Mrv1718008311818392D          

 26 29  0  0  0  0            999 V2000
   -1.6377   -0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3522   -0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3522   -1.6512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6377   -2.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232   -1.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2087   -2.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5056   -1.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2087    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5056    0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201   -1.2387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2087   -0.4137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2087   -1.2387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    1.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232   -0.8263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9232   -0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5056   -0.8263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5056   -0.0012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0047    0.6661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2201    0.4112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0047   -0.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4896   -0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201   -0.4137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2597    1.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0666    1.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7076    2.0637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0666   -2.0637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 19  9  1  0  0  0  0
 22 16  1  0  0  0  0
 11  8  1  0  0  0  0
 11 14  1  0  0  0  0
 16 11  1  0  0  0  0
 16  7  1  0  0  0  0
 14  5  1  0  0  0  0
 14  1  1  0  0  0  0
  8  9  1  0  0  0  0
  6  7  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  2  0  0  0  0
  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
  3  2  1  0  0  0  0
  3 26  1  1  0  0  0
 22 10  1  6  0  0  0
 11 12  1  6  0  0  0
 19 13  1  1  0  0  0
 14 15  1  1  0  0  0
 16 17  1  1  0  0  0
 18 23  1  1  0  0  0
 19 18  1  0  0  0  0
 21 20  1  0  0  0  0
 18 21  1  0  0  0  0
 22 19  1  0  0  0  0
 22 20  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02789

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1

> <INCHI_KEY>
ORNBQBCIOKFOEO-QGVNFLHTSA-N

> <FORMULA>
C21H32O2

> <MOLECULAR_WEIGHT>
316.4776

> <EXACT_MASS>
316.240230268

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
38.08645703431432

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(1S,3aS,3bS,7S,9aR,9bS,11aS)-7-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]ethan-1-one

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
3.581358452666668

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.403038799839706

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.20428950550382

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3972432940071755

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
93.7567

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pregnenolone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02789

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02608

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Pregnenolone

> <SYNONYMS>
Pregnenolone

> <PRODUCTS>
Pregnenolone

$$$$