611697
  -OEChem-03111916473D

 43 46  0     1  0  0  0  0  0999 V2000
   -4.4589    0.8911   -1.9469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7841   -1.1324    0.0697 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0752   -0.1964   -0.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8057    0.7583    0.5502 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4795   -0.6300    0.6845 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2708    0.7053    0.6478 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3669   -0.3532   -0.2840 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7670   -1.7196   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3760    1.3250   -0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493   -1.7266    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3736    2.0706    0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8356   -0.3578    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8591    0.9739   -0.6810 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6492   -1.0357    2.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930   -0.3152   -0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8444    2.0265    0.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5744    0.8240    0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6581   -1.3781   -0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9801    0.8443    0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0542   -1.3408   -0.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7155   -0.2330   -0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1648    1.4096    1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0368    0.4225    1.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126   -0.1081   -1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9862   -1.5951   -1.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655   -2.7081    0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9108    0.8800   -1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2375    2.4086   -0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102   -2.0219    1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489   -2.5074   -0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1324    2.8534    0.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2873    2.3433   -0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4031    1.6924   -0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6840   -1.1390    2.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2406   -0.2952    2.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1781   -1.9916    2.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9232    2.0064    1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3288    2.9466    0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1828   -2.2533   -1.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9249    0.2961   -2.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4966    1.7168    0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6168   -2.1814   -1.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3629    0.6477    0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 40  1  0  0  0  0
  2 12  2  0  0  0  0
  3 21  1  0  0  0  0
  3 43  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 16  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
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 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
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 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02283

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC12CCC3C(CCC4=C3C=CC(O)=C4)C1CC(O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3

> <INCHI_KEY>
WPOCIZJTELRQMF-UHFFFAOYSA-N

> <FORMULA>
C18H22O3

> <MOLECULAR_WEIGHT>
286.371

> <EXACT_MASS>
286.156894568

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
32.256681082246075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-one

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
3.4379631133333346

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.382598462498432

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.32656801437019

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5064186208395793

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
80.57459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,7-dihydroxy-11a-methyl-2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-1-one

> <JCHEM_VEBER_RULE>
0

$$$$