Mrv1718010311715102D          

 29 31  0  0  0  0            999 V2000
   -2.8738    0.8378    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7727   -2.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9172   -1.6799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1184   -0.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065   -0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1184    0.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8304   -0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065    0.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6512   -0.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065   -1.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6291   -0.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8304   -1.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0607   -1.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0607   -0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6512   -2.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6946    0.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065    1.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3410   -0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6291   -2.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173    0.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6946    2.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3410   -1.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173    1.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4846   -1.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053   -2.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291   -2.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9172   -0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3410   -1.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291   -0.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2 13  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06735

> <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/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

> <DRUGBANK_ID>
DB06735

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Enclomiphene

> <SYNONYMS>
Enclomifene; Enclomifeno; Enclomifenum; Enclomiphene; trans-Clomifene; trans-Clomiphene

> <SALTS>
Enclomiphene citrate

$$$$