Mrv1572004221603082D          

 42 43  0  0  0  0            999 V2000
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    3.9419   -0.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0840    2.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2028   -1.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3696    2.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0840    1.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4883   -1.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2028   -0.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3449    2.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3696    0.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7739   -1.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4883    0.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3449   -1.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3696    0.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3696   -1.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0840   -0.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7739    1.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4883    0.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2274   -1.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5130   -1.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3449    1.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7739   -0.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3449   -0.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0840   -1.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0594    0.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0594    0.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2028    1.3655    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9419   -1.1095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7985   -1.5220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6855    0.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3835   -0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6855    1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2085   -0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566   -0.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9710   -0.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9710    1.5610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4000    1.5610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6210   -0.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6210   -1.5179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566   -1.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5421   -0.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5585    0.6255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  2  0  0  0  0
 18 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21  9  2  0  0  0  0
 21 10  1  0  0  0  0
 22 11  2  0  0  0  0
 22 12  1  0  0  0  0
 23 13  2  0  0  0  0
 23 14  1  0  0  0  0
 24 15  2  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 26 23  1  0  0  0  0
 26 25  2  0  0  0  0
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 28 19  1  0  0  0  0
 29 20  1  0  0  0  0
 29 24  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 35 30  1  0  0  0  0
 35 31  1  0  0  0  0
 35 34  1  0  0  0  0
 36 32  2  0  0  0  0
 37 32  1  0  0  0  0
 38 33  2  0  0  0  0
 39 33  1  0  0  0  0
 40 34  2  0  0  0  0
 41 34  1  0  0  0  0
 42 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001447

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CC(O)(CC(O)=O)C(O)=O.CN(C)CCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H28ClNO.C6H8O7/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-16H,17-20H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25-;

> <INCHI_KEY>
IWEQQRMGNVVKQW-OQKDUQJOSA-N

> <FORMULA>
C32H36ClNO8

> <MOLECULAR_WEIGHT>
598.09

> <EXACT_MASS>
597.2129448

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
46.4752194702509

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{4-[(1Z)-4-chloro-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)dimethylamine; 2-hydroxypropane-1,2,3-tricarboxylic acid

> <ALOGPS_LOGP>
5.65

> <JCHEM_LOGP>
6.269135194999999

> <ALOGPS_LOGS>
-6.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.764304427648634

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
133.41049999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.09e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
citric acid; toremifene

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001447

> <NAME>
Toremifene citrate

> <DRUG_DRUGBANK_ID>
DB00539

> <DRUG_NAME>
Toremifene

> <CAS_NUMBER>
89778-27-8

> <UNII>
2498Y783QT

$$$$