3036505
  -OEChem-10051720453D

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    1.2047    0.3316    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9489   -1.5170    0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2408    0.7110   -0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2395    1.3538    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9544    0.9641    1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7828    0.7882   -1.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523   -1.8048   -0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1424   -2.6466   -0.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0439   -2.4703    1.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6496    1.9316    1.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8223    1.7559   -1.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2983    1.3175    0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1266    1.1416   -1.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8844    1.4063   -0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8182   -3.6581   -0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0044   -3.4819    1.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    2.9115    1.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152    2.7357   -1.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3916   -4.0758    0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251    3.3134    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0638    1.3834    0.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4621    1.1716    0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9288   -2.4280    1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5389   -0.8016    1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7300   -0.9154   -1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335   -2.5821   -1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5135    1.3177   -2.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB04938

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H23ClO2/c25-16-15-23(19-7-3-1-4-8-19)24(20-9-5-2-6-10-20)21-11-13-22(14-12-21)27-18-17-26/h1-14,26H,15-18H2/b24-23-

> <INCHI_KEY>
LUMKNAVTFCDUIE-VHXPQNKSSA-N

> <FORMULA>
C24H23ClO2

> <MOLECULAR_WEIGHT>
378.891

> <EXACT_MASS>
378.138657687

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.727112536136217e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
41.96786881666529

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[(1Z)-4-chloro-1,2-diphenylbut-1-en-1-yl]phenoxy}ethan-1-ol

> <ALOGPS_LOGP>
5.70

> <JCHEM_LOGP>
5.560388660666667

> <ALOGPS_LOGS>
-5.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.102173097502284

> <JCHEM_PKA_STRONGEST_BASIC>
-2.754109487152501

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
121.68370000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.26e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$