21122975
  -OEChem-10261720053D

 43 46  0     1  0  0  0  0  0999 V2000
   -5.0949    1.0986    0.3140 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2431   -2.9931    0.4350 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7221    0.5783   -0.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0816   -0.6297    0.2470 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7754    0.6492   -0.2663 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6030   -0.6499   -0.1368 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0996    0.5584    0.5554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1577    1.8377    0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030   -1.7588   -0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6329    1.8939    0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1013   -1.9347    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2020    0.2880    0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3967   -1.2182    0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5993    0.5609    0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7601    0.8620   -1.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5361   -1.9505   -0.2348 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2706   -0.6370   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603    1.7362    0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6558   -0.6076   -0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7361    1.7434    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3832    0.5731   -0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1237   -0.6360    1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5036   -0.5633   -1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194    0.4110    1.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3667    1.7715    1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6120    2.7780    0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8037   -2.6984    0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9155   -1.9517   -1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185    2.1999   -0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471    2.6938    0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4206   -2.8217   -0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0944   -2.0314    1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6842   -1.5049    1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1485   -1.5401   -0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7505    0.9778   -2.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2381    0.0390   -2.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3197    1.7686   -2.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5237   -2.1875   -1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989    2.6722    0.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1671   -1.5223   -0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7742   -3.8264    0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2942    2.6694    0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0030   -0.3201   -0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 16  1  0  0  0  0
  2 41  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 15  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 14  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
 12 13  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01661

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@]12CC[C@H]3[C@@H](C[C@H](O)C4=C3C=CC(O)=C4)[C@@H]1CCC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15-16,19-20H,4-7,9H2,1H3/t12-,13-,15+,16+,18+/m1/s1

> <INCHI_KEY>
HTORTGVWUGQTHQ-WUAUYOTNSA-N

> <FORMULA>
C18H22O3

> <MOLECULAR_WEIGHT>
286.371

> <EXACT_MASS>
286.156894568

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
32.069141546700735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
3.0782179670000014

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.579441554006664

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.622256563677448

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0575317375184197

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
80.59789999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.58e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$