1541
  Mrv0541 02231215332D          

 24 27  0  0  1  0            999 V2000
    7.1353    1.7429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -1.8105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0985   -0.1176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0985    0.7073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3842   -0.5300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6697   -0.1176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3842    1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8790    0.9588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6697    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8790   -0.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9191   -0.5356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3974   -1.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    0.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0985    1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6566   -1.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125   -1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9254    0.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1546   -0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1409   -1.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726   -0.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -1.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1683   -0.7738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9581   -0.8555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2413    0.2124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  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 10  1  0  0  0  0
  3 22  1  6  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  1  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  6  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01541

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O2/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/h7,9,11,14-17,21H,3-6,8,10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1

> <INCHI_KEY>
RSIHSRDYCUFFLA-DYKIIFRCSA-N

> <FORMULA>
C19H26O2

> <MOLECULAR_WEIGHT>
286.4085

> <EXACT_MASS>
286.193280076

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.3057065472990705e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
33.11199278080443

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
3.363246787333333

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.3777051076304

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.388158688331043

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839587028635597

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
85.52309999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01541

> <DRUG_GROUPS>
illicit; vet_approved

> <GENERIC_NAME>
Boldenone

> <SYNONYMS>
1,2-Dehydrotestosterone; 1,2-Didehydrotestosterone; 1,4-Androstadien-17beta-ol-3-one; 1,4-Androstadien-17β-ol-3-one; 17beta-Boldenone; 17β-hydroxyandrosta-1,4-dien-3-one; Boldenona; Boldenone; Boldenonum

> <INTERNATIONAL_BRANDS>
Equigan; Ganabol; Ultragan

$$$$