AND
  Mrv0541 02231215402D          

 25 28  0  0  0  0            999 V2000
    1.4289   -0.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410   -0.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5213    0.3935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3334    0.5387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9895    1.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1774    0.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6455    1.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1666    1.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4469    0.5885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0849   -0.0422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8971    0.1030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1954   -0.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0075   -0.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393   -0.3326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2590    0.4433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9103    0.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5932    0.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3639   -0.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8702   -0.9571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8992   -1.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168   -0.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8977   -0.0529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8233    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2860   -0.5904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1191    1.0102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  3 22  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  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
  9 15  1  0  0  0  0
  9 23  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  6  0  0  0
 11 21  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  1  0  0  0
 15 16  1  0  0  0  0
 15 25  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01708

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@]([H])(O)CC[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/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1

> <INCHI_KEY>
FMGSKLZLMKYGDP-USOAJAOKSA-N

> <FORMULA>
C19H28O2

> <MOLECULAR_WEIGHT>
288.4244

> <EXACT_MASS>
288.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.000170158467559e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
34.099316668638735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aS,3bR,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-one

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.361705055333334

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.204289505502594

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3972434077338853

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
84.65889999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01708

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00519; DB06593

> <DRUG_GROUPS>
approved; investigational; nutraceutical

> <GENERIC_NAME>
Prasterone

> <SYNONYMS>
3-beta-hydroxy-5-androsten-17-one; 3beta-hydroxyandrost-5-en-17-one; 3β-hydroxyandrost-5-en-17-one; Dehydroandrosterone; Dehydroepiandrosterone; Dehydroisoandrosterone; DHEA; Prasterone

> <PRODUCTS>
Intrarosa; Prastera

> <INTERNATIONAL_BRANDS>
Fidelin; OVIGYN-D

$$$$