AE2
  Mrv0541 02231216302D          

 26 29  0  0  0  0            999 V2000
    1.3350   -0.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1471   -0.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4274    0.1916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2395    0.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8956    0.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0834    0.6771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5516    1.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2605    1.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5408    0.3866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0090   -0.2441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8031   -0.0989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2893   -1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -1.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6332   -0.5345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3529    0.2414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0042    0.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6871    0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4578   -0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9641   -1.1590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9931   -1.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5228   -0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8038   -0.2548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2818    1.2263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9172    0.8330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1921   -0.7923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2130    0.8083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  3 22  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 24  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  6  0  0  0
 11 21  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  1  0  0  0
 15 16  1  0  0  0  0
 15 26  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02854

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CCC(=O)[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/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/h12-16,20H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18+,19+/m1/s1

> <INCHI_KEY>
QGXBDMJGAMFCBF-BNSUEQOYSA-N

> <FORMULA>
C19H30O2

> <MOLECULAR_WEIGHT>
290.4403

> <EXACT_MASS>
290.224580204

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.3908053191499246e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
34.35919168008975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
3.7672845366666667

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.296396321120497

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3569559187002107

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
83.8089

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02854

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00443

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Aetiocholanolone

$$$$