ATE
  Mrv0541 02231215482D          

 25 28  0  0  0  0            999 V2000
    3.2286    0.4743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.3291    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1362   -0.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3241   -0.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8847    0.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    0.8146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5407    1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922    0.0387    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5119   -0.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0199   -0.1065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3002   -0.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5517    0.5242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2714    1.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3638    0.3790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0151    0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6441   -0.3969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1123   -1.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0040   -1.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4687   -0.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6980    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7929   -0.1173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2709    1.3638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565   -0.5529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9281    0.9706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239    0.9459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 21  1  1  0  0  0
  3  4  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  6  0  0  0
  7 13  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  6  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  6  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  1  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01889

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13-17,20H,4-8,10-12H2,1-2H3/t13-,14+,15-,16-,17-,18-,19-/m0/s1

> <INCHI_KEY>
KRVXMNNRSSQZJP-PHFHYRSDSA-N

> <FORMULA>
C19H30O

> <MOLECULAR_WEIGHT>
274.4409

> <EXACT_MASS>
274.229665582

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.39080531914679e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
33.66968019841896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aS,3bR,5aS,7R,9aS,9bS,11aR)-9a,11a-dimethyl-3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol

> <ALOGPS_LOGP>
5.13

> <JCHEM_LOGP>
4.072646241333334

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.29639632111979

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3569562491422038

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
84.23230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.55e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01889

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00580

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
16,17-Androstene-3-Ol

$$$$