Mrv1909 03272018072D          

 27 30  0  0  0  0            999 V2000
   -0.7571   -2.5979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1711    2.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1711    1.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8857    0.9574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1710    0.5447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3863   -1.3601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3864   -0.5349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3863    1.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3864    0.2898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6718   -0.1224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0425   -1.3602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7571   -0.1224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9008   -2.1853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0425    0.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6561   -0.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6718    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1710   -0.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426   -0.5349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1862   -1.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1861   -0.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4718   -2.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4718   -0.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7570   -1.7727    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0425   -2.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7571   -0.9476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6717   -0.9476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6719   -1.7726    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  2  0  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>
DBMET02891

> <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])CC(=O)CC[C@]12[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/h1,13,15-18,22H,4-12H2,2H3/t13-,15-,16+,17+,18-,19-,20-/m0/s1

> <INCHI_KEY>
OMGILQMNIZWNOK-XDQPPUBWSA-N

> <FORMULA>
C20H28O2

> <MOLECULAR_WEIGHT>
300.442

> <EXACT_MASS>
300.208930142

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.1434054433316913e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
35.48733785758859

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bR,5aS,9aS,9bR,11aS)-1-ethynyl-1-hydroxy-11a-methyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
3.263062272333333

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.594932185398537

> <JCHEM_PKA_STRONGEST_BASIC>
-1.663775772673958

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
86.59779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5α-dihydronorethisterone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET02891

> <NAME>
5α-dihydronorethisterone

> <CAS_NUMBER>
52-79-9

> <UNII>
2DD235DD5X

$$$$