53255472
  -OEChem-10261720103D

 50 53  0     1  0  0  0  0  0999 V2000
   -2.9554    2.1863    0.9261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9767   -1.4365   -0.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7433    0.1560   -0.9389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8816    0.5195   -0.4950 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6162   -0.7622   -0.0416 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5144    0.6821    0.1813 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3758   -0.5521   -0.1730 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8244   -0.4598    0.4456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7678   -1.9675   -0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3481   -1.8951    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9407    1.6207   -0.3758 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9267   -0.5901   -0.8354 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1822    1.9727   -0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2747    0.9044   -0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    0.9139    0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9022   -0.8584    1.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5511    2.1163    0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6980   -1.5837   -0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8098   -0.6386    1.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1908   -1.3879    0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6794    1.0968   -0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6202   -0.0368   -0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6858    0.4233   -1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6507    0.7381    1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5049   -0.5223   -1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2462   -2.9062   -0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6894   -2.0041   -1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2261   -2.7282   -0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4009   -2.0718    1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7551    2.4289   -1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7519   -0.8002   -1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2903    1.9813   -1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4250    2.8460   -0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7151    1.2757   -1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0148    1.0619    0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3636   -1.8235    1.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9989   -0.7756    2.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5956   -0.0871    1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298    2.2473    1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0200    3.0367    0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5133   -1.6266   -1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4167   -2.5646    0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951   -0.4388    2.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1034    0.0383    2.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5370   -1.6601    2.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -2.1574   -0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4664   -1.4723    1.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0685    2.0843   -0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6748    2.8399    0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7731   -1.1888   -0.9076 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
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 18 20  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>
DBMET01765

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KYGUQDTWUBBBSD-XJBBOAPUSA-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-XJBBOAPUSA-N

> <FORMULA>
C19H28O3

> <MOLECULAR_WEIGHT>
304.43

> <EXACT_MASS>
304.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
34.70397413706636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$