145760
  -OEChem-05212016183D

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    1.4732   -0.8964   -0.2959 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0054   -0.8823    0.0997 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6744   -0.0083   -0.2762 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6915    0.3539   -0.5546 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5816    1.5804   -0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3491   -2.0492    0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    1.6623   -0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7913   -1.5078    0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7429   -2.1488   -0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1870    0.5553    1.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1883    0.3775   -0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1654   -2.1392    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8745   -0.8155    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7346    0.8028    0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9364    1.5622   -0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2600   -0.7849    0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3139    1.5768   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9753    0.4046    0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6016    1.4658    0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4879   -0.9325   -1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0933   -0.8184    1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2880   -1.6584    1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613   -2.0694   -0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  1  0  0  0  0
  1 41  1  0  0  0  0
  2 21  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET00457

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CC[C@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O2/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/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20-/m1/s1

> <INCHI_KEY>
BFPYWIDHMRZLRN-SWBPCFCJSA-N

> <FORMULA>
C20H24O2

> <MOLECULAR_WEIGHT>
296.41

> <EXACT_MASS>
296.177630013

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.021227520716113397

> <JCHEM_AVERAGE_POLARIZABILITY>
34.5916607177852

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,3bR,9bS,11aS)-1-ethynyl-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-diol

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
3.897353088000001

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.594918895355708

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.327053739938252

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6637824751718562

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
87.37449999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17-ethynyl-estradiol

> <JCHEM_VEBER_RULE>
0

$$$$