  0  0
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  6 28  1  6  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 29  1  1  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 30  1  6  0  0  0
  9 13  1  0  0  0  0
  9 20  1  1  0  0  0
  9 31  1  0  0  0  0
 10 14  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 21  1  1  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
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 15 19  1  0  0  0  0
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 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
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 20 25  1  0  0  0  0
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 22 51  1  0  0  0  0
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 23 53  1  0  0  0  0
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 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
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 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91743743

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
657

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAHgAECAAADzzhgAYCAAMQAgCgAyBiAAAAAAAgAAAACAA4AAgAEAIAgQAEQAAEwAAIAAOQwPAPgAAAAAAAAADAAAQAACAAASAACQAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(8S,9S,10R,13S,14S,17R)-16-(dimethylamino)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone oxime

> <PUBCHEM_IUPAC_NAME>
(8S,9S,10R,13S,14S,17R)-16-(dimethylamino)-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,10R,13S,14S,17R)-16-(dimethylamino)-10,13-dimethyl-17-[(Z)-C-methyl-N-oxidanyl-carbonimidoyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H38N2O2/c1-14(24-27)21-20(25(4)5)13-19-17-7-6-15-12-16(26)8-10-22(15,2)18(17)9-11-23(19,21)3/h6,16-21,26-27H,7-13H2,1-5H3/b24-14-/t16?,17-,18+,19+,20?,21+,22+,23+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SFQKTRCPYNTUBO-JHVNTPSBSA-N

> <PUBCHEM_XLOGP3>
4

> <PUBCHEM_EXACT_MASS>
374.293

> <PUBCHEM_MOLECULAR_FORMULA>
C23H38N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
374.569

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=NO)C1C(CC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)N(C)C

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

> <PUBCHEM_CACTVS_TPSA>
56.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
374.293

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  1  3
12  21  5
13  3  3
5  16  5
6  28  6
7  29  5
8  30  6
9  20  5

$$$$
91742078
  -OEChem-03101714252D

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 26 27  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91742078

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
683

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAHgAECAAADxyhgAICCAAQBACoAyDyCAAAAAAgAAAACAAwAAgAAAIAAQACAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8S,9S,10R,13S,14S,17S)-17-[(Z)-N-hydroxy-C-methyl-carbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

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

> <PUBCHEM_IUPAC_NAME>
[(8S,9S,10R,13S,14S,17S)-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(Z)-C-methyl-N-oxidanyl-carbonimidoyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ethanoate

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H35NO3/c1-14(24-26)19-7-8-20-18-6-5-16-13-17(27-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,17-21,26H,6-13H2,1-4H3/b24-14-/t17?,18-,19+,20-,21-,22-,23+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DGKAJFBWCOTIQA-IBSFEJLCSA-N

> <PUBCHEM_XLOGP3>
5.1

> <PUBCHEM_EXACT_MASS>
373.262

> <PUBCHEM_MOLECULAR_FORMULA>
C23H35NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
373.537

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=NO)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C

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

> <PUBCHEM_CACTVS_TPSA>
58.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
373.262

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  1  3
10  22  5
5  17  5
6  28  6
7  29  5
8  30  6
9  20  5

$$$$
91693295
  -OEChem-03101714252D

 55 58  0     1  0  0  0  0  0999 V2000
    2.5357   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8321    1.2665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    2.0108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.4507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0628   -0.9507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288   -0.4507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.5493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2868   -0.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.0064    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1857    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -3.1399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0786    0.0493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -3.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -3.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -2.6264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    2.9629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    3.0103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    2.1348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4387    1.3943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 51  1  0  0  0  0
  2  3  1  0  0  0  0
  2 55  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  6  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 26  1  1  0  0  0
  6  7  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 15  1  0  0  0  0
  7 17  1  1  0  0  0
  8 13  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 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 16  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 19  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 19  2  0  0  0  0
 15 23  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 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 24  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91693295

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
634

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAQAAAAAwYIAAAAAAAECAAAAAHgAECAAADxyhgAICAAAQAgCgAyBiAAAAAAAgAAAACAAwABgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME>
(8R,9S,10R,13S,14S)-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,10R,13S,14S)-10,13-dimethyl-17-[(Z)-C-methyl-N-oxidanyl-carbonimidoyl]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H31NO2/c1-13(22-24)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,6,15-16,18-19,23-24H,5,7-12H2,1-3H3/b22-13-/t15?,16-,18-,19-,20-,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PUAYLIXQYVQBPE-QKGHDSMVSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
329.235

> <PUBCHEM_MOLECULAR_FORMULA>
C21H31NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
329.484

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=NO)C1=CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=N/O)/C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(C4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
52.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
329.235

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  3
4  25  6
5  26  5
6  27  6
7  17  5
8  18  5

$$$$
90474121
  -OEChem-03101714252D

 55 58  0     1  0  0  0  0  0999 V2000
    2.5357   -2.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5823    2.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.6062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288   -0.3938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.8938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -0.3938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2868   -0.9007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    1.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    0.9109    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968    0.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    0.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6851    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.9495    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5979    1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -1.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.3131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329    0.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.5811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.5811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6845    1.5009    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.1888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.4985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.2655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.0078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.3086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.5209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.5157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.8198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.6062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.2262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.6062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    0.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.1455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -3.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.0945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.7193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    0.1041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -2.9680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -2.9649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.2792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -0.9659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -2.5695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1639    0.8358    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   10.8511    1.6549    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   10.3448    0.5230    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
  1 55  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  1  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  6  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  1  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  1  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 22  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 22  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 23  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
M  ISO  4  29   2  52   2  53   2  54   2
M  END
> <PUBCHEM_COMPOUND_CID>
90474121

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
550

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAAgAEBIAAQAAQAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1/i1D3,17D

> <PUBCHEM_IUPAC_INCHIKEY>
ORNBQBCIOKFOEO-QVFJSNPXSA-N

> <PUBCHEM_XLOGP3>
4.2

> <PUBCHEM_EXACT_MASS>
320.265

> <PUBCHEM_MOLECULAR_FORMULA>
C21H32O2

> <PUBCHEM_MOLECULAR_WEIGHT>
320.509

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
320.265

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
4

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  5
3  15  5
4  24  6
5  25  5
6  26  6
7  18  5
9  21  5

$$$$
76308545
  -OEChem-03101714252D

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 43  2  1  6  0  0  0
  2 53  1  0  0  0  0
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 15 60  1  1  0  0  0
 16 30  1  0  0  0  0
 16 34  1  0  0  0  0
 16 38  1  6  0  0  0
 17 26  1  0  0  0  0
 17 42  1  6  0  0  0
 17 61  1  0  0  0  0
 18 22  1  0  0  0  0
 18 62  1  0  0  0  0
 18 63  1  0  0  0  0
 19 33  1  0  0  0  0
 19 36  1  0  0  0  0
 19 39  1  6  0  0  0
 20 24  1  0  0  0  0
 20 64  1  0  0  0  0
 20 65  1  0  0  0  0
 21 28  1  0  0  0  0
 21 44  1  0  0  0  0
 22 66  1  0  0  0  0
 22 67  1  0  0  0  0
 23 26  1  0  0  0  0
 23 70  1  0  0  0  0
 23 71  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 25 28  1  0  0  0  0
 25 72  1  0  0  0  0
 25 73  1  0  0  0  0
 26 74  1  0  0  0  0
 26 75  1  0  0  0  0
 27 35  1  0  0  0  0
 27 76  1  0  0  0  0
 27 77  1  0  0  0  0
 28 78  1  0  0  0  0
 28 79  1  0  0  0  0
 29 37  1  0  0  0  0
 29 80  1  0  0  0  0
 29 81  1  0  0  0  0
 30 37  2  0  0  0  0
 30 40  1  0  0  0  0
 31 82  1  0  0  0  0
 31 83  1  0  0  0  0
 31 84  1  0  0  0  0
 32 85  1  0  0  0  0
 32 86  1  0  0  0  0
 32 87  1  0  0  0  0
 33 35  1  0  0  0  0
 33 45  2  0  0  0  0
 34 41  1  0  0  0  0
 34 88  1  0  0  0  0
 34 89  1  0  0  0  0
 35 90  1  0  0  0  0
 35 91  1  0  0  0  0
 36 46  1  0  0  0  0
 36 92  1  0  0  0  0
 36 93  1  0  0  0  0
 37 94  1  0  0  0  0
 38 95  1  0  0  0  0
 38 96  1  0  0  0  0
 38 97  1  0  0  0  0
 39 98  1  0  0  0  0
 39 99  1  0  0  0  0
 39100  1  0  0  0  0
 40 43  1  0  0  0  0
 40101  1  0  0  0  0
 40102  1  0  0  0  0
 41 43  1  0  0  0  0
 41103  1  0  0  0  0
 41104  1  0  0  0  0
 42 48  1  0  0  0  0
 43105  1  0  0  0  0
 44 51  3  0  0  0  0
 45 47  1  0  0  0  0
 45106  1  0  0  0  0
 46 47  2  0  0  0  0
 46 50  1  0  0  0  0
 48107  1  0  0  0  0
 48108  1  0  0  0  0
 48109  1  0  0  0  0
 49 52  1  0  0  0  0
 50110  1  0  0  0  0
 51111  1  0  0  0  0
 52 54  1  0  0  0  0
 52112  1  0  0  0  0
 52113  1  0  0  0  0
 53 54  1  0  0  0  0
 54114  1  0  0  0  0
 54115  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
76308545

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1710

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+OAAAAAAAAAAAAAAAAAAAAeMEAAAwYMGCAAAAAGDBgAAAHgAEAAAAD1ThmgYujJAQBADpGrD3SgiCAAAkIAAgmCEkTFoIJBqAkYKCEIBmwAgIycfbyPCPgAAAAAAAAADAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C47H61NO6/c1-7-47(23-19-39-34-11-9-31-25-40-29(27-48-54-40)26-45(31,5)38(34)18-22-46(39,47)6)53-42(51)15-14-41(50)52-32-16-20-43(3)30(24-32)8-10-33-36-13-12-35(28(2)49)44(36,4)21-17-37(33)43/h1,8,25,27,32-39H,9-24,26H2,2-6H3/t32-,33-,34+,35+,36-,37-,38-,39-,43-,44+,45-,46-,47+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IOPIYTGVGLFVCI-JKAMCJCUSA-N

> <PUBCHEM_XLOGP3_AA>
8.7

> <PUBCHEM_EXACT_MASS>
735.45

> <PUBCHEM_MOLECULAR_FORMULA>
C47H61NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
736.006

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCC(=O)OC5(CCC6C5(CCC7C6CCC8=CC9=C(CC78C)C=NO9)C)C#C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCC(=O)O[C@@]5(CC[C@@H]6[C@@]5(CC[C@H]7[C@H]6CCC8=CC9=C(C[C@]78C)C=NO9)C)C#C)C)C

> <PUBCHEM_CACTVS_TPSA>
95.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
735.45

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
54

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
13

> <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>
21  1  5
10  56  5
11  32  6
12  57  6
13  58  6
14  59  5
15  60  5
16  38  6
17  42  6
19  39  6
43  2  6
4  47  8
4  7  8
46  47  8
46  50  8
7  50  8
8  31  6
9  55  5

$$$$
71456230
  -OEChem-03101714252D

 55 58  0     1  0  0  0  0  0999 V2000
    8.5677    1.8625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5823    2.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.6062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288   -0.3938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.8938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -0.3938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2868   -0.9007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    1.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    0.9109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968    0.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    0.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6851    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.9495    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5979    1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -1.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.3131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329    0.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.5811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.5811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.1888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.4985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.2655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.0078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.3086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.5209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.5157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.8198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.6062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.2262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.6062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    0.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.1455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -3.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.0945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.7193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    0.1041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -2.9680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -2.9649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.2792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -0.9659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -2.5695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3448    0.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1639    0.8358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8511    1.6549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
 23  2  1  1  0  0  0
  2 55  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 26  1  1  0  0  0
  7  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 17  1  0  0  0  0
  8 19  1  1  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 18  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  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 21  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
 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 23  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 24  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
M  END
> <PUBCHEM_COMPOUND_CID>
71456230

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
599

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAEAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgBACAABjxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAACggEBIAAQAAQAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQgACEAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H31BrO2/c1-13(23)21(22)11-8-18-16-5-4-14-12-15(24)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,24H,5-12H2,1-3H3/t15-,16+,17-,18-,19-,20-,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OWLZRDQECRPHDO-TVWVXWENSA-N

> <PUBCHEM_XLOGP3>
4.5

> <PUBCHEM_EXACT_MASS>
394.151

> <PUBCHEM_MOLECULAR_FORMULA>
C21H31BrO2

> <PUBCHEM_MOLECULAR_WEIGHT>
395.381

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1(CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)Br

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
394.151

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  1  6
23  2  5
4  16  5
5  25  6
6  26  5
7  27  6
8  19  5

$$$$
71434080
  -OEChem-03101714252D

 56 59  0     1  0  0  0  0  0999 V2000
    8.5677    1.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5823    2.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.6062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -0.3938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.8938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -0.3938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2868   -0.9007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750    0.9109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0628    1.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    0.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    0.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6851    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.9495    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5979    1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -1.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.3131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329    0.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.5811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.5811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.1888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.4985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.2655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.0078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.3086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.5209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.5157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.8198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.6062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.2262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.6062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    0.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.1455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -3.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.0945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.7193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    0.1041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -2.9680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -2.9649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.2792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -0.9659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -2.5695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9833    2.3225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1639    0.8358    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   10.8511    1.6549    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   10.3448    0.5230    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
  1 52  1  0  0  0  0
  2 20  2  0  0  0  0
 23  3  1  1  0  0  0
  3 56  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 26  1  1  0  0  0
  7  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 17  1  0  0  0  0
  8 19  1  1  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 18  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 18  2  0  0  0  0
 15 21  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 22  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
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
M  ISO  3  53   2  54   2  55   2
M  END
> <PUBCHEM_COMPOUND_CID>
71434080

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
596

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAAD1SggAICAAAAAgCIAqBSAAIAAAAgAAAACAFAAAgAEBIAAQAAQAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAYAADAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23-24H,5-12H2,1-3H3/t15-,16+,17-,18-,19-,20-,21-/m0/s1/i1D3

> <PUBCHEM_IUPAC_INCHIKEY>
JERGUCIJOXJXHF-DBAXYKBZSA-N

> <PUBCHEM_XLOGP3>
3.1

> <PUBCHEM_EXACT_MASS>
335.254

> <PUBCHEM_MOLECULAR_FORMULA>
C21H32O3

> <PUBCHEM_MOLECULAR_WEIGHT>
335.502

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1(CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O

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

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
335.254

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
3

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  1  6
23  3  5
4  16  5
5  25  6
6  26  5
7  27  6
8  19  5

$$$$
71316104
  -OEChem-03101714252D

 61 63  0     1  0  0  0  0  0999 V2000
    3.7320   -1.9671    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9605    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   11.6427    2.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -2.4705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.4638    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2287   -2.8312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354   -1.1030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    0.5819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9892   -0.4181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232   -0.9181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2572   -0.4181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9354    0.8866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3472   -0.9250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232    1.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9354   -0.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572    0.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5190    0.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1392   -1.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    1.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3391   -1.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4203   -0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7455    1.4730    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2412   -2.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3549    0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4724   -0.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6583    1.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0792   -1.2634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8626   -1.3375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9933    0.0069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7449    1.4766    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    9.5217    1.5568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7247    1.5568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6844   -1.2898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4728   -1.0321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0451    1.1645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6466    0.4742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9799   -0.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9799    0.4966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3573   -2.5400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7484   -1.8442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6092    1.5819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    2.2019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3692    1.5819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8285    0.1057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304    0.1211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9696    1.8200    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    8.2436   -3.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9748    0.0702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3596    0.6950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7349    0.0798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0064   -2.9923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047   -2.9892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2679   -0.3036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608   -0.9902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9289   -1.6607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2243    0.8115    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   12.9115    1.6306    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   12.4052    0.4987    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   12.1449    2.8312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  3 22  1  0  0  0  0
  3 61  1  0  0  0  0
 27  4  1  6  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 15  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 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 31  1  6  0  0  0
 12 17  1  0  0  0  0
 12 22  1  1  0  0  0
 12 32  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  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 17  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 23  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 23  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 28  1  0  0  0  0
 22 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 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 55  1  0  0  0  0
 26 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
M  CHG  2   2   1   5  -1
M  ISO  5  32   2  48   2  58   2  59   2  60   2
M  END
> <PUBCHEM_COMPOUND_CID>
71316104

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
732

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OCBAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCADAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;[(3R,8S,9S,10R,13S,14S,17S)-17-deuterio-10,13-dimethyl-17-(1,2,2,2-tetradeuterio-1-hydroxy-ethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;[(3R,8S,9S,10R,13S,14S,17S)-17-deuterio-10,13-dimethyl-17-(1,2,2,2-tetradeuterio-1-hydroxyethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfate

> <PUBCHEM_IUPAC_NAME>
sodium;[(3R,8S,9S,10R,13S,14S,17S)-17-deuterio-10,13-dimethyl-17-(1,2,2,2-tetradeuterio-1-hydroxyethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfate

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H34O5S.Na/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3;/h4,13,15-19,22H,5-12H2,1-3H3,(H,23,24,25);/q;+1/p-1/t13?,15-,16+,17-,18+,19+,20+,21-;/m1./s1/i1D3,13D,17D;

> <PUBCHEM_IUPAC_INCHIKEY>
JLKPXOMJAHGBHE-CTJHAHSASA-M

> <PUBCHEM_EXACT_MASS>
425.226

> <PUBCHEM_MOLECULAR_FORMULA>
C21H33NaO5S

> <PUBCHEM_MOLECULAR_WEIGHT>
425.57

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)[O-])C)C)O.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H][C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@H](C4)OS(=O)(=O)[O-])C)C)C([2H])(C([2H])([2H])[2H])O.[Na+]

> <PUBCHEM_CACTVS_TPSA>
95

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
425.226

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
5

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_NONSTANDARDBOND>
2  5  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  30  5
11  31  6
12  22  5
13  24  5
22  48  3
27  4  6
8  19  5
9  29  6

$$$$
71316102
  -OEChem-03101714252D

 61 63  0     1  0  0  0  0  0999 V2000
    3.7320   -1.8678    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8612    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   12.2246    2.1426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -2.3712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.3645    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2287   -2.7319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354   -1.0038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    0.6811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9892   -0.3189    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232   -0.8189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2572   -0.3189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9354    0.9859    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3472   -0.8257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232    1.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9354   -0.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572    0.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5190    0.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1392   -1.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    1.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3391   -1.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4203   -0.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2461    1.9364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2412   -2.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3549    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -2.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4724   -0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5783    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0792   -1.1641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8626   -1.2382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9933    0.1061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5479    1.0821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5217    1.6561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7247    1.6561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6844   -1.1905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4728   -0.9328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0451    1.2638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6466    0.5735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9799   -0.2336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9799    0.5959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3573   -2.4408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7484   -1.7449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6092    1.6812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    2.3011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3692    1.6812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8285    0.2050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304    0.2204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4387    2.5257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2436   -3.0081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9748    0.1695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3596    0.7943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7349    0.1791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0064   -2.8930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047   -2.8899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2679   -0.2043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608   -0.8909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9289   -1.5614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0397    3.0948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    3.1422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1168    2.2666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4172    2.7319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
 22  3  1  1  0  0  0
  3 61  1  0  0  0  0
 27  4  1  6  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 15  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 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 31  1  6  0  0  0
 12 17  1  0  0  0  0
 12 22  1  0  0  0  0
 12 32  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  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 17  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 23  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 23  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 28  1  0  0  0  0
 22 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 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 55  1  0  0  0  0
 26 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
M  CHG  2   2   1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
71316102

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
732

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OCBAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCADAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;[(3R,8S,9S,10R,13S,14S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;[(3R,8S,9S,10R,13S,14S)-10,13-dimethyl-17-[(1R)-1-oxidanylethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;[(3R,8S,9S,10R,13S,14S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H34O5S.Na/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3;/h4,13,15-19,22H,5-12H2,1-3H3,(H,23,24,25);/q;+1/p-1/t13-,15-,16+,17?,18+,19+,20+,21-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
JLKPXOMJAHGBHE-NJRVQCFWSA-M

> <PUBCHEM_EXACT_MASS>
420.195

> <PUBCHEM_MOLECULAR_FORMULA>
C21H33NaO5S

> <PUBCHEM_MOLECULAR_WEIGHT>
420.54

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)[O-])C)C)O.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](C1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@H](C4)OS(=O)(=O)[O-])C)C)O.[Na+]

> <PUBCHEM_CACTVS_TPSA>
95

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
420.195

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_NONSTANDARDBOND>
2  5  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  30  5
11  31  6
12  17  3
13  24  5
22  3  5
27  4  6
8  19  5
9  29  6

$$$$
71316101
  -OEChem-03101714252D

 57 60  0     1  0  0  0  0  0999 V2000
    9.5823    2.3102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.6279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.4244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -0.5756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -1.0756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -0.5756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750    0.7291    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2868   -1.0824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    0.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    0.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -2.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6851    1.3155    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1808   -2.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -1.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.1313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5979    0.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -1.4208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.4949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -0.1506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6845    1.3191    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.3993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.3993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.4472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.1896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.3167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.4903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.3391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.6975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -2.0016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.4244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.0444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.4244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -0.0517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -0.0363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9092    1.6626    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -3.2649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -0.0873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -0.0777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -3.1497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -3.1467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.4610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.1477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -2.7513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1639    0.6540    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   10.8511    1.4732    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   10.3448    0.3412    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   10.0845    2.6738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 56  1  0  0  0  0
 22  2  1  1  0  0  0
  2 57  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  1  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  6  0  0  0
  7 12  1  0  0  0  0
  7 17  1  1  0  0  0
  7 27  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  1  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 18  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 23  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 22  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 21 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
M  ISO  5  27   2  43   2  53   2  54   2  55   2
M  END
> <PUBCHEM_COMPOUND_CID>
71316101

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
512

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,13,15-19,22-23H,5-12H2,1-3H3/t13?,15-,16-,17+,18-,19-,20-,21+/m0/s1/i1D3,13D,17D

