65545
  -OEChem-10261720103D

 50 53  0     1  0  0  0  0  0999 V2000
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    4.5207    1.7861    1.3798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2632    0.4502    1.6930 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796    0.5833    0.1023 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4204   -0.7636   -0.0192 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3452    0.5892   -0.6499 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5743   -0.5329   -0.0442 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9893   -0.5529   -0.7284 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5477   -1.8490    0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1464   -1.9063   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6963   -0.4138    0.7696 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7458    1.6164   -0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335    1.9707   -0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0513    1.0083    0.2863 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5488    0.8668   -0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7758   -1.1808   -1.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7332    1.9611   -1.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9664   -1.5863   -0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8976   -0.9361   -2.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5346   -1.1483    1.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6038    1.1871    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2408    0.1726    1.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438    0.7566    1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5386    0.3728   -1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7330   -0.2627    1.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4326   -1.6504    1.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0282   -2.8314    0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2252   -2.3167   -1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4426   -2.6246    0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103   -0.4100    1.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8115    1.7282   -1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5240    2.5988    0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2796    2.7114   -1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4017    2.3043    0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8337    1.0083   -0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4374   -0.4614   -1.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910   -2.1484   -1.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8942   -1.2884   -2.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6774    1.8135   -2.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1926    2.9460   -1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -2.5715    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8169   -1.7372   -0.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1694   -0.3422   -2.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6180   -1.9883   -2.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8651   -0.7982   -2.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7585   -1.0459    2.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2620   -1.8908    1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9581    2.2076    0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4562   -2.2028    0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3111    1.3431    1.7328 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 14  1  0  0  0  0
  2 50  1  0  0  0  0
  3 22  2  0  0  0  0
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  4  6  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET01766

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]O[C@@]1([H])[C@]([H])(O)C([H])([H])[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)15(13)10-16(21)17(19)22/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14+,15+,16-,17+,18+,19+/m1/s1

> <INCHI_KEY>
YMCWOAZGWMZGQT-FPNLOETNSA-N

> <FORMULA>
C19H28O3

> <MOLECULAR_WEIGHT>
304.43

> <EXACT_MASS>
304.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
34.827330117632236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,3aS,3bR,9aR,9bS,11aS)-1,2-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>
1.98

> <JCHEM_LOGP>
2.2905196906666667

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.159082590327401

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.623902911950669

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1565285722648966

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
85.79129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-hydroxytestosterone

> <JCHEM_VEBER_RULE>
0

$$$$