Mrv1909 10071920242D          

 22 25  0  0  0  0            999 V2000
    2.4399    1.9022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0451   -1.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4032    0.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4032    0.8666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6888   -0.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0254    0.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7760   -0.3761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6888    1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0254    0.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1836    1.1182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1836   -0.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019   -1.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6649    0.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7825   -1.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386   -1.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4032    1.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5405    0.0892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7696    0.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3223   -0.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5542   -1.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3292   -1.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5246    0.9139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  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 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  1  0  0  0
  8  9  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 17 19  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET02835

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@]12CCC3C(CCC4=CC(=O)C[C@@H](O)[C@]34C)C1CC[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O3/c1-18-8-7-15-13(14(18)5-6-16(18)21)4-3-11-9-12(20)10-17(22)19(11,15)2/h9,13-17,21-22H,3-8,10H2,1-2H3/t13?,14?,15?,16-,17+,18-,19-/m0/s1

> <INCHI_KEY>
LUWKGSHFDJJDAJ-CHCPTJJASA-N

> <FORMULA>
C19H28O3

> <MOLECULAR_WEIGHT>
304.43

> <EXACT_MASS>
304.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
34.7127425789112

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,9R,9aR,11aS)-1,9-dihydroxy-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>
2.12

> <JCHEM_LOGP>
2.2905196906666667

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.520588232794843

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.443236211070415

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839643401180576

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
85.79129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-[1,2,4]triazino[3,4-a]phthalazin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02835

> <NAME>
1β-hydroxy-testosterone

$$$$