Mrv1533004241523332D          

 42 43  0  0  0  0            999 V2000
   -4.0254    3.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2004    3.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7879    2.9072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2004    2.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0254    2.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9629    2.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5504    2.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7254    2.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129    1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5121    1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9246    0.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5121    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7254    0.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9246   -0.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7496   -0.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1621   -1.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9871   -1.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3996   -2.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9871   -2.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1621   -2.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7496   -2.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1621    0.0493    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5121   -1.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9246   -2.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5121   -2.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129   -2.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7254   -2.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129   -1.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7142   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2853   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7142   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7142    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2853    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5392   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9517    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9517   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8892   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 16 23  1  4  0  0  0
 15 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 34 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000490

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CC(O)(CC(O)=O)C(O)=O.CCN(CC)CCOC1=CC=C(C=C1)C(=C(Cl)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H28ClNO.C6H8O7/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;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-18H,3-4,19-20H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

> <INCHI_KEY>
PYTMYKVIJXPNBD-UHFFFAOYSA-N

> <FORMULA>
C32H36ClNO8

> <MOLECULAR_WEIGHT>
598.09

> <EXACT_MASS>
597.2129448

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
46.86200875191057

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxypropane-1,2,3-tricarboxylic acid; {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>
133.7612

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.14e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
citric acid; pioner

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000490

> <NAME>
Clomifene citrate

> <DRUG_DRUGBANK_ID>
DB00882

> <DRUG_NAME>
Clomifene

> <CAS_NUMBER>
50-41-9

> <UNII>
1B8447E7YI

$$$$