247021
  -OEChem-10261720103D

 50 53  0     1  0  0  0  0  0999 V2000
    2.7841    2.7992    0.5577 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9834   -1.4433    0.4187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6967    0.3495    0.9889 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9071    0.5347    0.2570 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6167   -0.8120    0.0102 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5219    0.5955   -0.4052 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3665   -0.5465    0.1869 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8332   -0.5512   -0.3949 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7773   -1.9181    0.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3386   -1.9297    0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9725    1.5691   -0.1227 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9539   -0.5222    0.7227 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1562    1.9545   -0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3068    0.9161    0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4205    0.8630   -0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8537   -1.1528   -1.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5459    1.9878   -0.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6928   -1.5341    0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8677   -1.0035   -1.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1906   -1.3609    0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6526    1.1408    0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5933    0.0639    0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7287    0.6491    1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347    0.4519   -1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4613   -0.3218    1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7365   -1.7702    1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2387   -2.9000    0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3522   -2.2962   -0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2271   -2.6675    0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9664    1.7760   -1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8160   -0.5345    1.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    2.7516   -0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258    2.1769    0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0066    0.9101   -0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8038    1.4516    1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4806   -0.4100   -1.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3620   -2.1192   -1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258   -1.2235   -2.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4603    1.9145   -1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9982    2.9658   -0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4725   -1.3854    1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4315   -2.5742    0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1686   -0.4378   -2.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6154   -2.0640   -1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8637   -0.8697   -2.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7226   -2.0129    0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5018   -1.6270   -0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0285    2.1570    0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7995    2.6220    1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6687   -2.3275    0.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 49  1  0  0  0  0
  2 12  1  0  0  0  0
  2 50  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 11  1  0  0  0  0
  4 23  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 13 17  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  2  0  0  0  0
 16 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 20  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 22  1  0  0  0  0
 20 46  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01764

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@]([H])(O)[C@@]2([H])[C@]3([H])C([H])([H])C([H])([H])C4=C([H])C(=O)C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)16(22)10-15(21)17(13)19/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14+,15+,16+,17-,18+,19-/m1/s1

> <INCHI_KEY>
KYGUQDTWUBBBSD-MJVYMRHDSA-N

> <FORMULA>
C19H28O3

> <MOLECULAR_WEIGHT>
304.43

> <EXACT_MASS>
304.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
34.78821955955151

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
1.9838644946666668

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.146397301305274

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.409783204057739

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8708325752174924

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
85.97869999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15α-hydroxytestosterone

> <JCHEM_VEBER_RULE>
0

$$$$