
 CHEMBL244284

 71 74  0  0  0  0  0  0  0  0999 V2000
    7.4947   -1.3836   -1.6668 C   0  0  0  0  0
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    8.0062   -0.8102    0.9265 H   0  0  0  0  0
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    5.6106    1.0590    1.2333 H   0  0  0  0  0
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    9.9209    6.1472    0.6592 H   0  0  0  0  0
    9.8243    6.2561   -1.0952 H   0  0  0  0  0
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   11.9386    5.1968   -0.4044 H   0  0  0  0  0
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   10.6134    3.4740   -3.6550 H   0  0  0  0  0
   12.0044    5.3199   -4.3767 H   0  0  0  0  0
   12.3782    5.7953   -2.7177 H   0  0  0  0  0
   14.2754    2.6068   -2.0354 H   0  0  0  0  0
   13.7793    4.1186   -1.2533 H   0  0  0  0  0
   11.9973    1.8164   -2.1987 H   0  0  0  0  0
   12.3453    2.2366   -0.5265 H   0  0  0  0  0
   13.4438    4.2268   -5.9464 H   0  0  0  0  0
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    1.1139    1.2006    0.2001 H   0  0  0  0  0
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   -2.6328    3.7863   -1.7659 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL244284

>  <PubChem CID>
23630615

>  <Formula>
C27H33BrClN7O2

>  <Molecular Weight>
602.962000

>  <IUPAC Name>
4-bromo-5-[(2-chlorobenzoyl)amino]-1-[2-(dimethylamino)ethyl]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN(C)CCN1C(=C(C(=N1)C(=O)NCCC2CCN(CC2)C3=CC=NC=C3)Br)NC(=O)C4=CC=CC=C4Cl

>  <Isomeric SMILES>
CN(C)CCN1C(=C(C(=N1)C(=O)NCCC2CCN(CC2)C3=CC=NC=C3)Br)NC(=O)C4=CC=CC=C4Cl

>  <InChI Std. ID>
InChI=1S/C27H33BrClN7O2/c1-34(2)17-18-36-25(32-26(37)21-5-3-4-6-22(21)29)23(28)24(33-36)27(38)31-14-7-19-10-15-35(16-11-19)20-8-12-30-13-9-20/h3-6,8-9,12-13,19H,7,10-11,14-18H2,1-2H3,(H,31,38)(H,32,37)

>  <InChI Key>
AWYVOTLFOBPIEN-UHFFFAOYSA-N