> <PUBCHEM_IUPAC_INCHIKEY>
QAAQQTDJEXMIMF-XOAFWOSDSA-N

> <PUBCHEM_XLOGP3>
4.5

> <PUBCHEM_EXACT_MASS>
323.287

> <PUBCHEM_MOLECULAR_FORMULA>
C21H34O2

> <PUBCHEM_MOLECULAR_WEIGHT>
323.532

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

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

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
323.287

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
5

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  43  3
22  2  5
3  14  5
4  24  6
5  25  5
6  26  6
7  17  5
8  19  5

$$$$
71316100
  -OEChem-03101714252D

 57 60  0     1  0  0  0  0  0999 V2000
   10.1642    1.9852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.5286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.5237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -0.4763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.9763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -0.4763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750    0.8284    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2868   -0.9832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    1.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    0.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -2.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    1.7789    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1808   -2.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    0.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.0320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179    2.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -1.3215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.3956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -0.0513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    0.9246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.4986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.4986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.3480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.0903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.1063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.4160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.3910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.4384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.5982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.9023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.5237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.1437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.5237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    0.0476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    2.3683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -3.1656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.0120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.6368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    0.0216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -3.0504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -3.0474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.3617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.0484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -1.7189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    2.9373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    2.9847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    2.1092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3568    2.5745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 56  1  0  0  0  0
 22  2  1  1  0  0  0
  2 57  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  1  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  6  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  7 27  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  1  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 18  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 23  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 22  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 21 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
M  END
> <PUBCHEM_COMPOUND_CID>
71316100

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
512

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13S,14S)-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13S,14S)-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13S,14S)-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,13,15-19,22-23H,5-12H2,1-3H3/t13?,15-,16-,17?,18-,19-,20-,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QAAQQTDJEXMIMF-PGDNBVRPSA-N

> <PUBCHEM_XLOGP3>
4.5

> <PUBCHEM_EXACT_MASS>
318.256

> <PUBCHEM_MOLECULAR_FORMULA>
C21H34O2

> <PUBCHEM_MOLECULAR_WEIGHT>
318.501

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.256

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  1  3
22  2  5
3  14  5
4  24  6
5  25  5
6  26  6
7  12  3
8  19  5

$$$$
71316098
  -OEChem-03101714252D

 61 63  0     1  0  0  0  0  0999 V2000
    3.7320   -1.8323    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8256    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   12.3319    0.7978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -2.3356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.3290    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2287   -2.6964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354   -0.9682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    0.7167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9892   -0.2833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232   -0.7833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2572   -0.2833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9354    1.0214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3472   -0.7902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9354   -0.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572    0.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5190    0.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1392   -1.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    1.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3391   -1.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4203   -0.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7455    1.6078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2412   -2.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3549    0.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -2.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4724   -0.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5555    2.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0792   -1.1285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8626   -1.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9933    0.1417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6742    1.8303    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    9.5217    1.6916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7247    1.6916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6844   -1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4728   -0.8973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0451    1.2993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6466    0.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9799   -0.1980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9799    0.6314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3573   -2.4052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7484   -1.7093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6092    1.7167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    2.3367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3692    1.7167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8285    0.2406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304    0.2560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3819    2.1100    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    8.2436   -2.9726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9748    0.2050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3596    0.8298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7349    0.2146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0064   -2.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047   -2.8544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2679   -0.1687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608   -0.8554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9289   -1.5259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0577    2.5577    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   12.1919    2.6964    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   12.9191    1.6920    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   12.9486    0.8615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
 22  3  1  1  0  0  0
  3 61  1  0  0  0  0
 27  4  1  6  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 15  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 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 31  1  6  0  0  0
 12 17  1  0  0  0  0
 12 22  1  0  0  0  0
 12 32  1  6  0  0  0
 13 20  1  0  0  0  0
 13 21  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 17  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 23  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 23  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 28  1  0  0  0  0
 22 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 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 55  1  0  0  0  0
 26 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
M  CHG  2   2   1   5  -1
M  ISO  5  32   2  48   2  58   2  59   2  60   2
M  END
> <PUBCHEM_COMPOUND_CID>
71316098

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
732

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OCBAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCADAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;[(3R,8S,9S,10R,13S,14S,17S)-17-deuterio-10,13-dimethyl-17-[(1S)-1,2,2,2-tetradeuterio-1-hydroxy-ethyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;[(3R,8S,9S,10R,13S,14S,17S)-17-deuterio-10,13-dimethyl-17-[(1S)-1,2,2,2-tetradeuterio-1-hydroxyethyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfate

> <PUBCHEM_IUPAC_NAME>
sodium;[(3R,8S,9S,10R,13S,14S,17S)-17-deuterio-10,13-dimethyl-17-[(1S)-1,2,2,2-tetradeuterio-1-hydroxyethyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfate

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H34O5S.Na/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3;/h4,13,15-19,22H,5-12H2,1-3H3,(H,23,24,25);/q;+1/p-1/t13-,15+,16-,17+,18-,19-,20-,21+;/m0./s1/i1D3,13D,17D;

> <PUBCHEM_IUPAC_INCHIKEY>
JLKPXOMJAHGBHE-NRDJHGOKSA-M

> <PUBCHEM_EXACT_MASS>
425.226

> <PUBCHEM_MOLECULAR_FORMULA>
C21H33NaO5S

> <PUBCHEM_MOLECULAR_WEIGHT>
425.57

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)[O-])C)C)O.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H][C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@H](C4)OS(=O)(=O)[O-])C)C)[C@]([2H])(C([2H])([2H])[2H])O.[Na+]

> <PUBCHEM_CACTVS_TPSA>
95

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
425.226

> <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>
5

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_NONSTANDARDBOND>
2  5  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  30  5
11  31  6
12  32  6
13  24  5
22  3  5
27  4  6
8  19  5
9  29  6

$$$$
71316096
  -OEChem-03101714252D

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    4.2354   -1.0038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9892   -0.3189    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.0451    1.2638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6466    0.5735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9799    0.5959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 22  3  1  6  0  0  0
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 27  4  1  6  0  0  0
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 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
M  CHG  2   2   1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
71316096

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
732

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OCBAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCADAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;[(3R,8S,9S,10R,13S,14S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;[(3R,8S,9S,10R,13S,14S)-10,13-dimethyl-17-[(1S)-1-oxidanylethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;[(3R,8S,9S,10R,13S,14S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H34O5S.Na/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3;/h4,13,15-19,22H,5-12H2,1-3H3,(H,23,24,25);/q;+1/p-1/t13-,15+,16-,17?,18-,19-,20-,21+;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
JLKPXOMJAHGBHE-KRTOWHFASA-M

> <PUBCHEM_EXACT_MASS>
420.195

> <PUBCHEM_MOLECULAR_FORMULA>
C21H33NaO5S

> <PUBCHEM_MOLECULAR_WEIGHT>
420.54

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)[O-])C)C)O.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](C1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@H](C4)OS(=O)(=O)[O-])C)C)O.[Na+]

> <PUBCHEM_CACTVS_TPSA>
95

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
420.195

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_NONSTANDARDBOND>
2  5  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  30  5
11  31  6
12  17  3
13  24  5
22  3  6
27  4  6
8  19  5
9  29  6

$$$$
71316095
  -OEChem-03101714252D

 57 60  0     1  0  0  0  0  0999 V2000
   10.2715    0.6403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.4931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.5592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -0.4408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.9408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -0.4408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750    0.8640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2868   -0.9476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    1.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    0.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6851    1.4503    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1808   -2.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    0.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.9964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4951    2.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -1.2860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.3601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -0.0158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6138    1.6728    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.5342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.5342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.3124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.0547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.1418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.4516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.3555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.4740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.5627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.8668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.5592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.1792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.5592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    0.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.0985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3215    1.9526    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -3.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.0476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.6723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    0.0571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -3.0149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -3.0118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.3262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.0129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -2.6164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9973    2.4003    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   10.1315    2.5390    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   10.8587    1.5345    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   10.8882    0.7040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  1  0  0  0
  1 56  1  0  0  0  0
 22  2  1  1  0  0  0
  2 57  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  1  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  6  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  7 27  1  6  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  1  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 18  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 23  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 22  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 21 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
M  ISO  5  27   2  43   2  53   2  54   2  55   2
M  END
> <PUBCHEM_COMPOUND_CID>
71316095

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
512

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,13,15-19,22-23H,5-12H2,1-3H3/t13-,15-,16-,17+,18-,19-,20-,21+/m0/s1/i1D3,13D,17D

> <PUBCHEM_IUPAC_INCHIKEY>
QAAQQTDJEXMIMF-AOCRBLIRSA-N

> <PUBCHEM_XLOGP3>
4.5

> <PUBCHEM_EXACT_MASS>
323.287

> <PUBCHEM_MOLECULAR_FORMULA>
C21H34O2

> <PUBCHEM_MOLECULAR_WEIGHT>
323.532

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

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

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
323.287

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
5

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  1  5
22  2  5
3  14  5
4  24  6
5  25  5
6  26  6
7  27  6
8  19  5

$$$$
71315333
  -OEChem-03101714252D

 58 61  0     1  0  0  0  0  0999 V2000
    3.7320   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7142    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -0.9997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.4507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2591   -0.9507    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1251   -0.4507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1251    0.5493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4831   -0.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2591    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2752   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0713   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0713    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3771   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6550    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -2.0064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3820    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292   -0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7984   -1.2565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2151   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1810    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7825    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6576    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8606    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4932   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8843   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6087   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9644    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3795   -3.1399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7451    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5051    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1423   -3.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9406   -3.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2750    0.0493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0648   -1.6933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4884    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9672    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2327    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -1.9582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -2.8043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -3.0345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  6  0  0  0
  1 25  1  0  0  0  0
  2 23  2  0  0  0  0
  3 25  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 27  1  6  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 29  1  6  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  1  0  0  0
  8 12  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 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 16  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 16  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 21  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 20  2  0  0  0  0
 15 23  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 22  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  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
 23 24  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 26  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71315333

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
702

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAQAAAAAwYIAAAAAAAECAAAAAGgAAAAAADxSggAICCAAABACIAqDSCAAAAAAgAAAACAEAAEgAABIAAQACAAAEwAAIAYOIyPCPgAAAAAAAAADAAAQAACAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H32O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,7,17-18,20-21H,6,8-13H2,1-4H3/t17-,18?,20+,21+,22+,23-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MZWRIOUCMXPLKV-VMNVZBNLSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
356.235

> <PUBCHEM_MOLECULAR_FORMULA>
C23H32O3

> <PUBCHEM_MOLECULAR_WEIGHT>
356.506

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3C2CC=C4[C@@]3(CC[C@H](C4)OC(=O)C)C)C

> <PUBCHEM_CACTVS_TPSA>
43.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
356.235

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  6
4  27  6
5  11  3
6  29  6
7  17  5
8  18  5

$$$$
71314211
  -OEChem-03101714252D

 60 63  0     1  0  0  0  0  0999 V2000
    9.1469   -2.4822    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7142    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -0.9997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    0.5493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1251   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2591   -0.9507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.4507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4831   -0.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2591    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0713    0.8540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0713   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6550    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2752   -1.9922    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4750   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3771   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3820    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -2.0064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3605    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2151   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9985   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292   -0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6576    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8606    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6339    1.2934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1810    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7825    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6087   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158   -0.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158    0.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2811   -2.6122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7451    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5051    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9644    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3795   -3.1399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1423   -3.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9406   -3.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0648   -1.6933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4884    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9672    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2327    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -1.9582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -2.8043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -3.0345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
 24  2  1  6  0  0  0
  2 26  1  0  0  0  0
  3 23  2  0  0  0  0
  4 26  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  1  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 28  1  6  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 29  1  1  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  6  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 20  1  1  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  1  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 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 19  1  0  0  0  0
 15 40  1  0  0  0  0
 16 19  2  0  0  0  0
 16 21  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 22  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 24  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 24  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 25  1  0  0  0  0
 24 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 27  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71314211

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
685

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAEAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgBAAAABzxSggAICCAAABACIAqDSCAAAAAAgAAAACAEAACgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H33BrO3/c1-13(25)17-5-6-18-21-19(8-10-23(17,18)4)22(3)9-7-16(27-14(2)26)11-15(22)12-20(21)24/h12,16-21H,5-11H2,1-4H3/t16-,17-,18+,19+,20?,21+,22+,23-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XBASGDGJPXJCNL-QONKENNESA-N

> <PUBCHEM_XLOGP3>
5.1

> <PUBCHEM_EXACT_MASS>
436.161

> <PUBCHEM_MOLECULAR_FORMULA>
C23H33BrO3

> <PUBCHEM_MOLECULAR_WEIGHT>
437.418

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)OC(=O)C)C)Br)C

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

> <PUBCHEM_CACTVS_TPSA>
43.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
436.161

> <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>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  1  3
11  23  5
24  2  6
5  17  5
6  28  6
7  29  5
8  30  6
9  20  5

$$$$
71311081
  -OEChem-03101714252D

 55 58  0     1  0  0  0  0  0999 V2000
    2.5357   -2.5373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    2.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.5150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288   -0.4850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.9850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -0.4850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2868   -0.9918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    1.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    0.8197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968    0.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -2.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -2.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    0.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    1.7703    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.0407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1642    1.9765    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -1.3302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.4043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.4900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.4900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    0.9159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.0976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.4074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.3566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.0989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.3997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.4297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.6069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.9110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.5150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.5150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    0.0389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.0543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -3.1742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.0034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.6281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    0.0129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -3.0591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -3.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.3704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.0571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -2.6607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7709    2.1043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0364    2.5832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2921    1.3698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
  1 55  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  1  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  6  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  1  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  1  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 22  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 22  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 23  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
M  ISO  2  21  13  23  13
M  END
> <PUBCHEM_COMPOUND_CID>
71311081

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
550

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAAgAEBIAAQAAQAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1/i1+1,13+1

> <PUBCHEM_IUPAC_INCHIKEY>
ORNBQBCIOKFOEO-YYIVFZRDSA-N

> <PUBCHEM_XLOGP3>
4.2

> <PUBCHEM_EXACT_MASS>
318.247

> <PUBCHEM_MOLECULAR_FORMULA>
C21H32O2

> <PUBCHEM_MOLECULAR_WEIGHT>
318.47

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2[13C](=O)[13CH3])CC=C4[C@@]3(CC[C@@H](C4)O)C

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.247

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
2

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  5
3  15  5
4  24  6
5  25  5
6  26  6
7  18  5
9  21  5

$$$$
71309947
  -OEChem-03101714252D

 59 61  0     1  0  0  0  0  0999 V2000
    3.7320   -1.7854    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7787    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.5961   -2.2887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6427    2.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.2820    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2287   -2.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354   -0.9213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    0.7636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9892   -0.2364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232   -0.7364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2572   -0.2364    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3472   -0.7432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232    1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9354    1.0684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2572    0.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9354   -0.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5190    0.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1392   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3391   -1.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    1.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4203   -0.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2412   -2.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3549    0.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -2.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4724   -0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7455    1.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7920    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.6583    1.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0792   -1.0816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8626   -1.1557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7941    0.0736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5217    1.7386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7247    1.7386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7449    1.6584    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    8.0451    1.3462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6466    0.6560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6844   -1.1080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4728   -0.8503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9799   -0.1511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9799    0.6784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3573   -2.3583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7484   -1.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6092    1.7636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    2.3836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3692    1.7636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8285    0.2875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304    0.3029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2436   -2.9256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9748    0.2520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3596    0.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7349    0.2615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0064   -2.8105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047   -2.8074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2679   -0.1218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608   -0.8085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9289   -1.4789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2243    0.9933    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   12.9115    1.8124    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   12.4052    0.6805    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  3 27  1  0  0  0  0
  4 26  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 20  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 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  0  0  0  0
 12 19  1  0  0  0  0
 12 21  1  0  0  0  0
 12 23  1  1  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  6  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 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 22  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 22  2  0  0  0  0
 19 24  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 25  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 27  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 27  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 28  1  0  0  0  0
 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
M  CHG  2   2   1   5  -1
M  ISO  4  34   2  57   2  58   2  59   2
M  END
> <PUBCHEM_COMPOUND_CID>
71309947

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
772

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OCBAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICAAAAAACIAqBSADAAAAAgAAAACAEAAAgAABIAAQAAAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;[(8S,10R,13S,14S,17R)-17-deuterio-10,13-dimethyl-17-(2,2,2-trideuterioacetyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;[(8S,10R,13S,14S,17R)-17-deuterio-10,13-dimethyl-17-(2,2,2-trideuterio-1-oxoethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfate

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H32O5S.Na/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3;/h4,15-19H,5-12H2,1-3H3,(H,23,24,25);/q;+1/p-1/t15?,16-,17-,18-,19?,20-,21+;/m0./s1/i1D3,17D;

> <PUBCHEM_IUPAC_INCHIKEY>
QQVJEIZJHDPTSH-KSVJGDSJSA-M

> <PUBCHEM_EXACT_MASS>
422.204

> <PUBCHEM_MOLECULAR_FORMULA>
C21H31NaO5S

> <PUBCHEM_MOLECULAR_WEIGHT>
422.548

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)[O-])C)C.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H][C@]1(CC[C@@H]2[C@@]1(CCC3[C@H]2CC=C4[C@@]3(CCC(C4)OS(=O)(=O)[O-])C)C)C(=O)C([2H])([2H])[2H].[Na+]

> <PUBCHEM_CACTVS_TPSA>
91.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
422.204

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
4

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_NONSTANDARDBOND>
2  5  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  30  5
11  15  3
12  23  5
14  26  6
27  3  3
8  20  5
9  29  6

$$$$
71309733
  -OEChem-03101714252D

 59 61  0     1  0  0  0  0  0999 V2000
    3.7320   -1.8765    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8698    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.5961   -2.3799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5783    2.6720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.3732    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2287   -2.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354   -1.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    0.6725    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9892   -0.3275    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232   -0.8275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2572   -0.3275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3472   -0.8344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232    1.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9354    0.9772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2572    0.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9354   -0.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5190    0.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1392   -1.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3391   -1.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    1.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4203   -0.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2412   -2.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3549    0.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -2.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4724   -0.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2461    1.9277    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2246    2.1339    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
   10.0792   -1.1728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8626   -1.2468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9933    0.0975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5217    1.6474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7247    1.6474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4980    1.4166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0451    1.2551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6466    0.5648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6844   -1.1992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4728   -0.9415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9799   -0.2423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9799    0.5872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3573   -2.4494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7484   -1.7535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6092    1.6725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    2.2925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3692    1.6725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8285    0.1964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304    0.2117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2436   -3.0168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9748    0.1608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3596    0.7856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7349    0.1704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0064   -2.9017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047   -2.8986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2679   -0.2130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608   -0.8996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9289   -1.5701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8313    2.2618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0967    2.7406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3525    1.5273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
 27  3  1  1  0  0  0
  4 26  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 20  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 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  6  0  0  0
 12 19  1  0  0  0  0
 12 21  1  0  0  0  0
 12 23  1  1  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  1  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 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 22  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 22  2  0  0  0  0
 19 24  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 25  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 27  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 27  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 28  1  0  0  0  0
 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
M  CHG  2   2   1   5  -1
M  ISO  2  26  13  28  13
M  END
> <PUBCHEM_COMPOUND_CID>
71309733

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
772

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OCBAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICAAAAAACIAqBSADAAAAAgAAAACAEAAAgAABIAAQAAAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;[(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(1-oxoethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H32O5S.Na/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3;/h4,15-19H,5-12H2,1-3H3,(H,23,24,25);/q;+1/p-1/t15-,16-,17+,18-,19-,20-,21+;/m0./s1/i1+1,13+1;

> <PUBCHEM_IUPAC_INCHIKEY>
QQVJEIZJHDPTSH-IGMBMRLASA-M

> <PUBCHEM_EXACT_MASS>
420.186

> <PUBCHEM_MOLECULAR_FORMULA>
C21H31NaO5S

> <PUBCHEM_MOLECULAR_WEIGHT>
420.508

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)[O-])C)C.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2[13C](=O)[13CH3])CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)[O-])C.[Na+]

> <PUBCHEM_CACTVS_TPSA>
91.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
420.186

> <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>
2

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_NONSTANDARDBOND>
2  5  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  30  5
11  31  6
12  23  5
14  26  5
27  3  5
8  20  5
9  29  6

$$$$
70972064
  -OEChem-03101714252D

 75 79  0     1  0  0  0  0  0999 V2000
    6.8671   -2.7765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4534    4.9248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.7765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.7765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.7765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.7765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.2765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.7765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8963    3.4204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7643    2.9238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7681    1.9238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9040    1.4204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8920    0.3789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0322    2.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1018    4.3930    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0361    1.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4987    3.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    4.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6801    1.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7920   -0.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0284    3.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9421   -0.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6921    0.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0279    0.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8046   -1.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295   -1.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4311    5.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.7765    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7381    6.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.2765    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010   -4.2765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -4.7765    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -3.2765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -4.2765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -2.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5426    2.5820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4993    2.3572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6385    0.9926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8179    3.4989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4221    2.8071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3225    4.9724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3400    1.4179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7137   -1.8116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3281    5.8961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9284    6.6765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1480    6.2768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.6565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.8965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.0865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -4.4665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -6.0865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.3965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 28  1  1  1  0  0  0
 30  1  1  1  0  0  0
  2 27  2  0  0  0  0
  3 30  1  0  0  0  0
  3 33  1  0  0  0  0
 31  4  1  6  0  0  0
  4 72  1  0  0  0  0
 32  5  1  1  0  0  0
  5 73  1  0  0  0  0
 34  6  1  6  0  0  0
  6 74  1  0  0  0  0
  7 35  1  0  0  0  0
  7 75  1  0  0  0  0
  8 35  2  0  0  0  0
  9 10  1  0  0  0  0
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  9 15  1  0  0  0  0
  9 21  1  1  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 36  1  6  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
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 12 38  1  6  0  0  0
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 13 22  1  0  0  0  0
 13 24  1  1  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
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 15 18  1  0  0  0  0
 15 27  1  1  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 18  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 23  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 23  2  0  0  0  0
 20 25  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 26  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 28  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  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 29  1  0  0  0  0
 28 63  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 30 31  1  0  0  0  0
 30 67  1  0  0  0  0
 31 32  1  0  0  0  0
 31 68  1  0  0  0  0
 32 34  1  0  0  0  0
 32 69  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  1  0  0  0
 33 70  1  0  0  0  0
 34 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70972064

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
902

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAYAAAAA0YIEAAAAAAGCAAAAAGgAACAAADxSwgAMCCAAABgCIAqDSCAIAAAAgAAAACAFAAAgREBYAAQQiQAAF4AAPAAPK7PzPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H40O8/c1-13(28)17-6-7-18-16-5-4-14-12-15(8-10-26(14,2)19(16)9-11-27(17,18)3)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h4,15-23,25,29-31H,5-12H2,1-3H3,(H,32,33)/t15-,16-,17+,18-,19-,20-,21-,22+,23-,25+,26-,27+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OIXRDYLASYTIRO-AXFCALRASA-N

> <PUBCHEM_XLOGP3>
2.9

> <PUBCHEM_EXACT_MASS>
492.272

> <PUBCHEM_MOLECULAR_FORMULA>
C27H40O8

> <PUBCHEM_MOLECULAR_WEIGHT>
492.609

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
134

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
492.272

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
12

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
28  1  5
30  1  5
10  36  6
11  37  5
12  38  6
13  24  5
15  27  5
33  35  5
31  4  6
32  5  5
34  6  6
9  21  5

$$$$
70402130
  -OEChem-03101714252D

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 30 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70402130

