14260703
  -OEChem-03272014113D

 50 53  0     1  0  0  0  0  0999 V2000
   -4.6095   -0.6582    0.6900 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3135   -1.0270   -1.3377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3809    0.7521   -0.3002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0080    1.1180    0.2724 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1935   -0.1731    0.6336 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8094   -0.1890    0.4984 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1942    0.1592    1.1123 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4025   -1.4812    0.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0235   -1.2240    1.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5365   -0.2598   -0.1528 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3605    1.8755   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7541    2.0860   -0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9744    1.1589    0.2214 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7458    1.1967   -0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370    2.4082   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4588    0.4388    2.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0952   -1.0551    1.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4931    0.5092   -1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5804   -1.7563    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2519   -0.7646   -0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4857   -1.1819   -1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4448   -1.9322   -2.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1883    0.2224   -1.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379    1.6263    1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9684   -0.6519   -0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0061    0.6518    2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3069   -2.0180   -0.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9293   -2.1568    1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0114   -0.9030    2.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5510   -2.1848    1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1367    2.3370   -1.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3339    2.6669    0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1944    3.0229   -0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8463    1.6630   -1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8557    1.4887    0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4333    1.7563    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1752    1.2330   -1.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6722    3.0637   -0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0127    2.9806    0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0134   -0.2665    2.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392    0.6786    2.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0420    1.3638    1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5926   -1.7720    2.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9712   -0.7028    1.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1681    1.2023   -1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6857    0.2571   -1.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7563   -2.2313   -0.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3021   -2.5355    0.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8562    0.0829    1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4076   -2.5977   -3.0712 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
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  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
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 20  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 21 22  3  0  0  0  0
 22 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02894

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OMGILQMNIZWNOK-UIUSIFNCSA-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+/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

$$$$