4214788
  -OEChem-03111916513D

 41 44  0     1  0  0  0  0  0999 V2000
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    6.0698    0.1576    0.2092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4365   -0.8870   -0.3760 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8208    0.5313   -0.4863 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8785   -0.5830    0.0983 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5547    1.3920    0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6707   -1.7126    0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6879    0.5290    1.1283 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3144    0.6084   -0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4255   -1.6131   -1.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1777   -1.8147    0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4791   -0.4887    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3047    1.8281   -0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9039   -0.3618    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4951    0.8887   -0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6865    1.9683   -0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7805   -1.4210    0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8905    1.0477   -0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1664   -1.2498    0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7211   -0.0144    0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724    0.9388   -1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3900   -1.4542    0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8953    1.6999    1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9320    2.3148    0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0963   -2.7212    0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760   -1.2690    1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3939    0.1134    2.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4090   -1.7693   -2.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9090   -2.5928   -1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9545   -1.0460   -2.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0073   -2.5072   -0.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2914   -2.2498    1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2743    0.7237   -1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1539    1.6347    0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1249    2.9336   -0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -2.4114    0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3404    2.0105   -0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7972   -2.0938    0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4876   -0.6824    0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 35  1  0  0  0  0
  2  9  1  0  0  0  0
  2 36  1  0  0  0  0
  3 21  1  0  0  0  0
  3 41  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
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  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
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  9 28  1  0  0  0  0
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 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02285

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC12CCC3=C(C=CC4=C3C=CC(O)=C4)C1CC(O)C2O

> <INCHI_IDENTIFIER>
InChI=1S/C18H20O3/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/h2-5,8,15-17,19-21H,6-7,9H2,1H3

> <INCHI_KEY>
SFJKPKXFYJSMQA-UHFFFAOYSA-N

> <FORMULA>
C18H20O3

> <MOLECULAR_WEIGHT>
284.355

> <EXACT_MASS>
284.141244504

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
31.828403568879796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
2.6606248580000003

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.61247167100866

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.7851184518769

> <JCHEM_PKA_STRONGEST_BASIC>
-3.161608303484599

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
81.21940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.09e-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

$$$$