Mrv1718010051817102D          

 25 28  0  0  0  0            999 V2000
    1.8130    1.2485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0986    0.8372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3863    0.4215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8110    0.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3863    1.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3863   -0.4113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3258    0.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5278    0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8110   -0.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3258   -0.8270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0384    0.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0384   -0.4113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3258   -1.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7510   -0.8270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0384   -2.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7510   -1.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4633   -0.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4633   -2.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1759   -0.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1759   -1.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8924   -2.0697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3258   -0.0019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0384   -1.2363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3863   -1.2363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7510   -0.0019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  3  2  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  1  0  0  0
  6  3  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  6  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  1  0  0  0
 12 11  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  6  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  1  0  0  0
 15 16  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02131

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC(=C)[C@@H](O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O2/c1-11-9-17-16-5-3-12-10-13(20)4-6-14(12)15(16)7-8-19(17,2)18(11)21/h10,14-18,21H,1,3-9H2,2H3/t14-,15+,16+,17-,18+,19-/m0/s1

> <INCHI_KEY>
JUPYRFBSFMJVKO-OXKKCRRXSA-N

> <FORMULA>
C19H26O2

> <MOLECULAR_WEIGHT>
286.415

> <EXACT_MASS>
286.193280077

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
33.64144880642029

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bR,9aR,9bS,11aS)-1-hydroxy-11a-methyl-2-methylidene-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
3.1606569230000003

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.17851934257735

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.24973921017525

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9710396558630513

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
84.12679999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3aS,3bR,9aR,9bS,11aS)-1-hydroxy-11a-methyl-2-methylidene-1H,3H,3aH,3bH,4H,5H,8H,9H,9aH,9bH,10H,11H-cyclopenta[a]phenanthren-7-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET02131

> <NAME>
17α-deacetylsegesterone acetate

$$$$