Mrv0541 04191212152D          

 29 31  0  0  0  0            999 V2000
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    7.0156  -13.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7179  -14.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4616  -13.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4616  -13.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7179  -12.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8664  -13.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1640  -12.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8384  -12.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4484  -11.4643    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.8770  -11.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8770  -10.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
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 21 22  1  0  0  0  0
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 24 29  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4976

> <DATABASE_NAME>
t3db

> <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

> <INCHI_KEY>
GKIRPKYJQBWNGO-UHFFFAOYSA-N

> <FORMULA>
C26H28ClNO

> <MOLECULAR_WEIGHT>
405.96

> <EXACT_MASS>
405.18594223

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
46.6999499313048

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{2-[4-(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>
133.76119999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.14e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pioner

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4976

> <NAME>
Clomifene

> <CAS>
911-45-5

> <SYNONYMS>
Androxal; Chlomaphene; Chloramifene; Chloramiphene; Cisclomiphene; Clomid; Clomifene citrate; Clomifeno; Clomifenum; Clomifert; Clomiphene; Clomiphene Citrate; Clomiphene citrate (Z,E); Clostilbegyt; Omifin; Racemic clomiphene citrate; Serophene; Zuclomiphene citrate

> <TYPES>
Drug; Metabolite; Fertility Agent, Female; Synthetic Compound; Estrogen Antagonist; Selective Estrogen Receptor Modulator

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