Mrv0541 02231220322D          

 26 29  0  0  1  0            999 V2000
   19.9901   -3.2203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5045   -6.7736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5244   -5.0808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2389   -5.4932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7738   -5.4988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9532   -5.0808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9532   -4.2559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7672   -6.3580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5244   -4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2389   -3.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2521   -6.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7338   -5.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7338   -4.0044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0093   -5.0334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5113   -6.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2152   -4.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7801   -4.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9956   -6.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9532   -3.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2273   -5.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2204   -6.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0252   -4.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5599   -5.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2629   -4.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0231   -5.9844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7697   -7.0179    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  9  1  0  0  0  0
  3 23  1  6  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  1  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  1  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 25  1  6  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  1  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 26  1  6  0  0  0
  9 10  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  1  0  0  0  0
 14 20  1  0  0  0  0
 14 22  1  6  0  0  0
 18 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13587

> <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)C[C@H](C)[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1

> <INCHI_KEY>
UXYRZJKIQKRJCF-TZPFWLJSSA-N

> <FORMULA>
C20H32O2

> <MOLECULAR_WEIGHT>
304.4669

> <EXACT_MASS>
304.240230268

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.3061539949842332e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
36.29686850866821

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
3.6982767290000007

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.37770535623561

> <JCHEM_PKA_STRONGEST_BASIC>
-0.883991531283366

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
88.15169999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13587

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Mesterolone

> <SYNONYMS>
Mesterolona; Mesterolone

$$$$