
 CHEMBL180742

 54 56  0  0  0  0  0  0  0  0999 V2000
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    7.6142   -3.3975   -0.8461 O   0  0  0  0  0
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    2.9692    3.5546   -1.1381 H   0  0  0  0  0
    1.8200    2.2501   -0.8279 H   0  0  0  0  0
    4.6787    3.6055    0.4799 H   0  0  0  0  0
    6.4742    2.4854    1.7429 H   0  0  0  0  0
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    7.6442   -3.9543    1.0822 H   0  0  0  0  0
    6.0307   -4.7574   -2.0447 H   0  0  0  0  0
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    7.9309   -2.4853   -0.7424 H   0  0  0  0  0
  1  2  1  0  0  0
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  3 36  1  0  0  0
  4  5  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL180742

>  <PubChem CID>
22009011

>  <Formula>
C26H22Cl2O4

>  <Molecular Weight>
469.358000

>  <IUPAC Name>
(E)-3-[2-[(E)-3-[2-[(2,6-dichlorophenyl)methoxy]-3-methylphenyl]-1-hydroxyprop-2-enyl]phenyl]prop-2-enoic acid

>  <XlogP>
6.400

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC=CC(=C1OCC2=C(C=CC=C2Cl)Cl)C=CC(C3=CC=CC=C3C=CC(=O)O)O

>  <Isomeric SMILES>
CC1=CC=CC(=C1OCC2=C(C=CC=C2Cl)Cl)/C=C/C(C3=CC=CC=C3/C=C/C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C26H22Cl2O4/c1-17-6-4-8-19(26(17)32-16-21-22(27)10-5-11-23(21)28)12-14-24(29)20-9-3-2-7-18(20)13-15-25(30)31/h2-15,24,29H,16H2,1H3,(H,30,31)/b14-12+,15-13+

>  <InChI Key>
ABHDIPZJDPNXNR-QUMQEAAQSA-N

