Mrv1718010311715082D          

 29 31  0  0  0  0            999 V2000
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   -4.2636   -1.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5643   -0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5643   -0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  6  1  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
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  3  0  0  0
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 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00882

> <DATABASE_NAME>
drugbank

> <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_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
46.72092213970027

> <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

> <DRUGBANK_ID>
DB00882

> <SECONDARY_ACCESSION_NUMBERS>
APRD00880

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Clomifene

> <SYNONYMS>
2-(4-(2-chloro-1,2-diphenylethenyl)phenoxy)-N,N-diethylethanamine; 2-(p-(2-chloro-1,2-diphenylvinyl)phenoxy)triethylamine; 2-(p-(β-chloro-α-phenylstyryl)phenoxy)triethylamine; Clomifene; Clomifeno; Clomifenum; Clomiphene

> <PRODUCTS>
ClomiPHENE Citrate; Clomid; Clomid 50mg; Clomiphene Citrate; Serophene; Serophene Tab 50mg

> <INTERNATIONAL_BRANDS>
Androxal; Clomifert; Clostilbegyt; Omifin

> <SALTS>
Clomifene citrate

$$$$