93057
  -OEChem-06061811503D

 51 54  0     1  0  0  0  0  0999 V2000
    5.4580    0.1530   -0.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0724   -0.5544    1.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0109   -0.1989   -0.3043 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0483    0.8962    0.2137 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1986   -0.0383    0.7027 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2159    1.0700   -0.6429 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9587    2.1028    0.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2907    1.5033    0.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392   -1.5301   -0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9557   -0.2790   -0.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0613   -1.4599   -1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009    0.0754   -1.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0832    2.2107   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0010   -0.7302    2.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4982   -0.5809    0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2939   -0.3734   -0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4942    2.1443   -0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1118    0.8210   -0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1076   -1.6485   -0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5643   -2.0651   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3474    0.7678    0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0846   -1.7615    0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9407   -0.5240    0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6987    0.6053    1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0568    1.3577   -1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5524    2.8093    1.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1058    2.6488   -0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1034    1.9810    0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4498    1.7604    1.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572   -1.7919    0.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8445   -2.3581   -0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5635   -2.4216   -0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776   -1.3885   -2.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1320    0.9678   -1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0839   -0.7618   -2.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6795    0.2261   -2.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6331    3.1783   -0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1247    2.1596    1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9017   -0.6392    2.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1814   -0.2761    2.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7751   -1.7968    1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4747    2.2532   -1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0792    2.9836   -0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6662   -1.6460   -1.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4973   -2.5530   -0.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2939   -2.6442    0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638   -2.3626   -0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6032   -2.3240   -0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9408    1.6605    0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5543   -1.8969    1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7389   -2.6255    0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 23  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  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 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 32  1  0  0  0  0
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 17 42  1  0  0  0  0
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 21 23  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13857

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JWAHBTQSSMYISL-MHTWAQMVSA-N/SDF?record_type=3d

> <SMILES>
[H][C@@]12CC[C@](C)(C(C)=O)[C@@]1(C)CCC1=C3CCC(=O)C=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O2/c1-13(22)20(2)11-9-19-18-6-4-14-12-15(23)5-7-16(14)17(18)8-10-21(19,20)3/h12,18-19H,4-11H2,1-3H3/t18-,19+,20-,21+/m1/s1

> <INCHI_KEY>
JWAHBTQSSMYISL-MHTWAQMVSA-N

> <FORMULA>
C21H28O2

> <MOLECULAR_WEIGHT>
312.4458

> <EXACT_MASS>
312.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.71213327019581

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,3bS,11aS)-1-acetyl-1,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
3.955334276666666

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.338436751413933

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.420199045756856

> <JCHEM_PKA_STRONGEST_BASIC>
-4.720548992456262

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
93.31459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
demegestone

> <JCHEM_VEBER_RULE>
1

$$$$