Mrv0541 02231220512D          

 25 28  0  0  1  0            999 V2000
   20.0052   -3.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5192   -6.7741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2539   -5.4935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5394   -5.0810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9683   -5.0810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9683   -4.2561    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7887   -5.4991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7820   -6.3584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5394   -4.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2539   -3.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2671   -6.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7489   -5.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7489   -4.0046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5262   -6.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2303   -4.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0241   -5.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9683   -3.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7950   -4.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0104   -6.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2421   -5.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2352   -6.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2642   -4.5816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5473   -5.9060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0793   -5.9023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7846   -7.0184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  1  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  1  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  6  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  6  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  1  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  1  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  8 25  1  1  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07447

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O2/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/h12,14-17,21H,3-11H2,1-2H3/t12-,14+,15+,16+,17+,18+,19+/m1/s1

> <INCHI_KEY>
NVKAWKQGWWIWPM-MISPCMORSA-N

> <FORMULA>
C19H30O2

> <MOLECULAR_WEIGHT>
290.4403

> <EXACT_MASS>
290.224580204

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.3061539954021853e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
34.620156152429274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,3bR,5aR,9aS,9bS,11aS)-1-hydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
3.4112576326666675

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.37770535655329

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839915294840951

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
83.6031

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07447

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5beta-dihydrotestosterone

> <SYNONYMS>
(5β,17β)-17-hydroxyandrostan-3-one; (5β,8α,17β)-17-hydroxyandrostan-3-one; 17β-hydroxyetiocholan-3-one; 5-beta-DHT; 5β-androstan-17β-ol-3-one; 5β-dihydrotestosterone; 5β,17β-hydroxyandrostan-3-one; etiocholan-17-beta-ol-3-one

$$$$