Mrv1909 03272018102D          

 27 30  0  0  0  0            999 V2000
   -0.8822   -2.5591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456    2.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0457    1.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7599    0.9955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456    0.5830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2610   -1.3217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2610   -0.4967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2610    1.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2610    0.3280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5465   -0.0842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676   -1.3216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8821   -0.0842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0253   -2.1467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1677    0.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307   -0.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5465    0.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456   -0.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676   -0.4967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3110   -1.7342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3110   -0.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5966   -2.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5966   -0.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8821   -1.7342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1676   -2.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8821   -0.9091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5465   -0.9092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5466   -1.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  6  0  0  0
 23 21  1  0  0  0  0
  3  2  3  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  1  0  0  0
  7  6  1  6  0  0  0
  9  8  1  1  0  0  0
  9  5  1  0  0  0  0
  7  9  1  0  0  0  0
  5 15  1  0  0  0  0
 16 14  1  0  0  0  0
  9 16  1  0  0  0  0
 17 15  1  0  0  0  0
  7 17  1  0  0  0  0
 18 11  1  6  0  0  0
 18 14  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 13  1  1  0  0  0
 21 19  1  0  0  0  0
 20 19  1  0  0  0  0
 22 20  1  0  0  0  0
 25 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  1  0  0  0  0
 27 24  1  0  0  0  0
 25 12  1  1  0  0  0
 26 10  1  1  0  0  0
 26  7  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02893

> <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-/m0/s1

> <INCHI_KEY>
DPDZKJQFRFZZCW-WSIJOFGPSA-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>
36.38585159948131

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bR,5aS,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>
DBMET02893

> <NAME>
3β,5α-tetrahydronorethisterone

$$$$