14260696
  -OEChem-03272014113D

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   -0.0027    1.1582   -0.1515 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.8248   -0.1014   -0.5577 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2016    0.3316   -1.1411 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3869   -1.3564   -1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9844    1.2241   -0.1445 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5130   -0.2861    0.1371 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.3400    1.7755    0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1397    2.4112    0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7219    1.0921    0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0999   -0.8375   -1.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687    0.6996   -1.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5423    0.4137    1.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3916   -0.7679    0.5715 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4423   -1.3507    1.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3847   -2.2165    1.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1515    0.0637    1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1432    1.7878   -1.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9193   -1.9409   -1.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5801   -1.4934   -2.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9528   -0.4269   -2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5590    1.0180   -2.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625    1.6023   -1.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET02895

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DPDZKJQFRFZZCW-VIVHBNLFSA-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])C[C@H](O)CC[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O2/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/h1,13-18,21-22H,4-12H2,2H3/t13-,14-,15+,16-,17-,18+,19+,20+/m1/s1

> <INCHI_KEY>
DPDZKJQFRFZZCW-VIVHBNLFSA-N

> <FORMULA>
C20H30O2

> <MOLECULAR_WEIGHT>
302.458

> <EXACT_MASS>
302.224580206

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
8.047102520426853e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
35.85129975107245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
3.0555614706666665

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.309468849650692

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.594932185399735

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1789493959786168

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
87.62589999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5α-dihydronorethisterone

> <JCHEM_VEBER_RULE>
0

$$$$