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
770

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAqDSCAIAAAAgAAAACAFAAAgAABIAAQQCAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H36O5/c1-15(26)29-14-23(28)22-8-7-20-19-6-5-17-13-18(30-16(2)27)9-11-24(17,3)21(19)10-12-25(20,22)4/h5,18-22H,6-14H2,1-4H3/t18?,19-,20-,21-,22+,24-,25-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UVOTXHBDYFWIBF-XASMCZEVSA-N

> <PUBCHEM_XLOGP3>
4.7

> <PUBCHEM_EXACT_MASS>
416.256

> <PUBCHEM_MOLECULAR_FORMULA>
C25H36O5

> <PUBCHEM_MOLECULAR_WEIGHT>
416.558

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

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

> <PUBCHEM_CACTVS_TPSA>
69.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
416.256

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
25  1  3
10  21  5
11  23  5
6  18  5
7  31  6
8  32  5
9  33  6

$$$$
59702384
  -OEChem-03101714252D

 54 58  0     1  0  0  0  0  0999 V2000
    3.1386   -2.5668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0169   -0.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7997    2.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4597   -1.0947    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7227   -1.7618    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3258   -1.5947    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1278   -2.6696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1918   -1.0947    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1166   -2.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1918   -0.0948    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4597   -0.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3258    0.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0857    0.4399    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5937   -0.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0857   -1.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9918   -0.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0606    1.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9918   -1.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2159    0.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9356    0.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9918    2.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9356    1.5463    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8269   -1.9598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1279   -3.5196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1870   -1.7147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1157   -3.1866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7330   -2.6326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7311   -0.4006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2477    0.4879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8492   -0.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7243    0.8802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.8802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9037   -0.0578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0568   -0.2848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2837   -1.1317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6811   -2.0992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4794   -2.1084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8381    2.1033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4524    1.4044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5275   -1.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5217    1.4725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6766    1.2391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9100    0.3939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1446   -0.1224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5464    0.5674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3854    2.5606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5872    2.5513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7473   -1.0161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338   -1.8350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2527   -2.1485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9320    2.1663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7973    2.6696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2 16  2  0  0  0  0
  3 24  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 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  6  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 20  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 19  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 23  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 24  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 24  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59702384

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
639

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAEgAAAYAAAAA0YIEAAAAAAGCAAAAAGgAACAAAD1SggAICAAAABgCIAqBSAAIAAAAgAAAACAFAAAgAEBYAAQQCQAAE4AAIAAOIyPCPgAAAAAAAAADAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30O3/c1-12(22)21-18(24-21)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h4,14-18,23H,5-11H2,1-3H3/t14?,15?,16?,17?,18-,19?,20?,21?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UQVIXFCYKBWZPJ-RKXULDSVSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
330.219

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30O3

> <PUBCHEM_MOLECULAR_WEIGHT>
330.468

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C12C(O1)CC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C12[C@H](O1)CC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C

> <PUBCHEM_CACTVS_TPSA>
49.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.219

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  3
13  20  3
24  3  3
4  14  3
5  16  3
6  9  3
7  26  6
8  15  3

$$$$
53929755
  -OEChem-03101714252D

 58 61  0     1  0  0  0  0  0999 V2000
    2.5357   -2.0175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    3.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.0348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288    1.0348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.4652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968    0.0348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2868   -0.4720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    1.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    1.3396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968    1.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599    0.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    0.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    2.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.5208    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1847   -3.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    2.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -0.8104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -0.8845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329    0.4598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    2.0098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    2.0098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    1.4358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.6175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.9272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -0.8368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -0.5791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.0871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.3912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.9496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    2.0348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.6548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    2.0348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    0.5587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.5741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.5232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    1.1480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    0.5328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -2.5393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -2.5362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075    0.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -0.5372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -2.1408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5647   -3.0368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1871   -3.6544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047   -3.0320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2921    1.8896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7709    2.6242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0364    3.1030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
  1 58  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 25  1  6  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  1  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 26  1  1  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  6  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  1  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  1  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 17  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 20  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 23  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 22  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 22  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 24  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53929755

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
591

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCIAoBQAAAAAAAgAAAACAEAAAgAEBIAAAAAQAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H34O2/c1-13-11-16-18-6-5-17(14(2)23)21(18,3)10-8-19(16)22(4)9-7-15(24)12-20(13)22/h15-19,24H,5-12H2,1-4H3/t15-,16-,17+,18-,19-,21+,22+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IQGZWLYDESGLID-WKHXEXGJSA-N

> <PUBCHEM_XLOGP3>
4.1

> <PUBCHEM_EXACT_MASS>
330.256

> <PUBCHEM_MOLECULAR_FORMULA>
C22H34O2

> <PUBCHEM_MOLECULAR_WEIGHT>
330.512

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4C(=O)C)C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C2C[C@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3C1)CC[C@@H]4C(=O)C)C)C)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.256

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  5
3  25  6
4  15  5
5  26  5
6  27  6
7  18  5
9  21  5

$$$$
53775479
  -OEChem-03101714252D

 61 64  0     1  0  0  0  0  0999 V2000
    8.5179    3.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.0175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.0348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.0348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.4652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968    0.0348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750    1.3396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2868   -0.4720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    1.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    1.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.5349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0789   -1.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599    0.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    0.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    2.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4586    0.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.5208    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1847   -3.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    2.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -0.8104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -0.8845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329    0.4598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    1.4358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    2.0098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    2.0098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -0.8368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -0.5791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.6175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.9272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404    1.0872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.0871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.3912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    2.0348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.6548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    2.0348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    0.5587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.5741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.5232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    1.1480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    0.5328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -2.5393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -2.5362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4586   -0.0852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0786    0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4586    1.1548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075    0.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -0.5372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -2.1408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5647   -3.0368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1871   -3.6544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047   -3.0320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2921    1.8896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7709    2.6242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0364    3.1030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
 23  2  1  1  0  0  0
  2 61  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 26  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 27  1  1  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 28  1  6  0  0  0
  7 12  1  0  0  0  0
  7 19  1  1  0  0  0
  7 29  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  1  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 21  1  6  0  0  0
 12 36  1  0  0  0  0
 13 17  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 17  2  0  0  0  0
 14 20  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 22  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 24  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 25  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 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 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53775479

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
620

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCIAoBQAAAAAAAgAAAACAEAAAgAEBIAAAAAQAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H36O2/c1-13-10-17-18(22(4)8-6-16(25)12-19(13)22)7-9-23(5)20(17)11-14(2)21(23)15(3)24/h14,16-18,20-21,25H,6-12H2,1-5H3/t14-,16+,17-,18+,20+,21-,22-,23+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DRPLHESJRFWVSU-RQKNUZMPSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
344.272

> <PUBCHEM_MOLECULAR_FORMULA>
C23H36O2

> <PUBCHEM_MOLECULAR_WEIGHT>
344.539

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2C3CC(=C4CC(CCC4(C3CCC2(C1C(=O)C)C)C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1C[C@H]2[C@@H]3CC(=C4C[C@H](CC[C@@]4([C@H]3CC[C@@]2([C@H]1C(=O)C)C)C)O)C

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.272

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  21  6
23  2  5
3  15  5
4  26  6
5  27  5
6  28  6
7  19  5
8  18  5

$$$$
45479746
  -OEChem-03101714252D

 60 62  0     1  0  0  0  0  0999 V2000
    1.4022    1.1403    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9957    7.7980    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.2663    0.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2484    5.6888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381    1.6436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989    0.2762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056    2.0044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6594    3.6893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6594    2.6893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7934    2.1893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9273    2.6893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0173    2.1824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7934    4.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6056    3.9940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9273    3.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6056    2.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1892    3.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8094    1.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0093    1.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6594    4.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0905    2.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9114    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0250    3.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0739    0.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1426    2.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9163    4.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1343    1.1336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8948    5.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7493    1.8440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5328    1.7699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6635    3.1143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1919    4.6642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3948    4.6642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1682    4.4333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7153    4.2719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3168    3.5816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3546    1.8176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1430    2.0753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6501    2.7745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6501    3.6040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0275    0.5674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4186    1.2632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2794    4.6893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6594    5.3093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0394    4.6893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4987    3.2132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7006    3.2285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9138    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6450    3.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298    3.8024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4051    3.1872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6766    0.1151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4748    0.1182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9381    2.8038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5310    2.1172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991    1.4467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0226    4.5441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5015    5.2786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7669    5.7574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
 27  3  1  1  0  0  0
  4 26  2  0  0  0  0
  5 60  1  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 20  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 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  6  0  0  0
 12 19  1  0  0  0  0
 12 21  1  0  0  0  0
 12 23  1  1  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  1  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 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 22  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 22  2  0  0  0  0
 19 24  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 25  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 27  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 27  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 28  1  0  0  0  0
 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
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
45479746

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
766

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OCBAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAICIAqBSADAAAAAgAAAACAEAAAgAABIAAQAAAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;[(3S,8S,9S,10R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H32O5S.Na/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3;/h4,15-19H,5-12H2,1-3H3,(H,23,24,25);/q;+1/t15-,16-,17+,18-,19-,20-,21+;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
QQVJEIZJHDPTSH-UTNKIXDHSA-N

> <PUBCHEM_EXACT_MASS>
419.187

> <PUBCHEM_MOLECULAR_FORMULA>
C21H32NaO5S+

> <PUBCHEM_MOLECULAR_WEIGHT>
419.532

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)O)C)C.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)C.[Na+]

> <PUBCHEM_CACTVS_TPSA>
89

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
419.187

> <PUBCHEM_TOTAL_CHARGE>
1

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  30  5
11  31  6
12  23  5
14  26  5
27  3  5
8  20  5
9  29  6

$$$$
45357108
  -OEChem-03101714252D

 58 61  0     1  0  0  0  0  0999 V2000
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    9.7142    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -0.9997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.4507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2591   -0.9507    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1251   -0.4507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1251    0.5493    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4831   -0.9575    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3931    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2591    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2752   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0713   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0713    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3771   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6550    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -2.0064    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.3820    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292   -0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7984   -1.2565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2151   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1810    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7825    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6576    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8606    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4932   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8843   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6087   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9644    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3795   -3.1399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7451    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5051    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1423   -3.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9406   -3.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2750    0.0493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0648   -1.6933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4884    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9672    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2327    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -1.9582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -2.8043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -3.0345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 25  1  0  0  0  0
  2 23  2  0  0  0  0
  3 25  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 27  1  6  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 29  1  6  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 16  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 16  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 21  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 20  2  0  0  0  0
 15 23  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 22  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  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
 23 24  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 26  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45357108

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
702

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAQAAAAAwYIAAAAAAAECAAAAAGgAAAAAADxSggAICCAAABACIAqDSCAAAAAAgAAAACAEAAEgAABIAAQACAAAEwAAIAYOIyPCPgAAAAAAAAADAAAQAACAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H32O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,7,17-18,20-21H,6,8-13H2,1-4H3/t17?,18?,20-,21-,22?,23?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MZWRIOUCMXPLKV-KNKJXVFWSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
356.235

> <PUBCHEM_MOLECULAR_FORMULA>
C23H32O3

> <PUBCHEM_MOLECULAR_WEIGHT>
356.506

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=CC[C@@H]2C1(CC[C@H]3C2CC=C4C3(CCC(C4)OC(=O)C)C)C

> <PUBCHEM_CACTVS_TPSA>
43.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
356.235

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  3
4  27  6
5  11  3
6  29  6
7  17  3
8  18  3

$$$$
44147126
  -OEChem-03101714252D

106109  0     1  0  0  0  0  0999 V2000
   17.5883   -2.2326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5705    2.8192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7281   -0.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9814    0.8197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.9814   -0.1803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.1154   -0.6803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2494   -0.1803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.3394   -0.6872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.9276    1.1244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.1154    1.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2494    0.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9276   -0.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5113    0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1315   -1.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3313   -1.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9814    1.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4125   -0.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2334   -2.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3471    0.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3959   -2.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2383    2.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4647   -0.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4563   -1.7360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.2168    2.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7242   -1.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8563   -2.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9922   -1.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1243   -2.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2602   -1.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3922   -2.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5281   -1.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6602   -2.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7961   -1.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0641   -1.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961   -2.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320   -1.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -1.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0714   -1.0255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8548   -1.0996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9855    0.2447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4902    1.5638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5139    1.7946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7169    1.7946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0373    1.4023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6388    0.7120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6766   -1.0519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4650   -0.7943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9721   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9721    0.7344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3495   -2.3022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7406   -1.6063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6014    1.8197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9814    2.4397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3614    1.8197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8207    0.3436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0226    0.3590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2358   -2.8696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9671    0.3080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3519    0.9328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7271    0.3176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9986   -2.7544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7969   -2.7514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2601   -0.0657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8530   -0.7524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4551   -2.3560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3447    1.6745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8235    2.4090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0890    2.8878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4559   -2.6994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2530   -2.7024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3926   -1.2492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5955   -1.2461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7239   -2.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5210   -2.6958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6605   -1.2425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8635   -1.2395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9919   -2.6860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7889   -2.6891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9285   -1.2359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1314   -1.2328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2598   -2.6793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0569   -2.6824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7985   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9258   -2.8192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4644   -1.2225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6674   -1.2194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7958   -2.6660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5928   -2.6691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7324   -1.2158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9353   -1.2128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0637   -2.6593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8608   -2.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0003   -1.2092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2033   -1.2061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317   -2.6526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287   -2.6557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683   -1.2025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712   -1.1994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -1.6344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -2.4805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -2.7107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  1 25  1  0  0  0  0
  2 21  2  0  0  0  0
  3 25  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 43  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 44  1  1  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 45  1  6  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  1  0  0  0
  9 13  1  0  0  0  0
  9 21  1  1  0  0  0
  9 46  1  0  0  0  0
 10 11  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 12 13  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 14 18  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 17 22  1  0  0  0  0
 17 60  1  0  0  0  0
 17 61  1  0  0  0  0
 18 62  1  0  0  0  0
 19 63  1  0  0  0  0
 19 64  1  0  0  0  0
 19 65  1  0  0  0  0
 20 23  1  0  0  0  0
 20 66  1  0  0  0  0
 20 67  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 68  1  0  0  0  0
 22 69  1  0  0  0  0
 23 70  1  0  0  0  0
 24 71  1  0  0  0  0
 24 72  1  0  0  0  0
 24 73  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 74  1  0  0  0  0
 26 75  1  0  0  0  0
 27 28  1  0  0  0  0
 27 76  1  0  0  0  0
 27 77  1  0  0  0  0
 28 29  1  0  0  0  0
 28 78  1  0  0  0  0
 28 79  1  0  0  0  0
 29 30  1  0  0  0  0
 29 80  1  0  0  0  0
 29 81  1  0  0  0  0
 30 31  1  0  0  0  0
 30 82  1  0  0  0  0
 30 83  1  0  0  0  0
 31 32  1  0  0  0  0
 31 84  1  0  0  0  0
 31 85  1  0  0  0  0
 32 33  1  0  0  0  0
 32 86  1  0  0  0  0
 32 87  1  0  0  0  0
 33 34  2  0  0  0  0
 33 88  1  0  0  0  0
 34 35  1  0  0  0  0
 34 89  1  0  0  0  0
 35 36  1  0  0  0  0
 35 90  1  0  0  0  0
 35 91  1  0  0  0  0
 36 37  1  0  0  0  0
 36 92  1  0  0  0  0
 36 93  1  0  0  0  0
 37 38  1  0  0  0  0
 37 94  1  0  0  0  0
 37 95  1  0  0  0  0
 38 39  1  0  0  0  0
 38 96  1  0  0  0  0
 38 97  1  0  0  0  0
 39 40  1  0  0  0  0
 39 98  1  0  0  0  0
 39 99  1  0  0  0  0
 40 41  1  0  0  0  0
 40100  1  0  0  0  0
 40101  1  0  0  0  0
 41 42  1  0  0  0  0
 41102  1  0  0  0  0
 41103  1  0  0  0  0
 42104  1  0  0  0  0
 42105  1  0  0  0  0
 42106  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44147126

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
932

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAqDSCAAAAAAgAAAICAEAAAgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C39H64O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-37(41)42-32-25-27-38(3)31(29-32)21-22-33-35-24-23-34(30(2)40)39(35,4)28-26-36(33)38/h12-13,21,32-36H,5-11,14-20,22-29H2,1-4H3/b13-12+/t32-,33-,34+,35-,36-,38-,39+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NYLBKILFDPZTOR-KSGPFJKMSA-N

> <PUBCHEM_XLOGP3>
12.3

> <PUBCHEM_EXACT_MASS>
580.486

> <PUBCHEM_MOLECULAR_FORMULA>
C39H64O3

> <PUBCHEM_MOLECULAR_WEIGHT>
580.938

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(=O)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4C(=O)C)C)C

> <PUBCHEM_CACTVS_TPSA>
43.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
580.486

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
4  16  5
5  43  6
6  44  5
7  45  6
8  19  5
9  21  5

$$$$
44146546
  -OEChem-03101714252D

 77 80  0     1  0  0  0  0  0999 V2000
    2.2702    0.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2523    5.6888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099    2.1402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9747   11.7506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8226    9.6815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8377    8.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    9.4027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5625   10.9416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024    9.6815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1435    8.3943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6632    3.6893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6632    2.6893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7972    2.1893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9312    2.6893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0212    2.1824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6095    3.9940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7972    4.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9312    3.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6095    2.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1931    3.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8133    1.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0132    1.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6632    4.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0944    2.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9152    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289    3.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0777    0.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9201    4.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1465    2.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381    1.1336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8986    5.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    1.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381    0.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2535    9.9905    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5625   10.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8715    9.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0945    8.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7532    1.8440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5366    1.7699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6673    3.1143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1720    4.4333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1958    4.6642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3987    4.6642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7192    4.2719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206    3.5816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3584    1.8176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1468    2.0753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6540    2.7745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6540    3.6040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0313    0.5674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4224    1.2632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2832    4.6893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6632    5.3093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0432    4.6893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5026    3.2132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044    3.2285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9176    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489    3.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0337    3.8024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4089    3.1872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6804    0.1151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4787    0.1182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9419    2.8038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5348    2.1172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030    1.4467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0265    4.5441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5053    5.2786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7708    5.7574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2302    1.1817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8461    0.1055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1565    9.3781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    8.7827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9269   11.4432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417   10.0964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0146    7.7879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6827    8.8092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 30  1  1  1  0  0  0
  1 32  1  0  0  0  0
  2 28  2  0  0  0  0
  3 32  2  0  0  0  0
  4 35  2  0  0  0  0
  5 36  2  0  0  0  0
  6 37  2  0  0  0  0
  7 34  1  0  0  0  0
  7 36  1  0  0  0  0
  7 73  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  8 74  1  0  0  0  0
  9 34  1  0  0  0  0
  9 37  1  0  0  0  0
  9 75  1  0  0  0  0
 10 37  1  0  0  0  0
 10 76  1  0  0  0  0
 10 77  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 23  1  1  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 38  1  6  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 13 39  1  1  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 40  1  6  0  0  0
 15 22  1  0  0  0  0
 15 24  1  0  0  0  0
 15 26  1  1  0  0  0
 16 20  1  0  0  0  0
 16 28  1  1  0  0  0
 16 41  1  0  0  0  0
 17 18  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 20  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 25  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 25  2  0  0  0  0
 22 27  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 29  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 27 30  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 30 65  1  0  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 32 33  1  0  0  0  0
 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
 34 35  1  0  0  0  0
 34 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44146546

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
875

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAAAAAAAAAAAAAAAAAeIAAAAwYIAAAAAAAGCAAAAAHgAQAAAADxThgAYDCALABACIAqHSGAAAAAAgAAAACIGIAAiAQBIAASASAAAM1yIIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;(2,5-dioxoimidazolidin-4-yl)urea

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester;(2,5-dioxo-4-imidazolidinyl)urea

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;(2,5-dioxoimidazolidin-4-yl)urea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2,5-bis(oxidanylidene)imidazolidin-4-yl]urea;[(3S,8S,9S,10R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ethanoate

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H34O3.C4H6N4O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4;5-3(10)6-1-2(9)8-4(11)7-1/h5,17-21H,6-13H2,1-4H3;1H,(H3,5,6,10)(H2,7,8,9,11)/t17-,18-,19+,20-,21-,22-,23+;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
UTYSKAACRIRCDK-YTUHENKESA-N

> <PUBCHEM_EXACT_MASS>
516.295

> <PUBCHEM_MOLECULAR_FORMULA>
C27H40N4O6

> <PUBCHEM_MOLECULAR_WEIGHT>
516.639

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C.C1(C(=O)NC(=O)N1)NC(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C.C1(C(=O)NC(=O)N1)NC(=O)N

> <PUBCHEM_CACTVS_TPSA>
157

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
516.295

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
72

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
30  1  5
11  23  5
12  38  6
13  39  5
14  40  6
15  26  5
16  28  5
34  9  3

$$$$
44146237
  -OEChem-03101714252D

 63 66  0     1  0  0  0  0  0999 V2000
    4.2354   -0.7091    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5732    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    4.5961   -2.0765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5783    2.9754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2287   -2.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    0.9758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9892   -0.0242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232   -0.5242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2572   -0.0242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3472   -0.5310    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232    1.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9354    1.2806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2572    0.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9354   -0.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5190    0.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1392   -1.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3391   -1.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    1.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4203    0.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2412   -2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3549    0.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -2.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4724   -0.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2461    2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2246    2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0792   -0.8694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8626   -0.9435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9933    0.4008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5217    1.9508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7247    1.9508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4980    1.7199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0451    1.5584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6466    0.8682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6844   -0.8958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4728   -0.6381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9799    0.0611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9799    0.8906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3573   -2.1461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7484   -1.4502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6092    1.9758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    2.5958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3692    1.9758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8285    0.4997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304    0.5151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2436   -2.7134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9748    0.4642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3596    1.0889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7349    0.4737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0064   -2.5983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047   -2.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2679    0.0904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608   -0.5963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9289   -1.2667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3525    1.8306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8313    2.5652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0967    3.0440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5366   -2.9754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -1.0284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -1.8744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -2.1046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
 26  3  1  1  0  0  0
  4 25  2  0  0  0  0
  5 28  1  0  0  0  0
  6 60  1  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 19  1  1  0  0  0
  8  9  1  0  0  0  0
  8 15  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 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 31  1  6  0  0  0
 11 18  1  0  0  0  0
 11 20  1  0  0  0  0
 11 22  1  1  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  1  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 21  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 21  2  0  0  0  0
 18 23  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 24  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  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 26  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 27  1  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44146237

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
736

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAJAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACCAADxSggAICAAAAARCIAqBSAAAAAAAgAAAACAEAAAgAABIAAQAAAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(3S,8S,9S,10R,13S,14S,17S)-3-[hydroxy(methoxy)phosphinothioyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

