
 CHEMBL606380

 64 69  0  0  0  0  0  0  0  0999 V2000
    0.1034    0.8078   -3.8155 C   0  0  0  0  0
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   -2.6073   -4.7788    0.2977 Cl  0  0  0  0  0
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    0.7526    1.6802   -3.9353 H   0  0  0  0  0
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    0.7723    0.6839   -1.7431 H   0  0  0  0  0
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    1.0135   -2.5023   -6.1646 H   0  0  0  0  0
    1.6989   -2.3752   -8.4762 H   0  0  0  0  0
    2.2550   -0.1946   -9.5213 H   0  0  0  0  0
    2.1252    1.8736   -8.1566 H   0  0  0  0  0
    1.4645    1.7867   -5.8309 H   0  0  0  0  0
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   -4.4514   -5.5613   -4.2394 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
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  3  4  1  0  0  0
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 38 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL606380

>  <PubChem CID>
46231152

>  <Formula>
C29H24BrCl2N7O

>  <Molecular Weight>
637.363000

>  <IUPAC Name>
[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone

>  <XlogP>
6.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCN1C2=CC=CC=C2)C(=O)C3=NN(C(=C3CN4C=NC=N4)C5=CC=C(C=C5)Br)C6=C(C=C(C=C6)Cl)Cl

>  <Isomeric SMILES>
C1CN(CCN1C2=CC=CC=C2)C(=O)C3=NN(C(=C3CN4C=NC=N4)C5=CC=C(C=C5)Br)C6=C(C=C(C=C6)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C29H24BrCl2N7O/c30-21-8-6-20(7-9-21)28-24(17-38-19-33-18-34-38)27(35-39(28)26-11-10-22(31)16-25(26)32)29(40)37-14-12-36(13-15-37)23-4-2-1-3-5-23/h1-11,16,18-19H,12-15,17H2

>  <InChI Key>
ASYAFQUAVQFPCL-UHFFFAOYSA-N

