72810789
  -OEChem-03111916503D

 43 46  0     1  0  0  0  0  0999 V2000
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    6.0409    0.2207   -0.0339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4790   -0.0440   -0.8359 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8763   -0.7829    0.3815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9337    0.2273   -0.3689 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7416    1.2968   -1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4678   -0.0510    1.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8589    0.4200    1.1549 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3638   -0.8257    0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3520    0.4922    0.1214 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2164    1.1508   -1.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4236   -0.9134   -2.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    0.3935    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2937   -1.9911    0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7784   -2.1301    0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5318   -0.8408    0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6416    1.5633   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9354   -0.8863    0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0350    1.5067   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6822    0.2806    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2744   -1.8085    0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3572    1.0993   -0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9794    2.0235   -0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0981    1.7447   -2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8519    0.7928    1.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432   -0.7339    2.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6430   -0.1411    1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1286    1.1406    0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0739    0.5762   -2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2088    2.1519   -1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8963   -1.8893   -1.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955   -1.1109   -2.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9425   -0.4213   -2.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2647   -2.9129    0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6821   -0.6416   -0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0145   -2.8008   -0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1270   -2.6075    1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9270    1.8671    2.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1596    2.5359   -0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4414   -1.8457    0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6073    2.4244   -0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3185   -0.7078    0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 36  1  0  0  0  0
  2  9  1  0  0  0  0
  2 39  1  0  0  0  0
  3 21  1  0  0  0  0
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  4  7  1  0  0  0  0
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  6  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET02284

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC12CCC3C(=CCC4=C3C=CC(O)=C4)C1CC(O)C2O

> <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/h3-5,8,13,15-17,19-21H,2,6-7,9H2,1H3

> <INCHI_KEY>
FHRDICFBGRDNRR-UHFFFAOYSA-N

> <FORMULA>
C18H22O3

> <MOLECULAR_WEIGHT>
286.371

> <EXACT_MASS>
286.156894568

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
32.16580889504357

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11a-methyl-1H,2H,3H,3aH,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,2,7-triol

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
2.2650182400000003

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.613384131150841

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.414135207110881

> <JCHEM_PKA_STRONGEST_BASIC>
-3.161342525333142

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
82.11619999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.17e-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

$$$$