9818024
  -OEChem-09151812583D

 52 55  0     1  0  0  0  0  0999 V2000
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    0.4128   -3.0619    0.4312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9199    0.0868   -0.2601 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0496   -0.5705   -0.4012 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7903    0.7099    0.0287 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6211   -0.6581    0.1612 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1881    0.5911   -0.3010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6616    0.5759    0.2730 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0266    1.9114   -0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5682    1.9259   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1556    0.4506   -0.6370 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0514   -1.6801   -0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0840   -1.9465   -0.3091 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4228   -1.0427   -0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935   -0.8124    0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5046    1.6194   -0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9583    0.8725    1.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5739   -1.9137   -0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6848    0.9358    1.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7927   -0.9147    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0107    1.5285   -0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5299    0.1244   -0.5669 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9511   -0.5560   -1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6828   -0.6776    1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724    0.5038   -1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0300    1.8778   -1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5184    2.8504   -0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606    2.1819    1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0524    2.7441   -0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0970    0.6265   -1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8913   -2.5668   -0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9899   -1.9915    0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1432   -2.1395   -1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1075   -1.1974    0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8902   -1.5015   -1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3273    1.4918   -1.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1820    2.6379   -0.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4648    1.8161    1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032    0.8836    2.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5563    0.0692    2.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0864   -2.8647   -0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3794    1.9726    1.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6850    0.8371    2.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0222    0.2881    2.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1608   -1.9130    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0568   -0.7945    1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2577    1.8231    0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5321    2.2498   -0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4165   -0.1001   -1.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0206    0.9814   -0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277   -2.9051    1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 50  1  0  0  0  0
  2 13  1  0  0  0  0
  2 51  1  0  0  0  0
  3 22  1  0  0  0  0
  3 52  1  0  0  0  0
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  4  6  1  0  0  0  0
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  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
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M  END
> <DATABASE_ID>
DB06257

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](O)C=C2C[C@@H](O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h10,12-17,20-22H,3-9H2,1-2H3/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1

> <INCHI_KEY>
OEVZKEVBDIDVOI-YSZCXEEOSA-N

> <FORMULA>
C19H30O3

> <MOLECULAR_WEIGHT>
306.446

> <EXACT_MASS>
306.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
35.67189030761966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,3bR,4R,7S,9aR,9bS,11aS)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,4,7-triol

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
1.6453200126666667

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.197076551682592

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.20423342151933

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5535151804603536

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
86.91969999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3aS,3bR,4R,7S,9aR,9bS,11aS)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthrene-1,4,7-triol

> <JCHEM_VEBER_RULE>
0

$$$$