Mrv0541 02231220352D          
 
 25 28  0  0  1  0            999 V2000
   11.9042  -12.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9042  -13.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6187  -13.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3332  -13.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3332  -12.4814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6187  -12.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0476  -13.7189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7621  -13.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7621  -12.4814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0476  -12.0689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4767  -12.0689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4767  -11.2439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7621  -10.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0476  -11.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9055  -12.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9055  -11.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1910  -10.8315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0492  -12.8939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4930  -12.8939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7930  -11.6564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4930  -10.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1942  -10.0065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1646  -13.7337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3314  -11.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0581  -14.5678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 10 18  1  6  0  0  0
 11 19  1  6  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
  2 23  2  0  0  0  0
  5 24  1  1  0  0  0
  7 25  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET00392

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,12-14,16-17,21-22H,3-8,10H2,1-2H3/t12-,13-,14-,16+,17-,18+,19-/m0/s1

> <INCHI_KEY>
XSEGWEUVSZRCBC-ZVBLRVHNSA-N

> <FORMULA>
C19H28O3

> <MOLECULAR_WEIGHT>
304.4238

> <EXACT_MASS>
304.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.5298440192356e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
34.71081925701361

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.134612230666667

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.37770476917711

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.545774738212321

> <JCHEM_PKA_STRONGEST_BASIC>
-0.883987266597922

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
85.94529999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00392

> <NAME>
6-beta-hydroxytestosterone

> <UNII>
2GJX0P354Z

$$$$