> <PUBCHEM_IUPAC_NAME>
1-[(3S,8S,9S,10R,13S,14S,17S)-3-[hydroxy(methoxy)phosphinothioyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H35O4PS/c1-14(23)18-7-8-19-17-6-5-15-13-16(26-27(24,28)25-4)9-11-21(15,2)20(17)10-12-22(18,19)3/h5,16-20H,6-13H2,1-4H3,(H,24,28)/t16-,17-,18+,19-,20-,21-,22+,27?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OTIRNHUFDPCFBQ-UPOIFNSVSA-N

> <PUBCHEM_XLOGP3>
5.4

> <PUBCHEM_EXACT_MASS>
426.199

> <PUBCHEM_MOLECULAR_FORMULA>
C22H35O4PS

> <PUBCHEM_MOLECULAR_WEIGHT>
426.552

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

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

> <PUBCHEM_CACTVS_TPSA>
87.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
426.199

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  31  6
11  22  5
13  25  5
26  3  5
7  19  5
8  29  6
9  30  5

$$$$
23689388
  -OEChem-03101714252D

 59 61  0     1  0  0  0  0  0999 V2000
    3.7320   -1.8422    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8356    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.5961   -2.3456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5783    2.7063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.3389    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2287   -2.7063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354   -0.9781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    0.7068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9892   -0.2932    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1232   -0.7932    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2572   -0.2932    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3472   -0.8001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232    1.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9354    1.0115    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2572    0.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9354   -0.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5190    0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1392   -1.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3391   -1.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    1.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4203   -0.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2412   -2.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3549    0.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -2.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4724   -0.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2461    1.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8489    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.2246    2.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0548   -0.9098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6625   -1.0991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7941    0.0168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5217    1.6817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7247    1.6817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4980    1.4508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0451    1.2894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6466    0.5991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6844   -1.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4728   -0.9072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9799   -0.2080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9799    0.6215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3573   -2.4151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7484   -1.7192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6092    1.7068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    2.3268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3692    1.7068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8285    0.2307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304    0.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2436   -2.9825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9748    0.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3596    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7349    0.2047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0064   -2.8674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047   -2.8643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2679   -0.1787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608   -0.8653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9289   -1.5358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3525    1.5616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8313    2.2961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0967    2.7749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  3 27  1  0  0  0  0
  4 26  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 20  1  1  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  0  0  0  0
 12 19  1  0  0  0  0
 12 21  1  0  0  0  0
 12 23  1  1  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  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 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 22  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 22  2  0  0  0  0
 19 24  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 25  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 27  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 27  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 28  1  0  0  0  0
 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
M  CHG  2   2   1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23689388

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
772

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OCBAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICAAAAAACIAqBSADAAAAAgAAAACAEAAAgAABIAAQAAAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H32O5S.Na/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3;/h4,15-19H,5-12H2,1-3H3,(H,23,24,25);/q;+1/p-1/t15?,16?,17?,18?,19?,20-,21+;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
QQVJEIZJHDPTSH-BJLBYMQZSA-M

> <PUBCHEM_EXACT_MASS>
418.179

> <PUBCHEM_MOLECULAR_FORMULA>
C21H31NaO5S

> <PUBCHEM_MOLECULAR_WEIGHT>
418.524

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)[O-])C)C.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CCC(C4)OS(=O)(=O)[O-])C)C.[Na+]

> <PUBCHEM_CACTVS_TPSA>
91.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.179

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_NONSTANDARDBOND>
2  5  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  18  3
11  15  3
12  23  5
14  26  3
27  3  3
8  20  5
9  16  3

$$$$
23682212
  -OEChem-03101714252D

 59 61  0     1  0  0  0  0  0999 V2000
    3.7320   -1.8422    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8356    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.5961   -2.3456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5783    2.7063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.3389    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2287   -2.7063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354   -0.9781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    0.7068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9892   -0.2932    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1232   -0.7932    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2572   -0.2932    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3472   -0.8001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232    1.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9354    1.0115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2572    0.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9354   -0.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5190    0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1392   -1.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3391   -1.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    1.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4203   -0.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2412   -2.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3549    0.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -2.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4724   -0.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2461    1.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2246    2.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0792   -1.1385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8626   -1.2126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9933    0.1318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5217    1.6817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7247    1.6817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4980    1.4508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0451    1.2894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6466    0.5991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6844   -1.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4728   -0.9072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9799   -0.2080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9799    0.6215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3573   -2.4151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7484   -1.7192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6092    1.7068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    2.3268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3692    1.7068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8285    0.2307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304    0.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2436   -2.9825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9748    0.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3596    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7349    0.2047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0064   -2.8674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047   -2.8643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2679   -0.1787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608   -0.8653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9289   -1.5358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3525    1.5616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8313    2.2961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0967    2.7749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
 27  3  1  1  0  0  0
  4 26  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 20  1  1  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  0  0  0  0
 12 19  1  0  0  0  0
 12 21  1  0  0  0  0
 12 23  1  1  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  1  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 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 22  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 22  2  0  0  0  0
 19 24  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 25  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 27  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 27  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 28  1  0  0  0  0
 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
M  CHG  2   2   1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23682212

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
772

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OCBAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICAAAAAACIAqBSADAAAAAgAAAACAEAAAgAABIAAQAAAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H32O5S.Na/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3;/h4,15-19H,5-12H2,1-3H3,(H,23,24,25);/q;+1/p-1/t15-,16?,17+,18?,19?,20-,21+;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
QQVJEIZJHDPTSH-SLWMDVAGSA-M

> <PUBCHEM_EXACT_MASS>
418.179

> <PUBCHEM_MOLECULAR_FORMULA>
C21H31NaO5S

> <PUBCHEM_MOLECULAR_WEIGHT>
418.524

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)[O-])C)C.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)[O-])C)C.[Na+]

> <PUBCHEM_CACTVS_TPSA>
91.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.179

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_NONSTANDARDBOND>
2  5  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  30  3
11  31  3
12  23  5
14  26  5
27  3  5
8  20  5
9  29  3

$$$$
23676306
  -OEChem-03101714252D

 59 61  0     1  0  0  0  0  0999 V2000
    3.7320   -1.8422    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8356    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.5961   -2.3456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5783    2.7063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.3389    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2287   -2.7063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354   -0.9781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    0.7068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9892   -0.2932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232   -0.7932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2572   -0.2932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3472   -0.8001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232    1.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9354    1.0115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2572    0.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9354   -0.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5190    0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1392   -1.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3391   -1.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    1.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4203   -0.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2412   -2.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3549    0.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -2.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4724   -0.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2461    1.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2246    2.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0792   -1.1385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8626   -1.2126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9933    0.1318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5217    1.6817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7247    1.6817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4980    1.4508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0451    1.2894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6466    0.5991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6844   -1.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4728   -0.9072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9799   -0.2080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9799    0.6215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3573   -2.4151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7484   -1.7192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6092    1.7068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    2.3268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3692    1.7068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8285    0.2307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304    0.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2436   -2.9825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9748    0.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3596    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7349    0.2047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0064   -2.8674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047   -2.8643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2679   -0.1787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608   -0.8653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9289   -1.5358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3525    1.5616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8313    2.2961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0967    2.7749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
 27  3  1  1  0  0  0
  4 26  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 20  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 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  6  0  0  0
 12 19  1  0  0  0  0
 12 21  1  0  0  0  0
 12 23  1  1  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  1  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 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 22  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 22  2  0  0  0  0
 19 24  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 25  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 27  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 27  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 28  1  0  0  0  0
 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
M  CHG  2   2   1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23676306

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
772

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OCBAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICAAAAAACIAqBSADAAAAAgAAAACAEAAAgAABIAAQAAAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H32O5S.Na/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3;/h4,15-19H,5-12H2,1-3H3,(H,23,24,25);/q;+1/p-1/t15-,16-,17+,18-,19-,20-,21+;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
QQVJEIZJHDPTSH-UTNKIXDHSA-M

> <PUBCHEM_EXACT_MASS>
418.179

> <PUBCHEM_MOLECULAR_FORMULA>
C21H31NaO5S

> <PUBCHEM_MOLECULAR_WEIGHT>
418.524

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)[O-])C)C.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)[O-])C)C.[Na+]

> <PUBCHEM_CACTVS_TPSA>
91.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.179

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_NONSTANDARDBOND>
2  5  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  30  5
11  31  6
12  23  5
14  26  5
27  3  5
8  20  5
9  29  6

$$$$
22212748
  -OEChem-03101714252D

 55 58  0     1  0  0  0  0  0999 V2000
    2.5357   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2868   -0.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.9507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288   -0.4507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2787   -1.9991    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9288    0.5493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.0064    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9288    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2811   -2.6191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -2.9959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -2.9928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -3.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -3.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -2.6264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0786    0.0493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2921    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7709    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0364    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 52  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  6  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 25  1  1  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 26  1  6  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 27  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 20  1  1  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 18  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 19  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 21  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 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 23  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22212748

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
550

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAQAAAAAwYMAAAAAAAEDAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAEBIAAAAAQAAEgAAIAYOIyPCPgAAAAAAAAADAAAYAACAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,14-16,18-19,23H,4-5,7-12H2,1-3H3/t14?,15?,16-,18-,19-,20-,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SFXPZLCQRZASKK-BEJJEYDUSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
316.24

> <PUBCHEM_MOLECULAR_FORMULA>
C21H32O2

> <PUBCHEM_MOLECULAR_WEIGHT>
316.485

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CCC(C4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
316.24

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
19  1  3
3  24  6
4  16  5
5  25  5
6  26  6
7  11  3
8  20  5

$$$$
20845972
  -OEChem-03101714252D

 59 62  0     1  0  0  0  0  0999 V2000
    3.4022   -1.8422    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663   -2.3456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2484    2.7063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -1.3389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989   -2.7063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9056   -0.9781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594    0.7068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6594   -0.2932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7934   -0.7932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9273   -0.2932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0173   -0.8001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7934    1.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6056    1.0115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9273    0.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6056   -0.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1892    0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8094   -1.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0093   -1.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594    1.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0905   -0.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9114   -2.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0250    0.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0739   -2.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1426   -0.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    1.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343   -1.8489    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.8948    2.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7493   -1.1385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5328   -1.2126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6635    0.1318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1919    1.6817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3948    1.6817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1682    1.4508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7153    1.2894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3168    0.5991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3546   -1.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1430   -0.9072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6501   -0.2080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6501    0.6215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0275   -2.4151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4186   -1.7192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2794    1.7068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594    2.3268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0394    1.7068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4987    0.2307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7006    0.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9138   -2.9825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6450    0.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0298    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4051    0.2047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6766   -2.8674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4748   -2.8643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9381   -0.1787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310   -0.8653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5991   -1.5358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0226    1.5616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5015    2.2961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7669    2.7749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  2 26  1  0  0  0  0
  3 25  2  0  0  0  0
  4 59  1  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 19  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 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  6  0  0  0
 11 18  1  0  0  0  0
 11 20  1  0  0  0  0
 11 22  1  1  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 16  1  0  0  0  0
 13 25  1  1  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 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 21  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 21  2  0  0  0  0
 18 23  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 24  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
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 26  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 26  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 27  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
M  END
> <PUBCHEM_COMPOUND_CID>
20845972

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
766

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OABAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAICIAqBSADAAAAAgAAAACAEAAAgAABIAAQAAAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/t15?,16-,17+,18-,19-,20-,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DIJBBUIOWGGQOP-OZIWPBGVSA-N

> <PUBCHEM_XLOGP3>
3.8

> <PUBCHEM_EXACT_MASS>
396.197

> <PUBCHEM_MOLECULAR_FORMULA>
C21H32O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
396.542

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

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

> <PUBCHEM_CACTVS_TPSA>
89

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
396.197

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  30  6
11  22  5
13  25  5
26  2  3
7  19  5
8  28  6
9  29  5

$$$$
20112068
  -OEChem-03101714252D

 58 61  0     1  0  0  0  0  0999 V2000
    2.8641   -1.8422    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -2.3456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7103    2.7063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3389    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3608   -2.7063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674   -0.9781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213    0.7068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1213   -0.2932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2552   -0.7932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3892   -0.2932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4792   -0.8001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2552    1.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0675    1.0115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3892    0.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0675   -0.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6511    0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2713   -1.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712   -1.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213    1.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5524   -0.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3733   -2.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4869    0.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5358   -2.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6045   -0.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3781    1.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -1.8489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3567    2.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2112   -1.1385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9946   -1.2126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1253    0.1318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6538    1.6817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8567    1.6817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6800    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1772    1.2894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7786    0.5991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8164   -1.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6049   -0.9072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1120   -0.2080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1120    0.6215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4893   -2.4151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8804   -1.7192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7413    1.7068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213    2.3268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5013    1.7068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9606    0.2307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1625    0.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3756   -2.9825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1069    0.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4917    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669    0.2047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1385   -2.8674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9367   -2.8643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3999   -0.1787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928   -0.8653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5949   -2.4689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4845    1.5616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9633    2.2961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2288    2.7749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
 26  2  1  1  0  0  0
  3 25  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 19  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 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  6  0  0  0
 11 18  1  0  0  0  0
 11 20  1  0  0  0  0
 11 22  1  1  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 16  1  0  0  0  0
 13 25  1  1  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 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 21  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 21  2  0  0  0  0
 18 23  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 24  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
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 26  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 26  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 27  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
M  CHG  1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
20112068

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
753

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OABAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICAAAAAACIAqBSADAAAAAgAAAACAEAAAgAABIAAQAAAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/p-1/t15-,16-,17+,18-,19-,20-,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DIJBBUIOWGGQOP-QGVNFLHTSA-M

> <PUBCHEM_XLOGP3>
3.8

> <PUBCHEM_EXACT_MASS>
395.189

> <PUBCHEM_MOLECULAR_FORMULA>
C21H31O5S-

> <PUBCHEM_MOLECULAR_WEIGHT>
395.534

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)[O-])C)C

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

> <PUBCHEM_CACTVS_TPSA>
91.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
395.189

> <PUBCHEM_TOTAL_CHARGE>
-1

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  30  6
11  22  5
13  25  5
26  2  5
7  19  5
8  28  6
9  29  5

$$$$
17757259
  -OEChem-03101714252D

 60 63  0     1  0  0  0  0  0999 V2000
    3.7320   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7142    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -0.9997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    0.5493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1251   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2591   -0.9507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.4507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4831   -0.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2591    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0713    0.8540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0713   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6550    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2752   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3771   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3820    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -2.0064    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.3605    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2151   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9985   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292   -0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6576    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8606    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6339    1.2934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1810    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7825    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6087   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158   -0.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158    0.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4932   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8843   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7451    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5051    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9644    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3795   -3.1399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1423   -3.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9406   -3.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8663   -1.5771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4884    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9672    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2327    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -1.9582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -2.8043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -3.0345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 25  1  0  0  0  0
  2 22  2  0  0  0  0
  3 25  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 27  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 28  1  1  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 29  1  6  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  1  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  1  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 18  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 21  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 23  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 23  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 24  1  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 26  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17757259

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
650

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAqDSCAAAAAAgAAAACAEAAAgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H34O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,17-21H,6-13H2,1-4H3/t17?,18-,19+,20-,21-,22-,23+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CRRKVZVYZQXICQ-ODGHQHCQSA-N

> <PUBCHEM_XLOGP3>
4.8

> <PUBCHEM_EXACT_MASS>
358.251

> <PUBCHEM_MOLECULAR_FORMULA>
C23H34O3

> <PUBCHEM_MOLECULAR_WEIGHT>
358.522

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

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

> <PUBCHEM_CACTVS_TPSA>
43.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.251

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  22  5
23  54  3
4  16  5
5  27  6
6  28  5
7  29  6
8  19  5

$$$$
16219827
  -OEChem-03101714252D

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    1.4022    1.1403    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9957    7.7980    0.0000 Na  0  4  0  0  0  0  0  0  0  0  0  0
    2.2663    0.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2484    5.6888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381    1.6436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989    0.2762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056    2.0044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6594    3.6893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6594    2.6893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7934    2.1893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9273    2.6893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0173    2.1824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7934    4.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6056    3.9940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9273    3.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6056    2.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1892    3.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8094    1.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0093    1.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6594    4.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0905    2.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9114    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0250    3.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0739    0.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1426    2.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9163    4.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1343    1.1336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8948    5.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7493    1.8440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5328    1.7699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6635    3.1143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1919    4.6642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3948    4.6642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1682    4.4333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7153    4.2719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3168    3.5816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3546    1.8176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1430    2.0753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6501    2.7745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6501    3.6040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0275    0.5674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4186    1.2632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2794    4.6893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6594    5.3093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0394    4.6893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4987    3.2132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7006    3.2285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9138    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6450    3.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298    3.8024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4051    3.1872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6766    0.1151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4748    0.1182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9381    2.8038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5310    2.1172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991    1.4467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0226    4.5441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5015    5.2786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7669    5.7574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
 27  3  1  1  0  0  0
  4 26  2  0  0  0  0
  5 60  1  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 20  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 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  6  0  0  0
 12 19  1  0  0  0  0
 12 21  1  0  0  0  0
 12 23  1  1  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  1  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 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 22  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 22  2  0  0  0  0
 19 24  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 25  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 27  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 27  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 28  1  0  0  0  0
 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
M  RAD  1   2   2
M  END
> <PUBCHEM_COMPOUND_CID>
16219827

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
766

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OCBAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAICIAqBSADAAAAAgAAAACAEAAAgAABIAAQAAAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate;sodium

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H32O5S.Na/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3;/h4,15-19H,5-12H2,1-3H3,(H,23,24,25);/t15-,16-,17+,18-,19-,20-,21+;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
DUBUGTJRMPFLOO-UTNKIXDHSA-N

> <PUBCHEM_EXACT_MASS>
419.187

> <PUBCHEM_MOLECULAR_FORMULA>
C21H32NaO5S

> <PUBCHEM_MOLECULAR_WEIGHT>
419.532

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)O)C)C.[Na]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)C.[Na]

> <PUBCHEM_CACTVS_TPSA>
89

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
419.187

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  30  5
11  31  6
12  23  5
14  26  5
27  3  5
8  20  5
9  29  6

$$$$
15859723
  -OEChem-03101714252D

108111  0     1  0  0  0  0  0999 V2000
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   23.5705    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7281   -0.9997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9814    0.5493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.9814   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.1154   -0.9507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2494   -0.4507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.3394   -0.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.9276    0.8540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.1154    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.9276   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5113    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0569   -2.9528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1965   -1.4996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3994   -1.4965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3248   -2.9461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4644   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6674   -1.4898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7958   -2.9364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5928   -2.9394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7324   -1.4862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9353   -1.4832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0637   -2.9297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8608   -2.9328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0003   -1.4796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2033   -1.4765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317   -2.9230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287   -2.9261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683   -1.4729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712   -1.4698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -1.9048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -2.7509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -2.9811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  1 25  1  0  0  0  0
  2 21  2  0  0  0  0
  3 25  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 43  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 44  1  1  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 45  1  6  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  1  0  0  0
  9 13  1  0  0  0  0
  9 21  1  1  0  0  0
  9 46  1  0  0  0  0
 10 11  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 12 13  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 14 18  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 17 22  1  0  0  0  0
 17 60  1  0  0  0  0
 17 61  1  0  0  0  0
 18 62  1  0  0  0  0
 19 63  1  0  0  0  0
 19 64  1  0  0  0  0
 19 65  1  0  0  0  0
 20 23  1  0  0  0  0
 20 66  1  0  0  0  0
 20 67  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 68  1  0  0  0  0
 22 69  1  0  0  0  0
 23 70  1  0  0  0  0
 24 71  1  0  0  0  0
 24 72  1  0  0  0  0
 24 73  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 74  1  0  0  0  0
 26 75  1  0  0  0  0
 27 28  1  0  0  0  0
 27 76  1  0  0  0  0
 27 77  1  0  0  0  0
 28 29  1  0  0  0  0
 28 78  1  0  0  0  0
 28 79  1  0  0  0  0
 29 30  1  0  0  0  0
 29 80  1  0  0  0  0
 29 81  1  0  0  0  0
 30 31  1  0  0  0  0
 30 82  1  0  0  0  0
 30 83  1  0  0  0  0
 31 32  1  0  0  0  0
 31 84  1  0  0  0  0
 31 85  1  0  0  0  0
 32 33  1  0  0  0  0
 32 86  1  0  0  0  0
 32 87  1  0  0  0  0
 33 34  1  0  0  0  0
 33 88  1  0  0  0  0
 33 89  1  0  0  0  0
 34 35  1  0  0  0  0
 34 90  1  0  0  0  0
 34 91  1  0  0  0  0
 35 36  1  0  0  0  0
 35 92  1  0  0  0  0
 35 93  1  0  0  0  0
 36 37  1  0  0  0  0
 36 94  1  0  0  0  0
 36 95  1  0  0  0  0
 37 38  1  0  0  0  0
 37 96  1  0  0  0  0
 37 97  1  0  0  0  0
 38 39  1  0  0  0  0
 38 98  1  0  0  0  0
 38 99  1  0  0  0  0
 39 40  1  0  0  0  0
 39100  1  0  0  0  0
 39101  1  0  0  0  0
 40 41  1  0  0  0  0
 40102  1  0  0  0  0
 40103  1  0  0  0  0
 41 42  1  0  0  0  0
 41104  1  0  0  0  0
 41105  1  0  0  0  0
 42106  1  0  0  0  0
 42107  1  0  0  0  0
 42108  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15859723

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
890

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
19

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAqDSCAAAAAAgAAAACAEAAAgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C39H66O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-37(41)42-32-25-27-38(3)31(29-32)21-22-33-35-24-23-34(30(2)40)39(35,4)28-26-36(33)38/h21,32-36H,5-20,22-29H2,1-4H3/t32-,33-,34+,35-,36-,38-,39+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JSGIREYCOONLJN-PRYVLKDCSA-N

> <PUBCHEM_XLOGP3>
13.2

> <PUBCHEM_EXACT_MASS>
582.501

> <PUBCHEM_MOLECULAR_FORMULA>
C39H66O3

> <PUBCHEM_MOLECULAR_WEIGHT>
582.954

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(=O)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4C(=O)C)C)C

> <PUBCHEM_CACTVS_TPSA>
43.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
582.501

