Mrv1909 03272018112D          

 27 30  0  0  0  0            999 V2000
    0.6047   -1.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6047   -0.9237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8239   -0.9237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1094   -2.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8239   -1.7487    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5384   -0.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5384   -2.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2528   -0.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2527   -1.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1093   -0.5112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1038   -0.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6048    0.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -0.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1095    0.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9672   -2.1612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8239   -0.0988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1094   -1.3362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6047   -0.0987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3192    0.3135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3193    1.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3192   -0.5112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3192   -1.3362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    0.5685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8182    0.9808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    1.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1039    2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8239   -2.5737    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  2  0  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>
DBMET02894

> <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+/m1/s1

> <INCHI_KEY>
OMGILQMNIZWNOK-UIUSIFNCSA-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>
35.23185639194446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bR,5aR,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>
86.59779999999999

> <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>
DBMET02894

> <NAME>
5β-dihydronorethisterone

> <UNII>
G6CEQ8DH8C

$$$$