1521
  Mrv0541 02231215322D          

 25 28  0  0  1  0            999 V2000
    3.1440   -2.2607    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1353    2.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -1.3980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0985    0.2949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0985    1.1197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3842   -0.1176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6697    0.2949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9191   -0.1232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3842    1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697    1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8790    1.3712    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8790    0.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3974   -0.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125   -0.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6566   -1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0985    1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1546    0.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9254    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726   -0.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1409   -1.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1683   -0.3614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9581   -0.4430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2413    0.6248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
 11  2  1  1  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 23  1  6  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  1  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  1  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  6  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  1  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 18 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01521

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H27ClO2/c1-18-10-8-15(21)17(20)14(18)4-3-11-12-5-6-16(22)19(12,2)9-7-13(11)18/h11-13,16,22H,3-10H2,1-2H3/t11-,12-,13-,16-,18+,19-/m0/s1

> <INCHI_KEY>
KCZCIYZKSLLNNH-FBPKJDBXSA-N

> <FORMULA>
C19H27ClO2

> <MOLECULAR_WEIGHT>
322.869

> <EXACT_MASS>
322.169957815

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.3061538000969396e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
36.01725838262883

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,3bR,9aR,9bS,11aS)-6-chloro-1-hydroxy-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>
3.57

> <JCHEM_LOGP>
3.7543756143333336

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.377705208103595

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839901671797954

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
89.22109999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01521

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Clostebol

> <SYNONYMS>
Clostebol

$$$$