440623
  -OEChem-12212314333D

 43 46  0     1  0  0  0  0  0999 V2000
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    4.5960   -2.1583   -0.1550 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6206    0.3645    0.3909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2672    0.6494   -0.3125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8307   -0.6500    0.2999 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8032    0.8531    0.0735 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0266   -0.3274   -0.5207 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0846   -1.8231   -0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3057    1.7084    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643   -1.7024   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2297    2.1729   -0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2825   -0.4703   -0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6317    0.9989   -0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8124   -0.7377    1.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5165   -0.1510   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871    2.3663    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0525    1.1327    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4031   -1.2406   -0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4327    1.2848    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7731   -1.0740   -0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2878    0.1876    0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2967    0.5636   -1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7083    0.8578    1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0633   -0.2764   -1.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2873   -1.8666   -1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4425   -2.7751    0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1986    2.6187   -0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2514    1.9946    1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299   -1.8984    0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0906   -2.5076   -0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8436    3.0238   -0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2197    2.1747   -1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9354    1.1724   -1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4212    1.2973    0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8013   -0.7177    2.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3778    0.0728    2.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2805   -1.6729    2.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1331    2.6638    1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6581    3.1901   -0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0411   -2.2398   -0.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8335    2.2748    0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5069   -1.8617    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7927    1.3066    0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 20  1  0  0  0  0
  2 42  1  0  0  0  0
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  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
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  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
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 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00248

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C(O)=C3

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1

> <INCHI_KEY>
SWINWPBPEKHUOD-JPVZDGGYSA-N

> <FORMULA>
C18H22O3

> <MOLECULAR_WEIGHT>
286.3655

> <EXACT_MASS>
286.15689457

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.1373892198258156e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
32.22220339716252

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
4.005463712333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.072549522706437

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.670288349109967

> <JCHEM_PKA_STRONGEST_BASIC>
-6.253118360545745

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
81.0633

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxyestrone

> <JCHEM_VEBER_RULE>
0

$$$$