1536
  Mrv1909 10071919552D          

 24 27  0  0  1  0            999 V2000
    7.1362    1.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.7580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3848   -0.4773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6703   -0.0648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0991   -0.0648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0991    0.7602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9196   -0.4830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6703    0.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3848    1.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -1.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8798   -0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -1.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8798    1.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6571   -1.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3613    0.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549   -0.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0991    1.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259    0.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1412   -1.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9587   -0.8028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2419    0.2652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1689   -0.7211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 21  1  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  1  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  6  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  6  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  1  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  1  0  0  0
  8  9  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 16 19  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02831

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2CC(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-/m0/s1

> <INCHI_KEY>
QGXBDMJGAMFCBF-OFLQVFCSSA-N

> <FORMULA>
C19H30O2

> <MOLECULAR_WEIGHT>
290.447

> <EXACT_MASS>
290.224580206

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
34.70223807599956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aS,3bR,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_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>
3-methyl-[1,2,4]triazino[3,4-a]phthalazin-4-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET02831

> <NAME>
5-alpha androsterone

$$$$