63023
  -OEChem-03272014073D

 50 53  0     1  0  0  0  0  0999 V2000
    4.7072    0.7890    0.9010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1153    0.3071   -0.7134 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5677   -0.7878   -0.1242 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0937   -0.8932    0.2789 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2982    0.3821    0.5719 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6327    0.4311   -0.1009 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1262    0.3617    0.3260 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6079    1.6925    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0994    1.6744    0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7531    0.1511    0.0623 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4836   -1.9827    0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5938   -2.0929   -0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8108   -0.8712   -0.3193 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9079   -1.3905    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0649   -2.1690    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2761    0.2947    2.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9101    1.6364   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2756   -0.9899    0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3764    1.5573    0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0116    0.2971   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9722    0.6133   -1.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1503    0.9894   -2.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781   -0.6172   -1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205   -1.0403    1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6058    0.5233   -1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1634    0.2503    1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7152    1.8638   -0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0757    2.5507    0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0637    1.7436    1.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298    2.5852    0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791   -2.7463   -0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643   -2.4594    1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1016   -3.0258   -0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5090   -2.0215   -1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7897   -0.7356   -1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4269   -1.6951    1.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4942   -1.7917   -0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5329   -3.0112   -0.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416   -2.3825    1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7784   -0.6017    2.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7857    1.1596    2.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646    0.2839    2.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8403    1.8034   -1.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4768    2.5141    0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3642   -1.2041    1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7656   -1.8015   -0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9177    2.4248   -0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4796    1.5564    1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5909    0.4693    0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3072    1.3232   -3.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 49  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  0  0  0  0
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  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
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  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
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 21 22  3  0  0  0  0
 22 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02891

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OMGILQMNIZWNOK-XDQPPUBWSA-N/SDF?record_type=3d

> <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

$$$$