40561833
  -OEChem-09221814113D

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   -0.5491    0.2553    0.5929 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.6879   -1.8475   -0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0885    1.6178    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0522   -1.1482   -0.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7375   -2.4149    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5582   -1.1693    0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2680    0.6252    0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8175    1.2054    0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9583   -1.2981    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066    1.0621    0.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7776   -0.1886    0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6224    0.8473    2.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
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  2 10  1  0  0  0  0
  2 45  1  0  0  0  0
  3 25  1  0  0  0  0
  7  8  1  0  0  0  0
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M  CHG  1   4  -1
M  END
> <DATABASE_ID>
DBMET02136

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WLGIWVFFGMPRLM-SLHNCBLASA-M/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(OS([O-])(=O)=O)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O5S/c1-3-20(21)11-9-18-17-6-4-13-12-14(25-26(22,23)24)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21H,4,6,8-11H2,2H3,(H,22,23,24)/p-1/t16-,17-,18+,19+,20+/m1/s1

> <INCHI_KEY>
WLGIWVFFGMPRLM-SLHNCBLASA-M

> <FORMULA>
C20H23O5S

> <MOLECULAR_WEIGHT>
375.46

> <EXACT_MASS>
375.127168595

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
39.70720563879786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bR,9bS,11aS)-1-ethynyl-1-hydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl sulfate

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
1.7502797201571514

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.594918895355708

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.00895926456936

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4028228640284146

> <JCHEM_POLAR_SURFACE_AREA>
86.66

> <JCHEM_REFRACTIVITY>
96.24459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3aS,3bR,9bS,11aS)-1-ethynyl-1-hydroxy-11a-methyl-2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-7-yl sulfate

> <JCHEM_VEBER_RULE>
0

$$$$