444865
  -OEChem-02232017383D

 38 41  0     1  0  0  0  0  0999 V2000
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   -2.0015    0.6835   -0.4208 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9934   -1.7709   -0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9401    1.8027    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0659   -0.3030   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5137    0.7599   -0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3316    1.1855   -0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4602   -1.7928   -0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2459   -0.4391   -0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4282   -0.6951    1.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1341    1.9899   -0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6672   -0.3823   -0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2950    0.8822   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5201    2.0482    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5021   -1.5247   -0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6924    0.9689    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8899   -1.4228   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4850   -0.1758    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2495   -1.7185   -1.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4171   -2.7183   -0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8250    2.7146   -0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB03515

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CCC1=C2C=CC2=C1C=CC(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H18O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16,19H,6-9H2,1H3/t16-,18-/m0/s1

> <INCHI_KEY>
PDRGHUMCVRDZLQ-WMZOPIPTSA-N

> <FORMULA>
C18H18O2

> <MOLECULAR_WEIGHT>
266.3343

> <EXACT_MASS>
266.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0016611049445623585

> <JCHEM_AVERAGE_POLARIZABILITY>
30.102782243770612

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aS,11aS)-7-hydroxy-11a-methyl-1H,2H,3H,3aH,10H,11H,11aH-cyclopenta[a]phenanthren-1-one

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
4.299056170666667

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.778880920471414

> <JCHEM_PKA_STRONGEST_BASIC>
-5.497017869942498

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
79.03559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-vinyl-phenol

> <JCHEM_VEBER_RULE>
1

$$$$