9971251
  -OEChem-10261720053D

 43 46  0     1  0  0  0  0  0999 V2000
   -5.2062   -1.0265   -0.1972 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2276    1.8371    0.3771 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6364   -0.5208    0.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785    0.6732   -0.3250 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8773   -0.5444    0.3157 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6961    0.7156    0.0413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0128   -0.5603   -0.5422 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2769   -1.8040   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0862    1.8483    0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7499   -1.8530   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162    1.9540   -0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3048   -0.2077   -0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4877    1.2887   -0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8486   -0.6098    1.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4909   -0.5492   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4523    1.9939    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1718    0.6693   -0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -1.7329   -0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5632    0.6676    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307   -1.7191   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2882   -0.5198    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2319    0.5742   -1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5871    0.7265    1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107   -0.5162   -1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4975   -1.8411   -1.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7347   -2.7029    0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8847    2.7313   -0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9860    2.1428    1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5253   -2.0580    0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3773   -2.7152   -0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4940    2.8737   -0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0116    1.9371   -1.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7835    1.4793   -1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2293    1.6854    0.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8364   -0.6983    2.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3122    0.2669    2.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4152   -1.4807    2.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4410    2.3180    1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832    2.7528   -0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7789   -2.6910   -0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1867   -2.6519   -0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6178    2.5317    0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9242    0.3961    0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 19  1  0  0  0  0
  2 42  1  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
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
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 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01660

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(O)=C4O)[C@@H]1CCC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,19,21H,2-3,5,7-9H2,1H3/t11-,12-,14+,18+/m1/s1

> <INCHI_KEY>
XQZVQQZZOVBNLU-QDTBLXIISA-N

> <FORMULA>
C18H22O3

> <MOLECULAR_WEIGHT>
286.371

> <EXACT_MASS>
286.156894568

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
32.15606538653528

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aS,3bR,9bS,11aS)-6,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-one

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
4.005463712333334

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.069883454107824

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.694703500235281

> <JCHEM_PKA_STRONGEST_BASIC>
-6.2560023608068045

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
81.0633

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3aS,3bR,9bS,11aS)-6,7-dihydroxy-11a-methyl-2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-1-one

> <JCHEM_VEBER_RULE>
0

$$$$