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
4  16  5
5  43  6
6  44  5
7  45  6
8  19  5
9  21  5

$$$$
14409359
  -OEChem-03101714252D

 67 71  0     1  0  0  0  0  0999 V2000
    9.4315    1.6784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9712    2.1757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -1.4366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    0.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1251   -0.8876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2591   -1.3876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.8876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0713    0.4172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2591    0.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4831   -1.3944    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0713   -1.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6550   -0.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2752   -2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3820    1.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    1.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750   -2.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3771   -2.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908   -0.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396   -2.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -2.4432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1900    0.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4332    2.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3848    2.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2151   -1.7328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9985   -1.8069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292   -0.4626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9110    0.5491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6576    1.0874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8606    1.0874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203   -1.7592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6087   -1.5015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1810    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7825    0.0048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158   -0.8023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158    0.0272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4932   -3.0095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8843   -2.3136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7451    1.1124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    1.7324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5051    1.1124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9644   -0.3637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663   -0.3483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3795   -3.5768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108   -0.3992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956    0.2255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708   -0.3897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1423   -3.4617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9406   -3.4586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038   -0.7730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967   -1.4596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0648   -2.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8247    0.2776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6910    0.4132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5553    1.2795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9223    3.2948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1336    3.5526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3054    3.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8165    2.6146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -2.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -3.2411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -3.4713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 26  1  0  0  0  0
  2 16  1  0  0  0  0
  2 27  1  0  0  0  0
 24  3  1  1  0  0  0
  3 28  1  0  0  0  0
  4 28  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  1  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 30  1  6  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 31  1  1  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 32  1  6  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 33  1  6  0  0  0
 10 13  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 21  1  1  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 20  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 25  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  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
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 24  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 24  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 27  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 28 29  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14409359

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
708

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAaIAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAAAAAgRAAIAAQAiAAAEwAAOAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ethanoate

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H38O4/c1-16(26)29-18-9-11-23(2)17(15-18)5-6-19-20-7-8-22(25(4)27-13-14-28-25)24(20,3)12-10-21(19)23/h5,18-22H,6-15H2,1-4H3/t18-,19-,20-,21-,22-,23-,24-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JTGMSUPPBUWABK-LQDRYOBXSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
402.277

> <PUBCHEM_MOLECULAR_FORMULA>
C25H38O4

> <PUBCHEM_MOLECULAR_WEIGHT>
402.575

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C5(OCCO5)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4C5(OCCO5)C)C)C

> <PUBCHEM_CACTVS_TPSA>
44.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.277

> <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>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  21  5
24  3  5
5  17  5
6  30  6
7  31  5
8  32  6
9  33  6

$$$$
14102137
  -OEChem-03101714252D

 57 60  0     1  0  0  0  0  0999 V2000
    8.5677    1.5389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5823    2.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8257    2.2093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.2826    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9288   -0.7174    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628   -1.2174    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1968   -0.7174    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8750    0.5873    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2868   -1.2242    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628    0.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    0.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -1.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -2.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -2.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -0.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6851    1.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -1.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.2731    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.5979    0.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9944   -1.3339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6021   -1.5232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7337   -0.4074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.2576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.2576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    0.8652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.1749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.5890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.3314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.6321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.1973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.8393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.2826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.9026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.2826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -0.1935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -0.1781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -3.4066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -0.2291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.3957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -0.2195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -3.2885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.6028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.2895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -2.8931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3448    0.1994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1639    0.5122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8511    1.3314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9556    2.8156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2 21  2  0  0  0  0
  3 24  1  0  0  0  0
  3 56  1  0  0  0  0
  4 57  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 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 19  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 19  2  0  0  0  0
 16 22  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 23  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 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
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14102137

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
613

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAADAAAD1SggAICAAAAAgCIAqBSAAIAAAAgAAAACAFAAAgAEBIAAQAAQAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(17-hydroperoxy-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-(17-hydroperoxy-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanone

> <PUBCHEM_IUPAC_NAME>
1-(17-hydroperoxy-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[17-(dioxidanyl)-10,13-dimethyl-3-oxidanyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(17-hydroperoxy-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H32O4/c1-13(22)21(25-24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23-24H,5-12H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
QORSAKNHFYZSLZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.1

> <PUBCHEM_EXACT_MASS>
348.23

> <PUBCHEM_MOLECULAR_FORMULA>
C21H32O4

> <PUBCHEM_MOLECULAR_WEIGHT>
348.483

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1(CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)OO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1(CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)OO

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.23

> <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>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$
13845368
  -OEChem-03101714252D

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 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 23  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 23  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 24  1  0  0  0  0
 23 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13845368

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
732

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAgAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGhAAAEAADxSgoAJCAAAAAAGIAqBSAAAAAAAgAAAACAEAAAgAABIAAQAAAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(3S,8S,9S,10R,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(3S,8S,9S,10R,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

> <PUBCHEM_IUPAC_NAME>
1-[(3S,8S,9S,10R,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(3S,8S,9S,10R,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(3S,8S,9S,10R,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O2Si/c1-18(28)22-11-12-23-21-10-9-19-17-20(29-30(7,8)25(2,3)4)13-15-26(19,5)24(21)14-16-27(22,23)6/h9,20-24H,10-17H2,1-8H3/t20-,21-,22-,23-,24-,26-,27+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XMTKPEYPGQAHCU-OZESZIMSSA-N

> <PUBCHEM_EXACT_MASS>
430.327

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O2Si

> <PUBCHEM_MOLECULAR_WEIGHT>
430.748

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

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

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
430.327

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  22  6
23  2  5
4  16  5
5  31  6
6  32  5
7  33  6
8  19  5

$$$$
12046973
  -OEChem-03101714252D

 60 63  0     1  0  0  0  0  0999 V2000
    3.7320   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7142    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -0.9997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4831   -0.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2591   -0.9507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1251   -0.4507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4750   -1.9991    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1251    0.5493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2752   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3771   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2591    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0713   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0713    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -2.0064    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1251    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6550    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3820    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292   -0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9985   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2151   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4774   -2.6191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1810    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7825    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4932   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8843   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9798   -2.9959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7781   -2.9928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6576    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8606    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9644    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1423   -3.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9406   -3.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6087   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0648   -1.6933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7451    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5051    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2750    0.0493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4884    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9672    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2327    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -1.9582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -2.8043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -3.0345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 25  1  0  0  0  0
  2 23  2  0  0  0  0
  3 25  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 27  1  6  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  1  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 28  1  1  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 29  1  6  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 30  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  1  1  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 19  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 20  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 22  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
 17 47  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  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
 23 24  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 26  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12046973

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
650

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAQAAAAAwYMAAAAAAAEDAAAAAGgAAAAAADxSggAICCAAABACIAqDSCAAAAAAgAAAACAEAAEgAABIAAAACAAAEgAAIAYOIyPCPgAAAAAAAAADAAAYAACAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(8R,9S,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(8R,9S,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H34O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h7,16-18,20-21H,5-6,8-13H2,1-4H3/t16?,17?,18-,20-,21-,22-,23+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YFMSIVMSEGIVCP-VUBNBNKNSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
358.251

> <PUBCHEM_MOLECULAR_FORMULA>
C23H34O3

> <PUBCHEM_MOLECULAR_WEIGHT>
358.522

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=CCC2C1(CCC3C2CCC4C3(CCC(C4)OC(=O)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CCC(C4)OC(=O)C)C)C

> <PUBCHEM_CACTVS_TPSA>
43.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.251

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
20  1  3
4  27  6
5  17  5
6  28  5
7  29  6
8  12  3
9  21  5

$$$$
11823250
  -OEChem-03101714252D

 55 58  0     1  0  0  0  0  0999 V2000
    2.5357   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.5493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.9507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -0.4507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2868   -0.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    0.8540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.0064    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1642    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    0.9502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -3.1399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -3.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -3.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4020   -2.8564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2921    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7709    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0364    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 55  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  1  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  6  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  1  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  1  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 22  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 22  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 23  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11823250

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
550

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAAgAEBIAAQAAQAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15?,16-,17+,18-,19-,20-,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ORNBQBCIOKFOEO-OZIWPBGVSA-N

> <PUBCHEM_XLOGP3>
4.2

> <PUBCHEM_EXACT_MASS>
316.24

> <PUBCHEM_MOLECULAR_FORMULA>
C21H32O2

> <PUBCHEM_MOLECULAR_WEIGHT>
316.485

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
316.24

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  51  3
3  15  5
4  24  6
5  25  5
6  26  6
7  18  5
9  21  5

$$$$
11036531
  -OEChem-03101714252D

 67 70  0     1  0  0  0  0  0999 V2000
    2.8641   -1.8422    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -2.3456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7103    2.7063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213    0.7068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1213   -0.2932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2552   -0.7932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3892   -0.2932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4792   -0.8001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2552    1.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0675    1.0115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3892    0.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0675   -0.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6511    0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2713   -1.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712   -1.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213    1.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5524   -0.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3733   -2.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4869    0.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5358   -2.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6045   -0.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3781    1.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -1.8489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3567    2.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608   -2.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674   -0.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2112   -1.1385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9946   -1.2126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1253    0.1318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6538    1.6817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8567    1.6817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6800    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1772    1.2894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7786    0.5991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8164   -1.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6049   -0.9072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1120   -0.2080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1120    0.6215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4893   -2.4151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8804   -1.7192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7413    1.7068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213    2.3268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5013    1.7068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9606    0.2307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1625    0.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3756   -2.9825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1069    0.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4917    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669    0.2047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1385   -2.8674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9367   -2.8643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3999   -0.1787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928   -0.8653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5949   -2.4689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4845    1.5616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9633    2.2961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2288    2.7749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -0.8032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.0268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -1.8746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250   -2.3942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487   -3.2421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965   -3.0184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032   -1.2902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6795   -0.4424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317   -0.6661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
 23  2  1  1  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 28  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 29  1  1  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 30  1  6  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  1  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  1  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  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  0  0  0  0
 13 39  1  0  0  0  0
 14 18  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  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 21  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
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 23  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 23  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 24  1  0  0  0  0
 23 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11036531

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
647

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAgAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGhAAAEAADxSggAJCAAAAAAGIAqBSAAAAAAAgAAAACAEAAAgAABIAAQAAAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H40O2Si/c1-16(25)20-9-10-21-19-8-7-17-15-18(26-27(4,5)6)11-13-23(17,2)22(19)12-14-24(20,21)3/h7,18-22H,8-15H2,1-6H3/t18-,19-,20+,21-,22-,23-,24+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MQAKMQDJWRHTAA-CVGDDBFFSA-N

> <PUBCHEM_EXACT_MASS>
388.28

> <PUBCHEM_MOLECULAR_FORMULA>
C24H40O2Si

> <PUBCHEM_MOLECULAR_WEIGHT>
388.667

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

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

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
388.28

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  22  5
23  2  5
4  16  5
5  28  6
6  29  5
7  30  6
8  19  5

$$$$
11013784
  -OEChem-03101714252D

 60 63  0     1  0  0  0  0  0999 V2000
    3.7320   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7142    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -0.9997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    0.5493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1251   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2591   -0.9507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.4507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4831   -0.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2591    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0713    0.8540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0713   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6550    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2752   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3771   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3820    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -2.0064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3605    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2151   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9985   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292   -0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6576    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8606    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6339    1.2934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1810    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7825    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6087   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158   -0.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158    0.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4932   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8843   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7451    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5051    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9644    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3795   -3.1399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1423   -3.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9406   -3.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0648   -1.6933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4884    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9672    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2327    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -1.9582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -2.8043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -3.0345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  6  0  0  0
  1 25  1  0  0  0  0
  2 22  2  0  0  0  0
  3 25  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 27  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 28  1  1  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 29  1  6  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  1  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  1  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 18  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 21  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 23  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 23  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 24  1  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 26  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11013784

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
650

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAqDSCAAAAAAgAAAACAEAAAgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H34O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,17-21H,6-13H2,1-4H3/t17-,18+,19-,20+,21+,22+,23-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CRRKVZVYZQXICQ-QKSXVSAESA-N

> <PUBCHEM_XLOGP3>
4.8

> <PUBCHEM_EXACT_MASS>
358.251

> <PUBCHEM_MOLECULAR_FORMULA>
C23H34O3

> <PUBCHEM_MOLECULAR_WEIGHT>
358.522

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

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

> <PUBCHEM_CACTVS_TPSA>
43.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.251

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  6
10  22  5
4  16  5
5  27  6
6  28  5
7  29  6
8  19  5

$$$$
10070529
  -OEChem-03101714252D

 66 69  0     1  0  0  0  0  0999 V2000
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   12.8484    3.0193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0061   -0.5293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -1.5159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984   -3.0193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2594    1.0197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2594    0.0197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3934   -0.4803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5273    0.0197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6173   -0.4871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3934    1.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2056    1.3244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5273    1.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2056   -0.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7892    0.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4094   -1.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6093   -1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2594    2.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6905    0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5114   -2.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6250    0.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6739   -2.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7426   -0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5163    2.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7342   -1.5360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4948    2.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0022   -1.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343   -2.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702   -1.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -2.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3493   -0.8255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1327   -0.8996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2634    0.4447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7919    1.9947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9948    1.9947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7681    1.7638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3153    1.6023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9168    0.9120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9546   -0.8519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7430   -0.5942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2501    0.1050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2501    0.9344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6274   -2.1022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0186   -1.4063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8794    2.0197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2594    2.6397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6394    2.0197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0987    0.5436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3006    0.5590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5138   -2.6696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2450    0.5081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6298    1.1328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0050    0.5176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2766   -2.5544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0748   -2.5513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5380    0.1343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1310   -0.5524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1991   -1.2229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6226    1.8745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1014    2.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3669    3.0878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7339   -2.4994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5310   -2.5024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6705   -1.0492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8735   -1.0461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 25  1  1  1  0  0  0
  1 27  1  0  0  0  0
  2 24  2  0  0  0  0
  3 27  2  0  0  0  0
  4 30  1  0  0  0  0
  4 66  1  0  0  0  0
  5 30  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 18  1  1  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 31  1  6  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 32  1  1  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 33  1  6  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 21  1  1  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  1  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 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 20  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 23  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 25  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 25  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 26  1  0  0  0  0
 25 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 29 30  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10070529

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
770

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICCAAABgCIAqDSCAAAAAAgAAAACAEAAAgAABIAAQACQAAEwAAIAAPLyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H36O5/c1-15(26)19-6-7-20-18-5-4-16-14-17(30-23(29)9-8-22(27)28)10-12-24(16,2)21(18)11-13-25(19,20)3/h4,17-21H,5-14H2,1-3H3,(H,27,28)/t17-,18-,19+,20-,21-,24-,25+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OZZAYJQNMKMUSD-DMISRAGPSA-N

> <PUBCHEM_XLOGP3>
4.2

> <PUBCHEM_EXACT_MASS>
416.256

> <PUBCHEM_MOLECULAR_FORMULA>
C25H36O5

> <PUBCHEM_MOLECULAR_WEIGHT>
416.558

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

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

> <PUBCHEM_CACTVS_TPSA>
80.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
416.256

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
25  1  5
10  21  5
12  24  5
6  18  5
7  31  6
8  32  5
9  33  6

$$$$
9967418
  -OEChem-03101714252D

 56 59  0     1  0  0  0  0  0999 V2000
    7.9506   -2.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.2264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    2.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.1741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288    0.8259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.6741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -0.1741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2868   -0.6809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    1.1307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968    0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.7156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2787   -1.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    0.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    2.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.7297    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1642    2.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -1.0193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.0934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329    0.2509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.8009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.8009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    1.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.4085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.7183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.0457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -0.7880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.0888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.7407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6116   -1.3984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.8259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.4459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.8259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    0.3498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.3652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -2.8633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.3143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.9390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    0.3238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -2.7482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -2.7451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.0595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -0.7462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -1.4166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578   -2.8255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2921    1.6807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7709    2.4153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0364    2.8941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  6  0  0  0
  1 52  1  0  0  0  0
 23  2  1  1  0  0  0
  2 56  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  1  0  0  0
  6  7  1  0  0  0  0
  6 14  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 17  1  0  0  0  0
  8 19  1  1  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  1  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 18  1  0  0  0  0
 14 37  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  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 21  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
 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 23  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 24  1  0  0  0  0
 23 51  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9967418

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
582

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAAgAFBIAAQAAUAAEwAAIEAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H32O3/c1-12(22)15-4-5-16-19-17(7-9-21(15,16)3)20(2)8-6-14(23)10-13(20)11-18(19)24/h11,14-19,23-24H,4-10H2,1-3H3/t14-,15+,16-,17-,18+,19-,20-,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UEWNVBNIVGLQPG-XXHSLLPRSA-N

> <PUBCHEM_XLOGP3>
3.1

> <PUBCHEM_EXACT_MASS>
332.235

> <PUBCHEM_MOLECULAR_FORMULA>
C21H32O3

> <PUBCHEM_MOLECULAR_WEIGHT>
332.484

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C

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

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
332.235

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
14  1  6
10  22  5
23  2  5
4  25  6
5  16  5
6  26  5
7  27  6
8  19  5

$$$$
9589364
  -OEChem-03101714252D

103112  0     1  0  0  0  0  0999 V2000
    8.6863    3.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8343    2.0691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062   -6.5423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4549    5.9223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6156    2.5691    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.4549    0.1180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4549    1.1180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7842   -1.9656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0948   -2.9161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4270   -3.6604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4485   -3.4542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5889   -1.3820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7410   -4.2187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8057   -1.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1378   -2.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0889   -2.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1446    3.0446    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3936   -1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9683    2.5691    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7658   -4.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7919    3.0446    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0569   -5.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4735   -1.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3210    2.5691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6848   -3.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6941    3.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1446    3.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9683    1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0762   -5.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4376   -3.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5889   -0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7919    3.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0468    3.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3386   -6.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9683    4.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9478   -4.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3210    1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1446    1.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2769   -5.8006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2968    1.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3210    4.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2714    2.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2274    1.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0035    2.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7229    0.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9683    5.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3210    5.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0366   -1.1003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0369   -1.1841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2793   -1.4317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7553   -2.0158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5909   -2.7957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0264   -3.5287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9278   -3.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8309    4.3468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1446    6.5178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.4121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4549    6.5423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 41  1  0  0  0  0
  2 19  1  0  0  0  0
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 39  3  1  1  0  0  0
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 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
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 46 48  2  0  0  0  0
 46100  1  0  0  0  0
 47 48  1  0  0  0  0
 48101  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9589364

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1440

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/OAAAAAAAAAAAAAAAGAAAAaIAAAA8YMGDAAAWAGjxAAAAHgAICAAAD3zhmAYyBoMABgCgAyBiAAQCCAAgIAAIiAA+iIgPNiKGsRuGeCOlwBGbuAfw8P8PoAABAAAYQADQAAaQADSgAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(7E,7aS)-3-(cyclopropylmethyl)-7-[(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylidenehydrazono]-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(7E,7aS)-3-(cyclopropylmethyl)-7-[(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylidenehydrazinylidene]-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol

> <PUBCHEM_IUPAC_NAME>
(7E,7aS)-3-(cyclopropylmethyl)-7-[(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylidenehydrazinylidene]-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(7E,7aS)-3-(cyclopropylmethyl)-7-[(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxidanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylidenehydrazinylidene]-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(7E,7aS)-3-(cyclopropylmethyl)-7-[(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylidenehydrazono]-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C41H55N3O4/c1-23(29-9-10-30-28-8-7-26-21-27(45)12-15-38(26,2)31(28)13-16-39(29,30)3)42-43-32-14-17-41(47)34-20-25-6-11-33(46)36-35(25)40(41,37(32)48-36)18-19-44(34)22-24-4-5-24/h6-7,11,24,27-31,34,37,45-47H,4-5,8-10,12-22H2,1-3H3/b42-23+,43-32+/t27-,28-,29+,30-,31-,34?,37+,38-,39+,40?,41?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BRUOIIRRNBKKHH-XSMYIDEESA-N

> <PUBCHEM_XLOGP3>
6.5

> <PUBCHEM_EXACT_MASS>
653.419

> <PUBCHEM_MOLECULAR_FORMULA>
C41H55N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
653.908

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=NN=C1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC6CC6)O)C7CCC8C7(CCC9C8CC=C1C9(CCC(C1)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=N\N=C\1/CCC2(C3CC4=C5C2([C@@H]1OC5=C(C=C4)O)CCN3CC6CC6)O)/[C@H]7CC[C@@H]8[C@@]7(CC[C@H]9[C@H]8CC=C1[C@@]9(CC[C@@H](C1)O)C)C

> <PUBCHEM_CACTVS_TPSA>
97.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
653.419

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
48

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  50  5
11  51  6
12  31  5
13  30  5
17  26  3
19  2  3
21  63  3
24  67  6
27  35  8
27  41  8
39  3  5
35  46  8
41  47  8
46  48  8
47  48  8
8  23  5
9  49  6

$$$$
9554283
  -OEChem-03101714252D

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   11.6712    1.9460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5562   -1.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3820    0.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -1.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -3.0217    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7142    1.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9644   -0.9421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663   -0.9267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3795   -4.1553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108   -0.9777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956   -0.3529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708   -0.9681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1423   -4.0402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9406   -4.0371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038   -1.3514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967   -2.0381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0648   -2.7086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1756    1.9476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3001    1.9950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2527    1.1195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2571    2.4074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -2.9735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -3.8196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -4.0498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5670    3.2306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5463    3.5642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 28  1  0  0  0  0
  2 28  2  0  0  0  0
  3 30  2  0  0  0  0
  4  5  1  0  0  0  0
  4 24  2  0  0  0  0
  5 30  1  0  0  0  0
  5 62  1  0  0  0  0
  6 30  1  0  0  0  0
  6 66  1  0  0  0  0
  6 67  1  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 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 33  1  0  0  0  0
 11 18  1  0  0  0  0
 11 20  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 12 34  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 37  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 21  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 21  2  0  0  0  0
 18 23  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 25  1  0  0  0  0
 20 48  1  0  0  0  0
 20 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 26  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 29  1  0  0  0  0
 29 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>
9554283

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
791

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAHgAYAAAADxyhgAIDCABiBACoAyDyGAAQAAAgAAAGCAAwAAgAAAIAAQACAAAUyAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[10,13-dimethyl-17-[(E)-C-methyl-N-ureido-carbonimidoyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [17-[(1E)-1-(carbamoylhydrazinylidene)ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[17-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[17-[(E)-N-(aminocarbonylamino)-C-methyl-carbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [10,13-dimethyl-17-[(E)-C-methyl-N-ureido-carbonimidoyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H37N3O3/c1-14(26-27-22(25)29)19-7-8-20-18-6-5-16-13-17(30-15(2)28)9-11-23(16,3)21(18)10-12-24(19,20)4/h5,17-21H,6-13H2,1-4H3,(H3,25,27,29)/b26-14+

> <PUBCHEM_IUPAC_INCHIKEY>
GFJOPLHDGOHLPB-VULFUBBASA-N

> <PUBCHEM_XLOGP3>
4

> <PUBCHEM_EXACT_MASS>
415.283

> <PUBCHEM_MOLECULAR_FORMULA>
C24H37N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
415.578

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=N\NC(=O)N)/C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C

> <PUBCHEM_CACTVS_TPSA>
93.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
415.283

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
26  1  3
10  14  3
11  22  3
12  24  3
7  19  3
8  15  3
9  17  3

$$$$
6452574
  -OEChem-03101714252D

 56 59  0     1  0  0  0  0  0999 V2000
   10.4586    0.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.5493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.9507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -0.4507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2868   -0.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750    0.8540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.0493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0789   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.0064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1642    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    0.9502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404   -0.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -3.1399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -3.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -3.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -2.6264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7687   -0.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2921    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7709    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0364    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
  1 52  1  0  0  0  0
  2 21  2  0  0  0  0
 23  3  1  1  0  0  0
  3 56  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 26  1  1  0  0  0
  7  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 17  1  0  0  0  0
  8 19  1  1  0  0  0
  9 13  1  0  0  0  0
  9 21  1  1  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 18  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  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 22  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
 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 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6452574

