1548953
  -OEChem-10311715103D

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   -0.2703   -4.4385   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4510    2.5017   -0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3583    0.1960   -0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756    1.9587   -0.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1930    1.2165   -1.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9643    0.1738   -2.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB06735

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN(CC)CCOC1=CC=C(C=C1)C(=C(\Cl)C1=CC=CC=C1)\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25+

> <INCHI_KEY>
GKIRPKYJQBWNGO-OCEACIFDSA-N

> <FORMULA>
C26H28ClNO

> <MOLECULAR_WEIGHT>
405.97

> <EXACT_MASS>
405.1859422

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
46.9332106585645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy}ethyl)diethylamine

> <ALOGPS_LOGP>
6.08

> <JCHEM_LOGP>
6.474937693999999

> <ALOGPS_LOGS>
-5.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.306697064734209

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
133.76120000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.14e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clomifene

> <JCHEM_VEBER_RULE>
1

$$$$