Mrv1909 03272018122D          

 27 30  0  0  0  0            999 V2000
    0.6711   -1.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6711   -0.9483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7575   -0.9482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0429   -2.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575   -1.7733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4720   -0.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4720   -2.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1864   -0.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1864   -1.7732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0429   -0.5357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1703   -0.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6712    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6554   -0.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430    0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9008   -2.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7574   -0.1231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430   -1.3607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6711   -0.1232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    0.2890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3857    1.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -0.5356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3857   -1.3607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1703    0.5439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8847    0.9564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1703    1.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1704    2.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575   -2.5984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2 21  1  0  0  0  0
  2 18  1  1  0  0  0
  3 16  1  1  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7  9  1  0  0  0  0
  9 15  1  1  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  6  0  0  0
 21 11  1  0  0  0  0
 11 13  1  0  0  0  0
 19 12  1  0  0  0  0
 12 14  1  0  0  0  0
 23 13  1  0  0  0  0
 21 19  1  0  0  0  0
 19 23  1  0  0  0  0
 19 20  1  1  0  0  0
 21 22  1  6  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  3  0  0  0  0
  5 27  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET02896

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@@H](O)CC[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O2/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/h1,13-18,21-22H,4-12H2,2H3/t13-,14+,15+,16-,17-,18+,19+,20+/m1/s1

> <INCHI_KEY>
DPDZKJQFRFZZCW-GZZXEUMKSA-N

> <FORMULA>
C20H30O2

> <MOLECULAR_WEIGHT>
302.458

> <EXACT_MASS>
302.224580206

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
8.047102520426853e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
35.82783113424827

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bR,5aR,7S,9aS,9bR,11aS)-1-ethynyl-11a-methyl-hexadecahydro-1H-cyclopenta[a]phenanthrene-1,7-diol

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
3.0555614706666665

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.309468849650692

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.594932185399735

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1789493959786168

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
87.62589999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5α-dihydronorethisterone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02896

> <NAME>
3β,5β-tetrahydronorethisterone

> <UNII>
6J9GJ44PA4

$$$$