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
582

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAAgAEBYAAQAAQAAE4AAIAAOIyPCPgAAAAAAAAADAAAQAACAAAYAADAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H32O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h4,14-19,23-24H,5-11H2,1-3H3/t14-,15+,16-,17-,18+,19-,20-,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZAKJZPQDUPCXSD-YRWKUUEZSA-N

> <PUBCHEM_XLOGP3>
3.6

> <PUBCHEM_EXACT_MASS>
332.235

> <PUBCHEM_MOLECULAR_FORMULA>
C21H32O3

> <PUBCHEM_MOLECULAR_WEIGHT>
332.484

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1C(CC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O

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

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
332.235

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
13  1  6
23  3  5
4  16  5
5  25  6
6  26  5
7  27  6
8  19  5
9  21  5

$$$$
6451317
  -OEChem-03101714252D

 55 58  0     1  0  0  0  0  0999 V2000
    2.5357   -2.2340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    2.8179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.8184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.1968   -0.1816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2868   -0.6885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    1.1231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.9288    1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3433   -2.2798    0.0000 C   2  0  0  0  0  0  0  0  0  0  0  0
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    3.4037   -1.7373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1642    2.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -1.0269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.1009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329    0.2434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.7933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.7933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    1.2193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.4010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.7107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.0533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -0.7956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.0964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.7331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.3035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.6076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.8184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.4384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.8184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    0.3423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.3576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -2.8709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.3067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.9315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    0.3163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0354   -2.8179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554   -2.8155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.0671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -0.7537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -2.3573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2921    1.6732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7709    2.4077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0364    2.8865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
  1 55  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  1  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  6  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  1  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  1  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 22  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 22  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 23  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
M  ISO  1  19  14
M  END
> <PUBCHEM_COMPOUND_CID>
6451317

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
550

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAAgAEBIAAQAAQAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1/i12+2

> <PUBCHEM_IUPAC_INCHIKEY>
ORNBQBCIOKFOEO-ZRQQBBIISA-N

> <PUBCHEM_XLOGP3>
4.2

> <PUBCHEM_EXACT_MASS>
318.243

> <PUBCHEM_MOLECULAR_FORMULA>
C21H32O2

> <PUBCHEM_MOLECULAR_WEIGHT>
318.477

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H]([14CH2]4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.243

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  5
3  15  5
4  24  6
5  25  5
6  26  6
7  18  5
9  21  5

$$$$
6427916
  -OEChem-03101714252D

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    8.5278   -2.9497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3248   -2.9528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4644   -1.4996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6674   -1.4965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7958   -2.9430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5928   -2.9461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7324   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9353   -1.4898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0637   -2.9364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8608   -2.9394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0003   -1.4862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2033   -1.4832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317   -2.9297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287   -2.9328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683   -1.4796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712   -1.4765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -1.9115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -2.7575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -2.9877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  1 25  1  0  0  0  0
  2 21  2  0  0  0  0
  3 25  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 41  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 42  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 43  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  1  0  0  0
  9 13  1  0  0  0  0
  9 21  1  1  0  0  0
  9 44  1  0  0  0  0
 10 11  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 12 13  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 14 18  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 17 22  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 18 60  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 19 63  1  0  0  0  0
 20 23  1  0  0  0  0
 20 64  1  0  0  0  0
 20 65  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 66  1  0  0  0  0
 22 67  1  0  0  0  0
 23 68  1  0  0  0  0
 24 69  1  0  0  0  0
 24 70  1  0  0  0  0
 24 71  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  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
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
 28 29  1  0  0  0  0
 28 76  1  0  0  0  0
 28 77  1  0  0  0  0
 29 30  1  0  0  0  0
 29 78  1  0  0  0  0
 29 79  1  0  0  0  0
 30 31  1  0  0  0  0
 30 80  1  0  0  0  0
 30 81  1  0  0  0  0
 31 32  1  0  0  0  0
 31 82  1  0  0  0  0
 31 83  1  0  0  0  0
 32 33  1  0  0  0  0
 32 84  1  0  0  0  0
 32 85  1  0  0  0  0
 33 34  1  0  0  0  0
 33 86  1  0  0  0  0
 33 87  1  0  0  0  0
 34 35  1  0  0  0  0
 34 88  1  0  0  0  0
 34 89  1  0  0  0  0
 35 36  1  0  0  0  0
 35 90  1  0  0  0  0
 35 91  1  0  0  0  0
 36 37  1  0  0  0  0
 36 92  1  0  0  0  0
 36 93  1  0  0  0  0
 37 38  1  0  0  0  0
 37 94  1  0  0  0  0
 37 95  1  0  0  0  0
 38 39  1  0  0  0  0
 38 96  1  0  0  0  0
 38 97  1  0  0  0  0
 39 40  1  0  0  0  0
 39 98  1  0  0  0  0
 39 99  1  0  0  0  0
 40100  1  0  0  0  0
 40101  1  0  0  0  0
 40102  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6427916

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
860

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAqDSCAAAAAAgAAAACAEAAAgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C37H62O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35(39)40-30-23-25-36(3)29(27-30)19-20-31-33-22-21-32(28(2)38)37(33,4)26-24-34(31)36/h19,30-34H,5-18,20-27H2,1-4H3/t30-,31?,32+,33?,34?,36-,37+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FOZPTVPLEKIYFC-ROUMUOLLSA-N

> <PUBCHEM_XLOGP3>
12.1

> <PUBCHEM_EXACT_MASS>
554.47

> <PUBCHEM_MOLECULAR_FORMULA>
C37H62O3

> <PUBCHEM_MOLECULAR_WEIGHT>
554.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(=O)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C3CC[C@@]4([C@H](CCC4C3CC=C2C1)C(=O)C)C)C

> <PUBCHEM_CACTVS_TPSA>
43.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
554.47

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <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>
23  1  5
4  16  5
5  41  3
6  42  3
7  43  3
8  19  5
9  21  5

$$$$
6426519
  -OEChem-03101714252D

 75 78  0     1  0  0  0  0  0999 V2000
    3.7320   -1.5260    0.0000 Si  0  4  0  0  0  0  0  0  0  0  0  0
    4.5961   -2.0293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5783    3.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    1.0230    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.9892    0.0230    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1232   -0.4770    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2572    0.0230    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3472   -0.4838    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1232    1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9354    1.3278    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2572    1.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9354   -0.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5190    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1392   -1.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3391   -1.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    2.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4203    0.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2412   -2.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3549    0.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -2.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4724   -0.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2461    2.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5326    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.2246    2.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -0.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -3.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -0.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -0.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0548   -0.5935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6625   -0.7828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7941    0.3330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5217    1.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7247    1.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4980    1.7671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0451    1.6057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6466    0.9154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6844   -0.8486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4728   -0.5909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9799    0.1083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9799    0.9378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3573   -2.0989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7484   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6092    2.0230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    2.6430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3692    2.0230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8285    0.5469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304    0.5623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2436   -2.6662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9748    0.5114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3596    1.1362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7349    0.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0064   -2.5511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047   -2.5480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2679    0.1376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608   -0.5490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9289   -1.2195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3525    1.8778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8313    2.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0967    3.0912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3260   -2.3305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716   -0.8380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -0.9835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.2072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -2.0550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402   -3.0202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -3.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4802   -3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1839    0.5131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3361    0.2894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5597   -0.5584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9118   -0.5674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1420    0.2786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2959    0.5088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2 23  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 33  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 18  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  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 21  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 23  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 23  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 24  1  0  0  0  0
 23 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 62  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
M  RAD  1   1   2
M  END
> <PUBCHEM_COMPOUND_CID>
6426519

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
689

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAgAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGhAAAEAADxSgoAJCAAAAAAGIAqBSAAAAAAAgAAAACAEAAAgAABIAAQAAAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy-diisopropyl-silicon

> <PUBCHEM_IUPAC_CAS_NAME>
(17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy-di(propan-2-yl)silicon

> <PUBCHEM_IUPAC_NAME>
(17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy-di(propan-2-yl)silicon

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(17-ethanoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy-di(propan-2-yl)silicon

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy-diisopropyl-silicon

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H45O2Si/c1-17(2)30(18(3)4)29-21-12-14-26(6)20(16-21)8-9-22-24-11-10-23(19(5)28)27(24,7)15-13-25(22)26/h8,17-18,21-25H,9-16H2,1-7H3

> <PUBCHEM_IUPAC_INCHIKEY>
BAJJEVIBVHFHBI-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
429.319

> <PUBCHEM_MOLECULAR_FORMULA>
C27H45O2Si

> <PUBCHEM_MOLECULAR_WEIGHT>
429.74

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)[Si](C(C)C)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(=O)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)[Si](C(C)C)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(=O)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
429.319

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  22  3
23  2  3
4  16  3
5  12  3
6  14  3
7  11  3
8  19  3

$$$$
6304042
  -OEChem-03101714252D

 55 58  0     1  0  0  0  0  0999 V2000
    2.5357   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8321    1.2665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    2.0108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.4507    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628   -0.9507    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9288   -0.4507    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9288    0.5493    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2868   -0.9575    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1968    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.0064    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1857    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7337   -0.1407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6021   -1.2565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9944   -1.0672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -3.1399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0786    0.0493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -3.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -3.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -2.6264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    2.9629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    3.0103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    2.1348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4387    1.3943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 51  1  0  0  0  0
  2  3  1  0  0  0  0
  2 55  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 27  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 16  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 19  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 19  2  0  0  0  0
 15 23  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 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 24  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6304042

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
634

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAQAAAAAwYIAAAAAAAECAAAAAHgAECAAADxyhgAICAAAQAgCgAyBiAAAAAAAgAAAACAAwABgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone oxime

> <PUBCHEM_IUPAC_CAS_NAME>
1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone oxime

> <PUBCHEM_IUPAC_NAME>
17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
10,13-dimethyl-17-[(Z)-C-methyl-N-oxidanyl-carbonimidoyl]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone oxime

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H31NO2/c1-13(22-24)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,6,15-16,18-19,23-24H,5,7-12H2,1-3H3/b22-13-

> <PUBCHEM_IUPAC_INCHIKEY>
PUAYLIXQYVQBPE-XKZIYDEJSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
329.235

> <PUBCHEM_MOLECULAR_FORMULA>
C21H31NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
329.484

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=NO)C1=CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=N/O)/C1=CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
52.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
329.235

> <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>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  3
4  9  3
5  11  3
6  12  3
7  17  3
8  18  3

$$$$
5225515
  -OEChem-03101714252D

 56 59  0     1  0  0  0  0  0999 V2000
    8.5179    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4586    0.0493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.5493    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9288   -0.4507    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628   -0.9507    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1968   -0.4507    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2868   -0.9575    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8750    0.8540    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.0493    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0789   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.0064    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.4586    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9944   -1.0672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6021   -1.2565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7337   -0.1407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    0.9502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404   -0.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -3.1399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -3.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -3.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -2.6264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2921    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7709    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0364    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 23  1  0  0  0  0
  2 56  1  0  0  0  0
  3 24  3  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  0  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 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 24  1  0  0  0  0
 13 36  1  0  0  0  0
 14 18  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  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 22  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
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 23  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5225515

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
673

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAHgAACAAADxShgAICAAAAAgCYBqBSAAAAAAAgAAAACAEAAAgAkBIAAQAAQAAEwAAIAAuIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-16-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-16-carbonitrile

> <PUBCHEM_IUPAC_NAME>
17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-16-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
17-ethanoyl-10,13-dimethyl-3-oxidanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-16-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-16-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H31NO2/c1-13(24)20-14(12-23)10-19-17-5-4-15-11-16(25)6-8-21(15,2)18(17)7-9-22(19,20)3/h4,14,16-20,25H,5-11H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
VSBHRRMYCDQLJF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.4

> <PUBCHEM_EXACT_MASS>
341.235

> <PUBCHEM_MOLECULAR_FORMULA>
C22H31NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
341.495

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1C(CC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1C(CC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C#N

> <PUBCHEM_CACTVS_TPSA>
61.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
341.235

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  24  3
23  2  3
4  16  3
5  12  3
6  14  3
7  11  3
8  19  3
9  21  3

$$$$
3401490
  -OEChem-03101714252D

 76 79  0     1  0  0  0  0  0999 V2000
    3.7282   -1.8422    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -2.3456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5744    2.7063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9854    0.7068    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.9854   -0.2932    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1193   -0.7932    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2533   -0.2932    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3433   -0.8001    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1193    1.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9316    1.0115    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2533    0.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9316   -0.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5152    0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1354   -1.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3353   -1.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9854    1.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4165   -0.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2374   -2.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3510    0.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3998   -2.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4686   -0.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2422    1.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4602   -1.8489    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.2207    2.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2248   -2.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2315   -0.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608   -2.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674   -0.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0510   -0.9098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6586   -1.0991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7902    0.0168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5179    1.6817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7208    1.6817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5441    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413    1.2894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427    0.5991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6805   -1.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4690   -0.9072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9761   -0.2080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9761    0.6215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3534   -2.4151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7445   -1.7192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6054    1.7068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9854    2.3268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3654    1.7068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8247    0.2307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0266    0.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2398   -2.9825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9710    0.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3558    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7310    0.2047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0026   -2.8674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8008   -2.8643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2640   -0.1787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8569   -0.8653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9251   -1.5358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3486    1.5616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8274    2.2961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0929    2.7749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7672   -1.2902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5436   -0.4424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958   -0.6661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6891   -2.3942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128   -3.2421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7606   -3.0184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6795    0.0609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317   -0.1627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250   -1.8909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487   -2.7387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965   -2.5150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -0.2998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.5235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -1.3713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2 23  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 33  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 18  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  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 21  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 23  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 23  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 24  1  0  0  0  0
 23 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  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
M  END
> <PUBCHEM_COMPOUND_CID>
3401490

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
732

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAgAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGhAAAEAADxSgoAJCAAAAAAGIAqBSAAAAAAAgAAAACAEAAAgAABIAAQAAAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

> <PUBCHEM_IUPAC_NAME>
1-[3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O2Si/c1-18(28)22-11-12-23-21-10-9-19-17-20(29-30(7,8)25(2,3)4)13-15-26(19,5)24(21)14-16-27(22,23)6/h9,20-24H,10-17H2,1-8H3

> <PUBCHEM_IUPAC_INCHIKEY>
XMTKPEYPGQAHCU-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
430.327

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O2Si

> <PUBCHEM_MOLECULAR_WEIGHT>
430.748

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O[Si](C)(C)C(C)(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
430.327

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  22  3
23  2  3
4  16  3
5  12  3
6  14  3
7  11  3
8  19  3

$$$$
3035284
  -OEChem-03101714252D

 55 58  0     1  0  0  0  0  0999 V2000
    2.5357   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2868   -0.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.9507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288   -0.4507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2787   -1.9991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288    0.5493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.0064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2820   -2.8491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -2.9959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -2.9928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -3.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -3.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -2.6264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0786    0.0493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2921    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7709    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0364    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 19  1  1  6  0  0  0
  1 52  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  6  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 25  1  1  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 26  1  6  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 27  1  1  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 20  1  1  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 18  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 19  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 21  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 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 23  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3035284

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
550

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAQAAAAAwYMAAAAAAAEDAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAEBIAAAAAQAAEgAAIAYOIyPCPgAAAAAAAAADAAAYAACAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,14-16,18-19,23H,4-5,7-12H2,1-3H3/t14-,15-,16+,18+,19+,20+,21-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SFXPZLCQRZASKK-UHGZNKHPSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
316.24

> <PUBCHEM_MOLECULAR_FORMULA>
C21H32O2

> <PUBCHEM_MOLECULAR_WEIGHT>
316.485

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
316.24

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
19  1  6
3  24  6
4  16  5
5  25  5
6  26  6
7  27  5
8  20  5

$$$$
2723722
  -OEChem-03101714252D

 60 63  0     1  0  0  0  0  0999 V2000
    3.7320   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7142    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -0.9997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    0.5493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1251   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2591   -0.9507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.4507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4831   -0.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2591    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0713    0.8540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0713   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6550    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2752   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3771   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3820    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -2.0064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3605    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2151   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9985   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292   -0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6576    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8606    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6339    1.2934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1810    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7825    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6087   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158   -0.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158    0.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4932   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8843   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7451    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5051    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9644    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3795   -3.1399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1423   -3.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9406   -3.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0648   -1.6933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4884    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9672    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2327    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -1.9582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -2.8043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -3.0345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  1 25  1  0  0  0  0
  2 22  2  0  0  0  0
  3 25  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 27  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 28  1  1  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 29  1  6  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  1  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  1  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 18  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 21  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 23  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 23  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 24  1  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 26  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2723722

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
650

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAqDSCAAAAAAgAAAACAEAAAgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H34O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,17-21H,6-13H2,1-4H3/t17-,18-,19+,20-,21-,22-,23+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CRRKVZVYZQXICQ-RJJCNJEVSA-N

> <PUBCHEM_XLOGP3>
4.8

> <PUBCHEM_EXACT_MASS>
358.251

> <PUBCHEM_MOLECULAR_FORMULA>
C23H34O3

> <PUBCHEM_MOLECULAR_WEIGHT>
358.522

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

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

> <PUBCHEM_CACTVS_TPSA>
43.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.251

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
10  22  5
4  16  5
5  27  6
6  28  5
7  29  6
8  19  5

$$$$
1775252
  -OEChem-03101714252D

 55 58  0     1  0  0  0  0  0999 V2000
    2.5357   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2868   -0.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.9507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288   -0.4507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2787   -1.9991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.5493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.0064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2820   -2.8491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -2.9959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -2.9928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -3.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -3.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -2.6264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0786    0.0493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2921    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7709    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0364    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 19  1  1  1  0  0  0
  1 52  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  6  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 25  1  1  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 26  1  6  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 27  1  6  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 20  1  1  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 18  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 19  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 21  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 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 23  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1775252

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
550

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAQAAAAAwYMAAAAAAAEDAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAEBIAAAAAQAAEgAAIAYOIyPCPgAAAAAAAAADAAAYAACAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,14-16,18-19,23H,4-5,7-12H2,1-3H3/t14-,15-,16-,18-,19-,20-,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SFXPZLCQRZASKK-CKBUFISISA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
316.24

> <PUBCHEM_MOLECULAR_FORMULA>
C21H32O2

> <PUBCHEM_MOLECULAR_WEIGHT>
316.485

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
316.24

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
19  1  5
3  24  6
4  16  5
5  25  5
6  26  6
7  27  6
8  20  5

$$$$
644042
  -OEChem-03101714252D

 60 63  0     1  0  0  0  0  0999 V2000
    3.4022   -1.7854    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.2982    2.0200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663   -2.2887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3128    2.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -1.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989   -2.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9056   -0.9213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594    0.7636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6594   -0.2364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7934   -0.7364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9273   -0.2364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0173   -0.7432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6056    1.0684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7934    1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9273    0.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6056   -0.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1892    0.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8094   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0093   -1.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594    1.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0905   -0.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9114   -2.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0250    0.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0739   -2.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4156    1.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1426   -0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343   -1.7920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3285    1.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7493   -1.0816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5328   -1.1557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6635    0.1886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1919    1.7386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3948    1.7386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7153    1.3462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3168    0.6560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3546   -1.1080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1430   -0.8503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6501   -0.1511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6501    0.6784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0275   -2.3583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4186   -1.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2794    1.7636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594    2.3836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0394    1.7636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4987    0.2875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7006    0.3029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9138   -2.9256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6450    0.2520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0298    0.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4051    0.2615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6766   -2.8105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4748   -2.8074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9381   -0.1218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310   -0.8085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5991   -1.4789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7139    2.4800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0753    0.6805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8944    0.9933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5816    1.8124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
 13  2  1  6  0  0  0
  2 56  1  0  0  0  0
 27  3  1  1  0  0  0
  4 25  2  0  0  0  0
  5 60  1  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 20  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 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  6  0  0  0
 12 19  1  0  0  0  0
 12 21  1  0  0  0  0
 12 23  1  1  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  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 22  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 22  2  0  0  0  0
 19 24  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 26  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
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 27  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  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
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
644042

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
813

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OABAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAAD1SggAICAAAAAoCIAqBSADIAAAAgAAAACAFAAAgAABIAAQAAQAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAYAADAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H32O6S/c1-13(22)21(23)11-8-18-16-5-4-14-12-15(27-28(24,25)26)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23H,5-12H2,1-3H3,(H,24,25,26)/t15-,16+,17-,18-,19-,20-,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OMOKWYAQVYBHMG-TVWVXWENSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
412.192

> <PUBCHEM_MOLECULAR_FORMULA>
C21H32O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
412.541

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1(CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)O)C)C)O

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

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
412.192

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  30  5
11  31  6
12  23  5
13  2  6
27  3  5
8  20  5
9  29  6

$$$$
541144
  -OEChem-03101714252D

 64 67  0     1  0  0  0  0  0999 V2000
   11.6550    0.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7142    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -0.9997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    0.5493    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1251   -0.4507    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2591   -0.9507    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3931   -0.4507    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4831   -0.9575    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0713    0.8540    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2591    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0713   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6550    0.0493    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2752   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3771   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3820    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -2.0064    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.3605    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1550   -0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2151   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9985   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292   -0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4716    1.4564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6576    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8606    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6087   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1810    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7825    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0412   -0.7079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4932   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8843   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7451    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5051    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9644    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3795   -3.1399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1423   -3.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9406   -3.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8663   -1.5771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4884    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9672    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2327    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6180   -1.1267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4650   -1.3536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6919   -0.5067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -1.9582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -2.8043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -3.0345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 26  1  0  0  0  0
  2 24  1  0  0  0  0
  2 27  1  0  0  0  0
  3 22  2  0  0  0  0
  4 27  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 31  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 20  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 19  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 19  2  0  0  0  0
 16 21  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 23  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 24  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 27 28  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
541144

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
697

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAqDSCAAAAAAgAAAACAEAAAgAABYAAQACAAAE4AAIAAOIyPCPgAAAAAAAAADAAAQAACAAAYAADAAAAA==

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(17-ethanoyl-16-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) ethanoate

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H36O4/c1-14(25)22-21(27-5)13-20-18-7-6-16-12-17(28-15(2)26)8-10-23(16,3)19(18)9-11-24(20,22)4/h6,17-22H,7-13H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
OMVHHZKDQWLSST-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
388.261

> <PUBCHEM_MOLECULAR_FORMULA>
C24H36O4

> <PUBCHEM_MOLECULAR_WEIGHT>
388.548

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1C(CC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1C(CC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C)OC

