1493
  Mrv0541 02231215312D          

 25 28  0  0  1  0            999 V2000
    6.8323    1.1889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3833    0.4537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3833   -0.3713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6689   -0.7838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9544   -0.3713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1640    0.7051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6689    0.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1640   -0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9544    0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6455    0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2036   -0.7895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6821   -1.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3833    1.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9104    1.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9412   -2.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970   -1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4389   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6570   -0.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252   -2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4635    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4532   -1.0276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2430   -1.1094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5260   -0.0413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -0.1296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  1  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  6  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 23  1  1  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  6  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 25  1  1  0  0  0
 12 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01493

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O/c1-3-20(21)13-11-18-17-9-8-14-6-4-5-7-15(14)16(17)10-12-19(18,20)2/h6,15-18,21H,3-5,7-13H2,1-2H3/t15-,16+,17+,18-,19-,20-/m0/s1

> <INCHI_KEY>
AOXRBFRFYPMWLR-XGXHKTLJSA-N

> <FORMULA>
C20H32O

> <MOLECULAR_WEIGHT>
288.4675

> <EXACT_MASS>
288.245315646

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.3815055707904824e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
35.942037261296136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.20

> <JCHEM_LOGP>
4.687947820000001

> <ALOGPS_LOGS>
-5.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.26909618244654077

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
88.4988

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.60e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01493

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Ethylestrenol

> <SYNONYMS>
Ethylestrenol; etilestrenol

$$$$