Mrv1902 03281900142D          

 28 31  0  0  0  0            999 V2000
   -2.8794    0.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5939    0.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5939   -0.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8794   -1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1649    0.2339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1649   -0.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4504   -1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7360   -0.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4504    0.6464    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7360    0.2338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7359    1.8838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4504    1.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0214    1.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0214    0.6463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7630    0.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2479    1.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7631    1.7262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3084    0.6464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1649    1.0589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4504   -0.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7360    1.0588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0646   -0.1739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5881    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4030    1.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7501    2.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2062    3.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1530    2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6340    2.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  5  1  0  0  0  0
  9 12  1  0  0  0  0
 11 12  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10  9  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 10 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 11  1  0  0  0  0
  2 18  1  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  6  0  0  0
 10 21  1  1  0  0  0
 14 22  1  6  0  0  0
 17 23  1  6  0  0  0
 23 24  3  0  0  0  0
 11 25  1  1  0  0  0
 25 26  1  0  0  0  0
 12 27  2  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00683

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@@](O)(C#C)C1[C@H](CC)C(=C)[C@]1([H])[C@@]3([H])CC(O)CC=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O2/c1-4-16-13(3)20-17(18-10-11-22(24,5-2)21(16)18)9-7-14-6-8-15(23)12-19(14)20/h2,6,15-21,23-24H,3-4,7-12H2,1H3/t15?,16-,17+,18+,19+,20+,21?,22+/m1/s1

> <INCHI_KEY>
OAJXJBAOKDVIQW-KSVDVDHBSA-N

> <FORMULA>
C22H30O2

> <MOLECULAR_WEIGHT>
326.48

> <EXACT_MASS>
326.224580206

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.495235176970155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,3bS,9aR,9bS,11S)-11-ethyl-1-ethynyl-10-methylidene-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,8-diol

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
2.9429421860000002

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.26090588911253

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.405068934558034

> <JCHEM_PKA_STRONGEST_BASIC>
-1.219477913964492

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
97.55349999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3aS,3bS,9aR,9bS,11S)-11-ethyl-1-ethynyl-10-methylidene-2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,11H,11aH-cyclopenta[a]phenanthrene-1,8-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00683

> <NAME>
2-hydroxydesogestrel

$$$$