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
388.261

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  32  3
14  39  3
24  55  3
5  17  3
6  29  3
7  30  3
8  31  3
9  20  3

$$$$
537186
  -OEChem-03101714252D

 55 58  0     1  0  0  0  0  0999 V2000
    2.5357   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.4507    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2868   -0.9575    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628   -0.9507    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9288   -0.4507    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2787   -1.9991    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9288    0.5493    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1968    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.0064    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9288    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2820   -2.8491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -2.9959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -2.9928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -3.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -3.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4020   -2.8564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0786    0.0493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2921    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7709    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0364    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 52  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 26  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 27  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 18  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 19  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 21  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 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 23  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
537186

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
550

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAQAAAAAwYMAAAAAAAEDAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAEBIAAAAAQAAEgAAIAYOIyPCPgAAAAAAAAADAAAYAACAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,14-16,18-19,23H,4-5,7-12H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
SFXPZLCQRZASKK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
316.24

> <PUBCHEM_MOLECULAR_FORMULA>
C21H32O2

> <PUBCHEM_MOLECULAR_WEIGHT>
316.485

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
316.24

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
19  47  3
3  24  3
4  16  3
5  25  3
6  26  3
7  27  3
8  20  3

$$$$
314371
  -OEChem-03101714252D

 51 54  0     1  0  0  0  0  0999 V2000
    8.5179    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.5493    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9288   -0.4507    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8750    0.8540    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8750   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628   -0.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -0.9575    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1968   -0.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.0064    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1642    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148    0.9859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6598    0.8593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6193   -2.2960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -3.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -3.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -3.1399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4020   -2.8564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2921    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7709    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0364    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 22  1  0  0  0  0
  2 51  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 13  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 18  1  0  0  0  0
 14 21  2  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 23  1  0  0  0  0
 17 21  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 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 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
314371

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
653

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwQIAAAAAAAECAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAAgIEBIAAQAAQAAEwAAIgAOIyOCPgAAAAAAAAABAAAAAAAAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(3-hydroxy-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-(3-hydroxy-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone

> <PUBCHEM_IUPAC_NAME>
1-(3-hydroxy-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(10,13-dimethyl-3-oxidanyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(3-hydroxy-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4-5,9,15,17-18,23H,6-8,10-12H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
UXVHRPVNMQOBJW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
312.209

> <PUBCHEM_MOLECULAR_FORMULA>
C21H28O2

> <PUBCHEM_MOLECULAR_WEIGHT>
312.453

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CC=C3C2=CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1CCC2C1(CC=C3C2=CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.209

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  20  3
22  47  3
3  12  3
4  24  3
5  25  3

$$$$
275517
  -OEChem-03101714252D

 54 58  0     1  0  0  0  0  0999 V2000
    3.1386   -2.5668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0169   -0.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7997    2.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4597   -1.0947    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7227   -1.7618    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3258   -1.5947    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1278   -2.6696    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1918   -1.0947    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1166   -2.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1918   -0.0948    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4597   -0.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3258    0.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0857    0.4399    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5937   -0.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0857   -1.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9918   -0.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0606    1.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9918   -1.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2159    0.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9356    0.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9918    2.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9356    1.5463    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0128   -2.0953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1279   -3.5196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1852   -1.9447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1157   -3.1866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7330   -2.6326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9312   -0.5141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2477    0.4879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8492   -0.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7243    0.8802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.8802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9037   -0.0578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0568   -0.2848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2837   -1.1317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6811   -2.0992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4794   -2.1084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8381    2.1033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4524    1.4044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5275   -1.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5217    1.4725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6766    1.2391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9100    0.3939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1446   -0.1224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5464    0.5674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3854    2.5606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5872    2.5513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7473   -1.0161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338   -1.8350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2527   -2.1485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9307    2.3963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7973    2.6696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2 16  2  0  0  0  0
  3 24  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 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 20  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 19  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 23  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 24  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 24  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
275517

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
639

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAEgAAAYAAAAA0YIEAAAAAAGCAAAAAGgAACAAAD1SggAICAAAABgCIAqBSAAIAAAAgAAAACAFAAAgAEBYAAQQCQAAE4AAIAAOIyPCPgAAAAAAAAADAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30O3/c1-12(22)21-18(24-21)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h4,14-18,23H,5-11H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
UQVIXFCYKBWZPJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
330.219

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30O3

> <PUBCHEM_MOLECULAR_WEIGHT>
330.468

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C12C(O1)CC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C12C(O1)CC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C

> <PUBCHEM_CACTVS_TPSA>
49.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.219

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  30  3
13  20  3
24  53  3
4  14  3
5  16  3
6  25  3
7  26  3
8  27  3

$$$$
253135
  -OEChem-03101714252D

 58 61  0     1  0  0  0  0  0999 V2000
    8.5179    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.5493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.9507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -0.4507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750    0.8540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2868   -0.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.0493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0789   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4586    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.0064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1642    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    0.9502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404   -0.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -3.1399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4586   -0.5707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0786    0.0493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4586    0.6693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -3.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -3.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -2.6264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2921    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7709    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0364    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
 23  2  1  1  0  0  0
  2 58  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 25  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  1  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 27  1  6  0  0  0
  7 12  1  0  0  0  0
  7 19  1  1  0  0  0
  7 28  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  1  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 20  1  6  0  0  0
 12 35  1  0  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 24  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 23  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 23  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
253135

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
579

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAAgAEBIAAQAAQAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(3S,8S,9S,10R,13S,14S,16R,17S)-3-hydroxy-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

> <PUBCHEM_IUPAC_NAME>
1-[(3S,8S,9S,10R,13S,14S,16R,17S)-3-hydroxy-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H34O2/c1-13-11-19-17-6-5-15-12-16(24)7-9-21(15,3)18(17)8-10-22(19,4)20(13)14(2)23/h5,13,16-20,24H,6-12H2,1-4H3/t13-,16+,17-,18+,19+,20-,21+,22+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XXSFRYVGIQYVIQ-RDTLVLTASA-N

> <PUBCHEM_XLOGP3>
4.7

> <PUBCHEM_EXACT_MASS>
330.256

> <PUBCHEM_MOLECULAR_FORMULA>
C22H34O2

> <PUBCHEM_MOLECULAR_WEIGHT>
330.512

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2C3CC=C4CC(CCC4(C3CCC2(C1C(=O)C)C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1C[C@H]2[C@@H]3CC=C4C[C@H](CC[C@@]4([C@H]3CC[C@@]2([C@H]1C(=O)C)C)C)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.256

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
12  20  6
23  2  5
3  14  5
4  25  6
5  26  5
6  27  6
7  19  5
8  18  5

$$$$
248856
  -OEChem-03101714252D

 61 64  0     1  0  0  0  0  0999 V2000
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    8.5179    1.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    2.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1212    1.6386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.2353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.2353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -1.7353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.2353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2868   -1.7421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750    0.0695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    0.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -0.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -2.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -0.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -1.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.7910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1642    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    3.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.0805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -0.8103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    0.1656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.7397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.7397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    0.3473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.3429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.1069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.8492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.1500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.3206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -3.3572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -2.6613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.7647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.3847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.7647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -0.7114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -0.6960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -3.9245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -0.7469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.1222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -0.7374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -3.8094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -3.8063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.1207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.8074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -2.4778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.6065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    1.1388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3534    3.1408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9567    3.9228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1747    3.5261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 24  1  1  1  0  0  0
  1 58  1  0  0  0  0
  2 22  2  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 26  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  1  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 28  1  6  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 29  1  1  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  6  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 20  1  1  0  0  0
 10 14  1  0  0  0  0
 10 22  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 19  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 19  2  0  0  0  0
 16 21  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 23  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 24  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 27  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
248856

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
667

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICCAAABgCIAqDSCAIAAAAgAAAACAFAAAgAEBIAAQQCQAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H34O4/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/h4,16-20,25H,5-13H2,1-3H3/t16-,17-,18-,19-,20+,22-,23-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MDJRZSNPHZEMJH-MTMZYOSNSA-N

> <PUBCHEM_XLOGP3>
4.1

> <PUBCHEM_EXACT_MASS>
374.246

> <PUBCHEM_MOLECULAR_FORMULA>
C23H34O4

> <PUBCHEM_MOLECULAR_WEIGHT>
374.521

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

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

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
374.246

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  1  5
10  22  5
5  17  5
6  28  6
7  29  5
8  30  6
9  20  5

$$$$
247974
  -OEChem-03101714252D

 56 59  0     1  0  0  0  0  0999 V2000
    8.5677    1.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5823    2.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.6062    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9288   -0.3938    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628   -0.8938    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1968   -0.3938    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2868   -0.9007    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8750    0.9109    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628    1.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    0.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    0.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6851    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.9495    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.5979    1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -1.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.3131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329    0.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.5811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.5811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.1888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.4985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.2655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.0078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.3086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.5209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.5157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.8198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.6062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.2262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.6062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    0.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.1455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -3.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.0945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.7193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    0.1041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -2.9680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -2.9649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.2792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -0.9659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4020   -2.7995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9833    2.3225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3448    0.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1639    0.8358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8511    1.6549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 52  1  0  0  0  0
  2 20  2  0  0  0  0
  3 23  1  0  0  0  0
  3 56  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 18  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 18  2  0  0  0  0
 15 21  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 22  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
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
247974

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
596

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAAD1SggAICAAAAAgCIAqBSAAIAAAAgAAAACAFAAAgAEBIAAQAAQAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAYAADAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23-24H,5-12H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
JERGUCIJOXJXHF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.1

> <PUBCHEM_EXACT_MASS>
332.235

> <PUBCHEM_MOLECULAR_FORMULA>
C21H32O3

> <PUBCHEM_MOLECULAR_WEIGHT>
332.484

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1(CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1(CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
332.235

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
7

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  51  3
4  16  3
5  25  3
6  26  3
7  27  3
8  19  3
9  20  3

$$$$
233254
  -OEChem-03101714252D

 58 61  0     1  0  0  0  0  0999 V2000
    2.8641   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8462    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572    0.5493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2572   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3912   -0.9507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5251   -0.4507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6151   -0.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3912    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2034    0.8540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5251    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2034   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7870    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4072   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6071   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6883   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5092   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6228    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6717   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7404   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5141    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4926    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3471   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1305   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2612   -0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7897    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9926    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8159    0.9502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3131    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9524   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7408   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2479   -0.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2479    0.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6252   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0164   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8772    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6372    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0965    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2984    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5116   -3.1399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2428    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6276    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0028    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2744   -3.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0726   -3.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5358   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7308   -2.6264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6204    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0992    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3647    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -1.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.6876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -2.5354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
  1 24  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  1  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  6  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  1  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  1  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 17  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 20  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 22  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 22  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 23  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 56  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
233254

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
564

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICAAAABACIAqBSAAAAAAAgAAAACAEAAAgAABIAAQAAAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H34O2/c1-14(23)18-7-8-19-17-6-5-15-13-16(24-4)9-11-21(15,2)20(17)10-12-22(18,19)3/h5,16-20H,6-13H2,1-4H3/t16-,17-,18+,19-,20-,21-,22+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZVGQOQHAMHMMNE-BIBIXIOVSA-N

> <PUBCHEM_XLOGP3>
4.8

> <PUBCHEM_EXACT_MASS>
330.256

> <PUBCHEM_MOLECULAR_FORMULA>
C22H34O2

> <PUBCHEM_MOLECULAR_WEIGHT>
330.512

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

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

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.256

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  5
3  15  5
4  25  6
5  26  5
6  27  6
7  18  5
9  21  5

$$$$
200275
  -OEChem-03101714252D

 58 61  0     1  0  0  0  0  0999 V2000
    8.5179    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.5493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.9507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -0.4507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750    0.8540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2868   -0.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.0493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0789   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4586    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.0064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1642    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    0.9502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404   -0.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -3.1399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4586   -0.5707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0786    0.0493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4586    0.6693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -3.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -3.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -2.6264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2921    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7709    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0364    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
 23  2  1  1  0  0  0
  2 58  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 25  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  1  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 27  1  6  0  0  0
  7 12  1  0  0  0  0
  7 19  1  1  0  0  0
  7 28  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  1  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 20  1  1  0  0  0
 12 35  1  0  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 24  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 23  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 23  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
200275

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
579

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAAgAEBIAAQAAQAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(3S,8S,9S,10R,13S,14S,16S,17S)-3-hydroxy-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

> <PUBCHEM_IUPAC_NAME>
1-[(3S,8S,9S,10R,13S,14S,16S,17S)-3-hydroxy-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H34O2/c1-13-11-19-17-6-5-15-12-16(24)7-9-21(15,3)18(17)8-10-22(19,4)20(13)14(2)23/h5,13,16-20,24H,6-12H2,1-4H3/t13-,16-,17+,18-,19-,20+,21-,22-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XXSFRYVGIQYVIQ-ORLXTKIQSA-N

> <PUBCHEM_XLOGP3>
4.7

> <PUBCHEM_EXACT_MASS>
330.256

> <PUBCHEM_MOLECULAR_FORMULA>
C22H34O2

> <PUBCHEM_MOLECULAR_WEIGHT>
330.512

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2C3CC=C4CC(CCC4(C3CCC2(C1C(=O)C)C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1C[C@H]2[C@@H]3CC=C4C[C@H](CC[C@@]4([C@H]3CC[C@@]2([C@H]1C(=O)C)C)C)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.256

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
12  20  5
23  2  5
3  14  5
4  25  6
5  26  5
6  27  6
7  19  5
8  18  5

$$$$
193169
  -OEChem-03101714252D

 57 60  0     1  0  0  0  0  0999 V2000
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    9.5823    2.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8257    2.2093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.2826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -0.7174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -1.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -0.7174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750    0.5873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2868   -1.2242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    0.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    0.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -1.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -2.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -2.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -0.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6851    1.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -1.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.2731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5979    0.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -1.5626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.6367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -0.2924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.2576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.2576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    0.8652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.1749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.5890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.3314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.6321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.1973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.8393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.2826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.9026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.2826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -0.1935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -0.1781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -3.4066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -0.2291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.3957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -0.2195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -3.2885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.6028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.2895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -2.8931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3448    0.1994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1639    0.5122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8511    1.3314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9556    2.8156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  9  1  1  6  0  0  0
  2 21  2  0  0  0  0
 24  3  1  1  0  0  0
  3 56  1  0  0  0  0
  4 57  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 17  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 16  1  0  0  0  0
 10 18  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 19  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 19  2  0  0  0  0
 16 22  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 23  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 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
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
193169

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
613

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAADAAAD1SggAICAAAAAgCIAqBSAAIAAAAgAAAACAFAAAgAEBIAAQAAQAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAYAADAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H32O4/c1-13(22)21(25-24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23-24H,5-12H2,1-3H3/t15-,16+,17-,18-,19-,20-,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QORSAKNHFYZSLZ-TVWVXWENSA-N

> <PUBCHEM_XLOGP3>
3.1

> <PUBCHEM_EXACT_MASS>
348.23

> <PUBCHEM_MOLECULAR_FORMULA>
C21H32O4

> <PUBCHEM_MOLECULAR_WEIGHT>
348.483

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1(CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)OO

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

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.23

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  1  6
10  20  5
24  3  5
5  17  5
6  26  6
7  27  5
8  28  6

$$$$
152971
  -OEChem-03101714252D

 60 63  0     1  0  0  0  0  0999 V2000
    3.4022   -1.7854    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.2982    2.0200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663   -2.2887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3128    2.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -1.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989   -2.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9056   -0.9213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594    0.7636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6594   -0.2364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7934   -0.7364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9273   -0.2364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0173   -0.7432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6056    1.0684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7934    1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9273    0.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6056   -0.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1892    0.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8094   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0093   -1.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594    1.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0905   -0.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9114   -2.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0250    0.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0739   -2.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4156    1.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1426   -0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343   -1.7920    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.3285    1.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7493   -1.0816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5328   -1.1557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6635    0.1886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1919    1.7386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3948    1.7386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7153    1.3462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3168    0.6560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3546   -1.1080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1430   -0.8503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6501   -0.1511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6501    0.6784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0275   -2.3583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4186   -1.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2794    1.7636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594    2.3836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0394    1.7636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4987    0.2875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7006    0.3029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9138   -2.9256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6450    0.2520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0298    0.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4051    0.2615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6766   -2.8105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4748   -2.8074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9381   -0.1218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310   -0.8085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4006   -1.3628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7139    2.4800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0753    0.6805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8944    0.9933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5816    1.8124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
 13  2  1  6  0  0  0
  2 56  1  0  0  0  0
  3 27  1  0  0  0  0
  4 25  2  0  0  0  0
  5 60  1  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 20  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 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  6  0  0  0
 12 19  1  0  0  0  0
 12 21  1  0  0  0  0
 12 23  1  1  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  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 22  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 22  2  0  0  0  0
 19 24  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 26  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
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 27  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  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
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
152971

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
813

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OABAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAAD1SggAICAAAAAoCIAqBSADIAAAAgAAAACAFAAAgAABIAAQAAQAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAYAADAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H32O6S/c1-13(22)21(23)11-8-18-16-5-4-14-12-15(27-28(24,25)26)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23H,5-12H2,1-3H3,(H,24,25,26)/t15?,16-,17+,18+,19+,20+,21+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OMOKWYAQVYBHMG-QUPIPBJSSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
412.192

> <PUBCHEM_MOLECULAR_FORMULA>
C21H32O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
412.541

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1(CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)O)C)C)O

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

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
412.192

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  30  5
11  31  6
12  23  5
13  2  6
27  55  3
8  20  5
9  29  6

$$$$
146469
  -OEChem-03101714252D

 55 58  0     1  0  0  0  0  0999 V2000
    2.5357   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.5493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.9507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -0.4507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2868   -0.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    0.8540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.0064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1642    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    0.9502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -3.1399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -3.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -3.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -2.6264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2921    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7709    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0364    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  6  0  0  0
  1 55  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  1  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  6  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  1  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  1  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 22  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 22  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 23  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146469

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
550

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAAgAEBIAAQAAQAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16+,17-,18+,19+,20+,21-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ORNBQBCIOKFOEO-QYYVTAPASA-N

> <PUBCHEM_XLOGP3>
4.2

> <PUBCHEM_EXACT_MASS>
316.24

> <PUBCHEM_MOLECULAR_FORMULA>
C21H32O2

> <PUBCHEM_MOLECULAR_WEIGHT>
316.485

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
316.24

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  6
3  15  5
4  24  6
5  25  5
6  26  6
7  18  5
9  21  5

$$$$
134595
  -OEChem-03101714252D

 64 67  0     1  0  0  0  0  0999 V2000
    3.4022   -2.6408    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1840    2.5264    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663   -3.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2484    1.9077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2054    2.3202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -2.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989   -3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9056   -1.7767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1625    2.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9777    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3902    1.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594   -0.0918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6594   -1.0918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7934   -1.5918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9273   -1.0918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0173   -1.5987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6056    0.2129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7934    0.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9273   -0.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6056   -1.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1892   -0.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8094   -2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0093   -2.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594    0.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0905   -1.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9114   -3.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0250   -0.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0739   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    1.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1426   -1.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343   -2.6475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8948    1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7493   -1.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5328   -2.0111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6635   -0.6668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1682    0.6523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1919    0.8831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3948    0.8831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7153    0.4908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3168   -0.1995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3546   -1.9634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1430   -1.7058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6501   -1.0065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6501   -0.1771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0275   -3.2137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4186   -2.5178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2794    0.9082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594    1.5282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0394    0.9082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4987   -0.5679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7006   -0.5525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9138   -3.7811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6450   -0.6035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0298    0.0213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4051   -0.5939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6766   -3.6660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4748   -3.6629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9381   -0.9772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310   -1.6639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5991   -2.3344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5086    1.2823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3551    3.3219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  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  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  2  0  0  0  0
  2 11  2  0  0  0  0
 31  3  1  1  0  0  0
  4 29  2  0  0  0  0
  5 32  1  0  0  0  0
  6 63  1  0  0  0  0
  9 64  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 24  1  1  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 13 33  1  6  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 14 34  1  1  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 35  1  6  0  0  0
 16 23  1  0  0  0  0
 16 25  1  0  0  0  0
 16 27  1  1  0  0  0
 17 21  1  0  0  0  0
 17 29  1  1  0  0  0
 17 36  1  0  0  0  0
 18 19  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
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 26  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 28  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 30  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 31  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 31 60  1  0  0  0  0
 32 61  1  0  0  0  0
 32 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
134595

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1010

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PABgAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAICIAqBSADIAAAAgAAAACAFAAAgAABIAAQAAAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-sulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] hydrogen sulfate

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H32O9S2/c1-20-9-7-14(30-32(26,27)28)11-13(20)3-4-15-16-5-6-18(19(22)12-29-31(23,24)25)21(16,2)10-8-17(15)20/h3,14-18H,4-12H2,1-2H3,(H,23,24,25)(H,26,27,28)/t14-,15-,16-,17-,18+,20-,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CBOVWLYQUCVTFA-WPWXJNKXSA-N

> <PUBCHEM_XLOGP3>
2.8

> <PUBCHEM_EXACT_MASS>
492.149

> <PUBCHEM_MOLECULAR_FORMULA>
C21H32O9S2

> <PUBCHEM_MOLECULAR_WEIGHT>
492.598

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2C(=O)COS(=O)(=O)O)CC=C4C3(CCC(C4)OS(=O)(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)COS(=O)(=O)O)CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
161

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
492.149

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  24  5
13  33  6
14  34  5
15  35  6
16  27  5
17  29  5
31  3  5

$$$$
130273
  -OEChem-03101714252D

 69 73  0     1  0  0  0  0  0999 V2000
    2.0000   -0.1993    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.1884   -2.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1705    2.8326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282   -0.7160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4564   -2.2126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5815    0.8330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5815   -0.1670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7155   -0.6670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8494   -0.1670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9394   -0.6738    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7155    1.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5277    1.1378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8494    0.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5722   -0.0817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5722    0.7478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9496   -2.2889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3407   -1.5930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2015    1.8330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5815    2.4530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9615    1.8330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4208    0.3569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6227    0.3723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8359   -2.8562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5671    0.3214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9519    0.9462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3272    0.3310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5987   -2.7411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3970   -2.7380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8602   -0.0524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4531   -0.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5212   -1.4095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9447    1.6878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4236    2.4224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6890    2.9012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4540   -2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343   -0.4014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7219   -2.8259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7344    0.4140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3221   -2.0105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
 25  2  1  1  0  0  0
  2 27  1  0  0  0  0
  3 24  2  0  0  0  0
  4 27  2  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  5 65  1  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 18  1  1  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
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  8 16  1  0  0  0  0
  8 35  1  1  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 36  1  6  0  0  0
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 10 19  1  0  0  0  0
 10 21  1  1  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  1  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 20  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 23  1  0  0  0  0
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 20 53  1  0  0  0  0
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 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 25  1  0  0  0  0
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 22 58  1  0  0  0  0
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 23 59  1  0  0  0  0
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 25 61  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 28 29  2  0  0  0  0
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 29 31  1  0  0  0  0
 29 66  1  0  0  0  0
 30 32  2  0  0  0  0
 30 67  1  0  0  0  0
 31 33  2  0  0  0  0
 31 68  1  0  0  0  0
 32 33  1  0  0  0  0
 32 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
130273

