Mrv1652307041723132D          

 26 29  0  0  0  0            999 V2000
    1.8213   -0.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221   -1.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8213    0.9525    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3221    1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3061    0.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068   -0.5399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3923    0.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923   -1.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068   -1.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213   -0.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213   -1.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5357   -0.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221   -0.5399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3221    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923   -0.1274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3923   -0.9524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0365    0.6975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0365    1.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0365   -0.1274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0365   -0.9524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502   -1.7775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5357   -1.3650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1068    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5358    1.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8213    1.7775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2502    1.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 13  1  0  0  0  0
 19 17  1  0  0  0  0
 19  1  1  0  0  0  0
 13 15  1  0  0  0  0
 13  2  1  0  0  0  0
 17  3  1  0  0  0  0
 17  4  1  0  0  0  0
  5  1  1  0  0  0  0
 15  6  1  0  0  0  0
 15  7  1  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 22  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  1  0  0  0
 15 16  1  6  0  0  0
 17 18  1  1  0  0  0
 19 20  1  6  0  0  0
 22 21  1  1  0  0  0
  6 23  1  1  0  0  0
  3 24  1  6  0  0  0
  3 25  1  1  0  0  0
 24 26  3  0  0  0  0
M  END
> <DATABASE_ID>
DB13866

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,14-18,21-22H,4-11H2,2H3/t14-,15-,16+,17+,18-,19-,20-/m0/s1

> <INCHI_KEY>
JYILPERKVHXLNF-QMNUTNMBSA-N

> <FORMULA>
C20H28O2

> <MOLECULAR_WEIGHT>
300.442

> <EXACT_MASS>
300.208930142

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
35.255823049838774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,5S,10R,11S,14R,15S)-14-ethynyl-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,14-diol

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.805889449333333

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.59493203694474

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.524960806331435

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3777798937937855

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
88.3219

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,10R,11S,14R,15S)-14-ethynyl-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,14-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13866

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Etynodiol

> <SYNONYMS>
(3β,17α)-19-Norpregn-4-en-20-yne-3,17-diol; 17α-Ethynyl-19-norandrost-4-ene-3β,17β-diol; 3β-hydroxynorethisterone; Aethynodiolum; Ethinodiol; Ethynodiol; Etinodiol; étynodiol; Etynodiol; Etynodiolum

$$$$