Mrv1909 03232215012D          

 29 32  0  0  0  0            999 V2000
   -3.2372   -1.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9205    2.1380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2945    0.5323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9460   -0.5188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1991   -0.1685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2246   -0.2896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4777   -0.6398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0159   -1.3411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0982    0.7199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6175    1.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1292    0.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4078   -1.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9849   -0.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6230   -0.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3390   -1.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5247    0.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7629   -1.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4399   -1.2198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4501    1.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8761    0.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    1.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3700   -0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7869   -1.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2372    1.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6913    0.1568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2410   -1.1144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991   -0.9935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2295   -2.1380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3496    0.0138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 21  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 19  1  1  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 20  1  1  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  9 16  1  0  0  0  0
  9 21  1  1  0  0  0
 10 11  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 22  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  1  0  0  0
 21 24  1  0  0  0  0
  7 25  1  1  0  0  0
  6 26  1  6  0  0  0
  5 27  1  6  0  0  0
  8 28  1  6  0  0  0
 16 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03442

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H36O3/c1-13(23)19-18(24)11-17-15-6-5-14-12-20(2,25)9-10-21(14,3)16(15)7-8-22(17,19)4/h14-19,24-25H,5-12H2,1-4H3/t14-,15+,16-,17-,18?,19-,20+,21-,22-/m0/s1

> <INCHI_KEY>
MMNIOFJTYLWFQQ-NCVPJWPSSA-N

> <FORMULA>
C22H36O3

> <MOLECULAR_WEIGHT>
348.527

> <EXACT_MASS>
348.266445019

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.09129922890756004

> <JCHEM_AVERAGE_POLARIZABILITY>
41.633497342334586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(1R,3aS,3bR,5aS,7R,9aS,9bS,11aS)-2,7-dihydroxy-7,9a,11a-trimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]ethan-1-one

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
3.036703535333333

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.10247583703104

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.750678218564465

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0043768961905886

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
99.06039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1R,3aS,3bR,5aS,7R,9aS,9bS,11aS)-2,7-dihydroxy-7,9a,11a-trimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]ethanone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03442

> <NAME>
16-OH ganaxolone

$$$$