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
818

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAAAgAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGCBAAAAHgAwAAAADxyjkAIyyILABACIAqRSWACCAAAhAgAIiAEAZIkIIDLAkZGMIAhk1ABIyAeYyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H36INO3/c1-17(31)23-10-11-24-22-9-4-18-16-21(33-26(32)30-20-7-5-19(29)6-8-20)12-14-27(18,2)25(22)13-15-28(23,24)3/h4-8,21-25H,9-16H2,1-3H3,(H,30,32)/t21-,22-,23+,24-,25-,27-,28+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NVKBMJWRJHYUAC-PUWKGJKWSA-N

> <PUBCHEM_XLOGP3>
6.8

> <PUBCHEM_EXACT_MASS>
561.174

> <PUBCHEM_MOLECULAR_FORMULA>
C28H36INO3

> <PUBCHEM_MOLECULAR_WEIGHT>
561.504

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)NC5=CC=C(C=C5)I)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)NC5=CC=C(C=C5)I)C)C

> <PUBCHEM_CACTVS_TPSA>
55.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
561.174

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  21  5
12  24  5
25  2  5
28  29  8
28  30  8
29  31  8
30  32  8
31  33  8
32  33  8
6  18  5
7  34  6
8  35  5
9  36  6

$$$$
130264
  -OEChem-03101714252D

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  2 26  1  0  0  0  0
  3 23  2  0  0  0  0
  4 26  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  1  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 35  1  6  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 36  1  1  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 37  1  6  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 20  1  1  0  0  0
 10 14  1  0  0  0  0
 10 23  1  1  0  0  0
 10 40  1  0  0  0  0
 11 12  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 19  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 19  2  0  0  0  0
 16 21  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 22  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 24  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 24  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 25  1  0  0  0  0
 24 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 32  1  0  0  0  0
 29 31  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 31 34  2  0  0  0  0
 31 66  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
 34 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
130264

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
865

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAgAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGCBAAAAGgAgAAAADxSimAIyCIAABACIAqDSCAACAAAkAAAIiAEACMgIJjKANRiCMQAkwAEIqQeIyPCPgAACAAAQAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-iodo-2,6-dimethyl-benzoate

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-iodanyl-2,6-dimethyl-benzoate

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H39IO3/c1-17-6-11-26(31)18(2)27(17)28(33)34-21-12-14-29(4)20(16-21)7-8-22-24-10-9-23(19(3)32)30(24,5)15-13-25(22)29/h6-7,11,21-25H,8-10,12-16H2,1-5H3/t21-,22-,23+,24-,25-,29-,30+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MIIBLUAAEAEFJK-KWIQMPNJSA-N

> <PUBCHEM_XLOGP3>
7.8

> <PUBCHEM_EXACT_MASS>
574.194

> <PUBCHEM_MOLECULAR_FORMULA>
C30H39IO3

> <PUBCHEM_MOLECULAR_WEIGHT>
574.543

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=C(C=C1)I)C)C(=O)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(=O)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=C(C=C1)I)C)C(=O)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5C(=O)C)C)C

> <PUBCHEM_CACTVS_TPSA>
43.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
574.194

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  23  5
24  2  5
27  28  8
27  29  8
28  30  8
29  31  8
30  34  8
31  34  8
5  17  5
6  35  6
7  36  5
8  37  6
9  20  5

$$$$
128172
  -OEChem-03101714252D

 59 62  0     1  0  0  0  0  0999 V2000
    8.5179    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4586   -1.6827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.5493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.9507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -0.4507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750    0.8540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2868   -0.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.0493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4586    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.0064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1642    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9586   -0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    0.9502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404   -0.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -3.1399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0413    0.2614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3510    0.6599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -3.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -3.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -2.6264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2921    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7709    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0364    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
 24  2  1  1  0  0  0
  2 59  1  0  0  0  0
  3 26  3  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 27  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 28  1  1  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 29  1  6  0  0  0
  8 12  1  0  0  0  0
  8 20  1  1  0  0  0
  8 30  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  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 21  1  6  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 18  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 24  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 24  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
128172

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
688

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAHgAACAAADxShgAICAAAAAgCYBqBSAAAAAAAgAAAACAEAAAgAkBIAAQAAQAAEwAAIAAuIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H33NO2/c1-14(25)21-15(8-11-24)12-20-18-5-4-16-13-17(26)6-9-22(16,2)19(18)7-10-23(20,21)3/h4,15,17-21,26H,5-10,12-13H2,1-3H3/t15-,17+,18-,19+,20+,21+,22+,23+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GMWISVUOUTUEHN-WISGCMSASA-N

> <PUBCHEM_XLOGP3>
3.8

> <PUBCHEM_EXACT_MASS>
355.251

> <PUBCHEM_MOLECULAR_FORMULA>
C23H33NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
355.522

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1C(CC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)CC#N

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

> <PUBCHEM_CACTVS_TPSA>
61.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
355.251

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  21  6
24  2  5
4  15  5
5  27  6
6  28  5
7  29  6
8  20  5
9  19  5

$$$$
111224
  -OEChem-03101714252D

 56 60  0     1  0  0  0  0  0999 V2000
    5.2020   -2.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -2.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4962    2.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -1.7777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2022   -0.7777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0682   -0.2777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9343   -0.7777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0682   -2.2777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8443   -0.2708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9343   -1.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8523    0.7708    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0522    0.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -2.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -0.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9502    1.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8403    1.0806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8274   -0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -1.7985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4022   -0.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4418    0.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600    1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1583    2.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1384    2.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8011    0.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6671   -1.2083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4934   -3.0137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -1.1170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1463   -2.3603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5449   -1.6700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8342    1.3442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4431    0.6483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9147   -2.7914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7129   -2.7821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7129    0.2268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9147    0.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3475    1.7676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5493    1.7645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4063    1.5233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5720   -1.1608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3624   -0.9092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8222    0.2223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.8423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5822    0.2223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4058   -2.4185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1932   -0.1732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7914   -0.8629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8994   -0.1806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9058    0.6489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4800    1.7660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    2.3907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2400    1.7755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2616    1.6197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7460    2.3505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0152    2.8350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  1  0  0  0
  1  8  1  0  0  0  0
 19  2  1  1  0  0  0
  2 53  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  1  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 25  1  6  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  1  0  0  0
  8 10  1  0  0  0  0
  8 27  1  6  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 28  1  6  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 16  1  0  0  0  0
 11 22  1  1  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 19  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 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 21  1  0  0  0  0
 16 23  1  1  0  0  0
 16 39  1  0  0  0  0
 17 21  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 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 24  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
111224

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
588

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAEgAAAYAAAAAwYMAABIAAAGDAAAAAGgAACAAAD1SggAICAAAABgAIAIAQAAAAAAAAAAAAAAEAAAAAEBIAAAACQAAFAAAAAAHI6PyPgAAAAAAAAADAAAYQADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H32O3/c1-12(22)15-4-5-16-14-10-18-21(24-18)11-13(23)6-9-20(21,3)17(14)7-8-19(15,16)2/h13-18,23H,4-11H2,1-3H3/t13-,14-,15+,16-,17-,18+,19+,20+,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QLULPRPVLIPVFS-HUPPADNKSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
332.235

> <PUBCHEM_MOLECULAR_FORMULA>
C21H32O3

> <PUBCHEM_MOLECULAR_WEIGHT>
332.484

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CC4C5(C3(CCC(C5)O)C)O4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]4[C@]5([C@@]3(CC[C@@H](C5)O)C)O4)C

> <PUBCHEM_CACTVS_TPSA>
49.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
332.235

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
4  1  5
11  22  5
16  23  5
19  2  5
5  18  5
6  25  6
7  26  5
8  27  6
9  28  6

$$$$
105074
  -OEChem-03101714252D

 59 62  0     1  0  0  0  0  0999 V2000
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    4.2663   -2.3456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2484    2.7063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -1.3389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989   -2.7063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9056   -0.9781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594    0.7068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6594   -0.2932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7934   -0.7932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9273   -0.2932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0173   -0.8001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7934    1.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6056    1.0115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9273    0.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6056   -0.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1892    0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8094   -1.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0093   -1.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594    1.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0905   -0.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9114   -2.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0250    0.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0739   -2.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1426   -0.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    1.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343   -1.8489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8948    2.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7493   -1.1385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5328   -1.2126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6635    0.1318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1919    1.6817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3948    1.6817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1682    1.4508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7153    1.2894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3168    0.5991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3546   -1.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1430   -0.9072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6501   -0.2080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6501    0.6215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0275   -2.4151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4186   -1.7192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2794    1.7068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594    2.3268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0394    1.7068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4987    0.2307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7006    0.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9138   -2.9825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6450    0.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0298    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4051    0.2047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6766   -2.8674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4748   -2.8643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9381   -0.1787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310   -0.8653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5991   -1.5358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0226    1.5616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5015    2.2961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7669    2.7749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
 26  2  1  1  0  0  0
  3 25  2  0  0  0  0
  4 59  1  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 19  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 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  6  0  0  0
 11 18  1  0  0  0  0
 11 20  1  0  0  0  0
 11 22  1  1  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 16  1  0  0  0  0
 13 25  1  1  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 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 21  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 21  2  0  0  0  0
 18 23  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 24  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
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 26  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 26  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 27  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
M  END
> <PUBCHEM_COMPOUND_CID>
105074

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
766

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OABAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAICIAqBSADAAAAAgAAAACAEAAAgAABIAAQAAAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/t15-,16-,17+,18-,19-,20-,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DIJBBUIOWGGQOP-QGVNFLHTSA-N

> <PUBCHEM_XLOGP3>
3.8

> <PUBCHEM_EXACT_MASS>
396.197

> <PUBCHEM_MOLECULAR_FORMULA>
C21H32O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
396.542

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

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

> <PUBCHEM_CACTVS_TPSA>
89

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
396.197

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  30  6
11  22  5
13  25  5
26  2  5
7  19  5
8  28  6
9  29  5

$$$$
102250
  -OEChem-03101714252D

 61 64  0     1  0  0  0  0  0999 V2000
    8.5677    1.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2781    1.4172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.9555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7289    2.6383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.0968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -0.9032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -1.4032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -0.9032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750    0.4016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2868   -1.4100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    0.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    0.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -0.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -2.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -2.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8697    0.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -1.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.4588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4561   -0.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7773    2.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0353    3.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -1.7484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.8225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -0.4782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.0718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.0718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    0.6794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.0108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.7748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.8179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.0116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -3.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -2.3292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.0968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.7168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.0968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -0.3793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -0.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -3.5924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -0.4148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.2099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -0.4053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -3.4773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -3.4742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.7886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.4753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.0788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9539   -0.6692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8197   -0.8079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9583    0.0579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4510    3.4614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5753    3.4170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6196    2.5413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
  1 26  1  0  0  0  0
  2 21  2  0  0  0  0
 24  3  1  1  0  0  0
  3 58  1  0  0  0  0
  4 26  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 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 28  1  6  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 29  1  1  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  6  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  1  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  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 19  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 24  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 27  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102250

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
697

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAAD1SggAICCAAABgCIAqDSCAIAAAAgAAAACAFAAAgAEBIAAQQCQAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAYAADAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H34O4/c1-14(24)23(27-15(2)25)12-9-20-18-6-5-16-13-17(26)7-10-21(16,3)19(18)8-11-22(20,23)4/h5,17-20,26H,6-13H2,1-4H3/t17-,18+,19-,20-,21-,22-,23-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KRBMZSYRIJAAMS-KIYFCUGLSA-N

> <PUBCHEM_XLOGP3>
3.7

> <PUBCHEM_EXACT_MASS>
374.246

> <PUBCHEM_MOLECULAR_FORMULA>
C23H34O4

> <PUBCHEM_MOLECULAR_WEIGHT>
374.521

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1(CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)OC(=O)C

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

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
374.246

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  1  6
10  20  5
24  3  5
5  16  5
6  28  6
7  29  5
8  30  6

$$$$
99475
  -OEChem-03101714252D

 53 56  0     1  0  0  0  0  0999 V2000
    2.5357   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.5493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750    0.8540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2868   -0.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628   -0.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.0064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1642    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    0.9502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6193   -2.2960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -3.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -3.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -3.1399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -2.6264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2921    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7709    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0364    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
  1 53  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  1  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  6  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 25  1  6  0  0  0
  6 12  1  0  0  0  0
  6 18  1  1  0  0  0
  6 26  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  1  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 16  2  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 19  1  0  0  0  0
 14 21  2  0  0  0  0
 15 20  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 21  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 23  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 22  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
99475

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
601

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAAgIEBIAAQAAQAAEwAAIgAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(3S,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4-5,15,17-19,23H,6-12H2,1-3H3/t15-,17+,18-,19-,20-,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QTVNPWWLYMFLEI-UIALTGQGSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
314.225

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30O2

> <PUBCHEM_MOLECULAR_WEIGHT>
314.469

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.225

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  5
3  13  5
4  24  6
5  25  6
6  18  5
7  17  5

$$$$
92871
  -OEChem-03101714252D

 53 56  0     1  0  0  0  0  0999 V2000
    2.5357   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.4507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0628   -0.9507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288   -0.4507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.5493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2868   -0.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.0064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1857    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -3.1399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0786    0.0493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -3.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -3.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -2.6264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2921    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7709    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0364    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 21  1  1  1  0  0  0
  1 50  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 24  1  6  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 25  1  1  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 26  1  6  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  1  0  0  0
  7 11  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 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 15  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 15  2  0  0  0  0
 11 19  1  0  0  0  0
 12 18  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 20  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 18  2  0  0  0  0
 14 22  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 21  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92871

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
601

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAQAAAAAwYIAAAAAAAECAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAEBIAAQAAQAAEwAAIAYOIyPCPgAAAAAAAAADAAAQAACAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,6,15-16,18-19,23H,5,7-12H2,1-3H3/t15-,16-,18-,19-,20-,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YLFRRPUBVUAHSR-RRPFGEQOSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
314.225

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30O2

> <PUBCHEM_MOLECULAR_WEIGHT>
314.469

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.225

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
21  1  5
3  24  6
4  25  5
5  26  6
6  16  5
7  17  5

$$$$
92855
  -OEChem-03101714252D

 58 61  0     1  0  0  0  0  0999 V2000
    3.7320   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7142    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -0.9997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.4507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2591   -0.9507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1251   -0.4507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1251    0.5493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4831   -0.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2591    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2752   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0713   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0713    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3771   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6550    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -2.0064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3820    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292   -0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9985   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2151   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1810    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7825    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6576    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8606    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4932   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8843   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6087   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9644    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3795   -3.1399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7451    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5051    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1423   -3.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9406   -3.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2750    0.0493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0648   -1.6933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4884    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9672    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2327    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -1.9582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -2.8043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -3.0345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
  1 25  1  0  0  0  0
  2 23  2  0  0  0  0
  3 25  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 27  1  6  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 28  1  1  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 29  1  6  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  1  0  0  0
  8 12  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 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 16  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 16  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 21  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 20  2  0  0  0  0
 15 23  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 22  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  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
 23 24  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 26  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92855

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
702

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAQAAAAAwYIAAAAAAAECAAAAAGgAAAAAADxSggAICCAAABACIAqDSCAAAAAAgAAAACAEAAEgAABIAAQACAAAEwAAIAYOIyPCPgAAAAAAAAADAAAQAACAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H32O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,7,17-18,20-21H,6,8-13H2,1-4H3/t17-,18-,20-,21-,22-,23+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MZWRIOUCMXPLKV-RFOVXIPZSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
356.235

> <PUBCHEM_MOLECULAR_FORMULA>
C23H32O3

> <PUBCHEM_MOLECULAR_WEIGHT>
356.506

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C

> <PUBCHEM_CACTVS_TPSA>
43.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
356.235

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  5
4  27  6
5  28  5
6  29  6
7  17  5
8  18  5

$$$$
91451
  -OEChem-03101714252D

 56 59  0     1  0  0  0  0  0999 V2000
    8.5677    1.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5823    2.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.6062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -0.3938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.8938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -0.3938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2868   -0.9007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750    0.9109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0628    1.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    0.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    0.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6851    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.9495    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5979    1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -1.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.3131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329    0.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.5811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.5811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.1888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.4985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.2655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.0078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.3086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.5209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.5157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.8198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.6062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.2262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.6062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    0.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.1455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -3.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.0945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.7193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    0.1041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -2.9680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -2.9649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.2792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -0.9659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -2.5695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9833    2.3225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3448    0.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1639    0.8358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8511    1.6549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
  1 52  1  0  0  0  0
  2 20  2  0  0  0  0
 23  3  1  1  0  0  0
  3 56  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 26  1  1  0  0  0
  7  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 17  1  0  0  0  0
  8 19  1  1  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 18  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 18  2  0  0  0  0
 15 21  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 22  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
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91451

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
596

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAAD1SggAICAAAAAgCIAqBSAAIAAAAgAAAACAFAAAgAEBIAAQAAQAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAYAADAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23-24H,5-12H2,1-3H3/t15-,16+,17-,18-,19-,20-,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JERGUCIJOXJXHF-TVWVXWENSA-N

> <PUBCHEM_XLOGP3>
3.1

> <PUBCHEM_EXACT_MASS>
332.235

> <PUBCHEM_MOLECULAR_FORMULA>
C21H32O3

> <PUBCHEM_MOLECULAR_WEIGHT>
332.484

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1(CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O

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

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
332.235

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  1  6
23  3  5
4  16  5
5  25  6
6  26  5
7  27  6
8  19  5

$$$$
15686
  -OEChem-03101714252D

 60 63  0     1  0  0  0  0  0999 V2000
    3.7320   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7142    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -0.9997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    0.5493    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1251   -0.4507    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2591   -0.9507    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3931   -0.4507    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4831   -0.9575    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2591    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0713    0.8540    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3931    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0713   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6550    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2752   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3771   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3820    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -2.0064    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.3605    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1907   -1.0672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7984   -1.2565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9300   -0.1407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6576    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8606    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6339    1.2934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1810    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7825    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6087   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158   -0.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158    0.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4932   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8843   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7451    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5051    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9644    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3795   -3.1399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1423   -3.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9406   -3.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0648   -1.6933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4884    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9672    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2327    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -1.9582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -2.8043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -3.0345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 25  1  0  0  0  0
  2 22  2  0  0  0  0
  3 25  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 29  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 18  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 21  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 23  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 23  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 24  1  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 26  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15686

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
650

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAqDSCAAAAAAgAAAACAEAAAgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(17-ethanoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) ethanoate

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H34O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,17-21H,6-13H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
CRRKVZVYZQXICQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.8

> <PUBCHEM_EXACT_MASS>
358.251

> <PUBCHEM_MOLECULAR_FORMULA>
C23H34O3

> <PUBCHEM_MOLECULAR_WEIGHT>
358.522

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

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

> <PUBCHEM_CACTVS_TPSA>
43.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.251

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  3
10  22  3
4  16  3
5  12  3
6  14  3
7  11  3
8  19  3

$$$$
15032
  -OEChem-03101714252D

 56 59  0     1  0  0  0  0  0999 V2000
    8.5179    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4586    0.0493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.5493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.9507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -0.4507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2868   -0.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750    0.8540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.0493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0789   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.0064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4586    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    0.9502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404   -0.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -3.1399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -3.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -3.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -2.6264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2921    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7709    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0364    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
 23  2  1  1  0  0  0
  2 56  1  0  0  0  0
  3 24  3  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 26  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 27  1  1  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  6  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  1  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 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 24  1  6  0  0  0
 13 36  1  0  0  0  0
 14 18  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  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 22  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
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 23  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15032

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
673

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAHgAACAAADxShgAICAAAAAgCYBqBSAAAAAAAgAAAACAEAAAgAkBIAAQAAQAAEwAAIAAuIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13S,14S,16R,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-16-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13S,14S,16R,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-16-carbonitrile

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13S,14S,16R,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-16-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13S,14S,16R,17S)-17-ethanoyl-10,13-dimethyl-3-oxidanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-16-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13S,14S,16R,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-16-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H31NO2/c1-13(24)20-14(12-23)10-19-17-5-4-15-11-16(25)6-8-21(15,2)18(17)7-9-22(19,20)3/h4,14,16-20,25H,5-11H2,1-3H3/t14-,16-,17+,18-,19-,20-,21-,22-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VSBHRRMYCDQLJF-ZDNYCOCVSA-N

> <PUBCHEM_XLOGP3>
3.4

> <PUBCHEM_EXACT_MASS>
341.235

> <PUBCHEM_MOLECULAR_FORMULA>
C22H31NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
341.495

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1C(CC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C#N

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

> <PUBCHEM_CACTVS_TPSA>
61.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
341.235

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  24  6
23  2  5
4  16  5
5  26  6
6  27  5
7  28  6
8  19  5
9  21  5

$$$$
8955
  -OEChem-03101714252D

 55 58  0     1  0  0  0  0  0999 V2000
    2.5357   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.5493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.9507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -0.4507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2868   -0.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    0.8540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.0064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1642    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    0.9502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -3.1399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -3.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -3.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -2.6264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2921    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7709    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0364    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
  1 55  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  1  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  6  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  1  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  1  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 22  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 22  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 23  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8955

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
550

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAAgAEBIAAQAAQAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ORNBQBCIOKFOEO-QGVNFLHTSA-N

> <PUBCHEM_XLOGP3>
4.2

> <PUBCHEM_EXACT_MASS>
316.24

> <PUBCHEM_MOLECULAR_FORMULA>
C21H32O2

> <PUBCHEM_MOLECULAR_WEIGHT>
316.485

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
316.24

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  5
3  15  5
4  24  6
5  25  5
6  26  6
7  18  5
9  21  5

$$$$
1027
  -OEChem-03101714252D

 55 58  0     1  0  0  0  0  0999 V2000
    2.5357   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.5493    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9288   -0.4507    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628   -0.9507    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1968   -0.4507    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2868   -0.9575    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    0.8540    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1968    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.0064    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1642    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9944   -1.0672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6021   -1.2565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7337   -0.1407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    0.9502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -3.1399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -3.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -3.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -2.6264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2921    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7709    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0364    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 55  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 22  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 22  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 23  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1027

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
550

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAAgAEBIAAQAAQAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone

> <PUBCHEM_IUPAC_NAME>
1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
ORNBQBCIOKFOEO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.2

> <PUBCHEM_EXACT_MASS>
316.24

> <PUBCHEM_MOLECULAR_FORMULA>
C21H32O2

> <PUBCHEM_MOLECULAR_WEIGHT>
316.485

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
316.24

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  3
3  15  3
4  11  3
5  13  3
6  10  3
7  18  3
9  21  3

$$$$
