91667979
  -OEChem-02252314423D

 49 52  0     1  0  0  0  0  0999 V2000
   -5.1828   -1.0491   -0.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5939    0.1445   -0.9655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9986    0.7341   -0.3561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7800   -0.5521   -0.0263 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6209    0.7760    0.3124 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2152   -0.4463   -0.1822 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6744   -0.4722    0.4170 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9892   -1.7434   -0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5580   -1.7840   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0927   -0.2464   -0.7728 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0025    1.8459   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1162    2.0825   -0.0067 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3589    1.2404   -0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3269    0.9047    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988    2.1046    0.6322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0571   -0.7717    1.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4959   -1.5538   -0.3437 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6743   -0.8122    1.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9978   -1.4358   -0.1373 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5762    1.0896   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4710   -0.0552   -0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8235    0.7649   -1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7469    0.7230    1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3297   -0.3090   -1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9286   -1.6785   -1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5016   -2.6865   -0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6016   -2.0676    1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0233   -2.5911   -0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9616   -0.3806   -1.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7872    2.7550   -0.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0053    2.1138    1.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2090    2.2089   -1.0932 H   2  0  0  0  0  0  0  0  0  0  0  0
   -0.4564    2.9401    0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0974    1.3731    0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7591    1.7405   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9975    3.0415    0.3552 H   2  0  0  0  0  0  0  0  0  0  0  0
    1.3979    2.1227    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6625    0.0298    1.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1417   -0.8345    2.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6038   -1.7087    1.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1828   -2.5609   -0.0437 H   2  0  0  0  0  0  0  0  0  0  0  0
    2.2952   -1.4742   -1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3697   -1.8485    2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9986   -0.1678    2.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6717   -0.6932    2.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2842   -1.6410    0.8989 H   2  0  0  0  0  0  0  0  0  0  0  0
    4.5066   -2.1616   -0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995    2.0806   -0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9736   -0.7288   -0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 49  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 21  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
M  ISO  4  32   3  36   3  41   3  46   3
M  END
> <DATABASE_ID>
DB14093

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C([3H])C([3H])C2=CC(=O)C([3H])C([3H])[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1/i3T,4T,7T,9T/t3?,4?,7?,9?,14-,15-,16-,17-,18-,19-

> <INCHI_KEY>
MUMGGOZAMZWBJJ-JQSYSRDDSA-N

> <FORMULA>
C19H28O2

> <MOLECULAR_WEIGHT>
296.463

> <EXACT_MASS>
296.241827085

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.1155444211014778

> <JCHEM_AVERAGE_POLARIZABILITY>
34.05357631034387

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,3bR,9aR,9bS,11aS)-1-hydroxy-9a,11a-dimethyl(4,5,8,9-3H4)-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
3.365423297666668

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.377705208106928

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.52379863216175

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839411233575452

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
84.4298

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3aS,3bR,9aR,9bS,11aS)-1-hydroxy-9a,11a-dimethyl(4,5,8,9-3H4)-1H,2H,3H,3aH,3bH,4H,5H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-one

> <JCHEM_VEBER_RULE>
1

$$$$