
 CHEMBL3560809

 44 46  0  0  0  0  0  0  0  0999 V2000
    0.9773    1.7319   -0.1835 C   0  0  0  0  0
   -0.1991    0.9755    0.4475 C   0  0  0  0  0
   -0.6055   -0.1641   -0.4023 N   0  0  0  0  0
    0.4958   -1.0661   -0.7708 C   0  0  0  0  0
    1.6990   -0.2979   -1.3488 C   0  0  0  0  0
    2.0815    0.8146   -0.4610 N   0  0  0  0  0
    3.0884    0.7163    0.4916 C   0  0  0  0  0
    3.0886    1.3271    1.5539 O   0  0  0  0  0
    4.2160   -0.1666    0.1169 C   0  0  0  0  0
    4.8921   -0.8527    1.0475 C   0  0  0  0  0
    5.9620   -1.7514    0.6237 C   0  0  0  0  0
    5.6744   -3.0968    0.3665 C   0  0  0  0  0
    6.6642   -3.9426   -0.1378 C   0  0  0  0  0
    7.9416   -3.4407   -0.3818 C   0  0  0  0  0
    8.2409   -2.1047   -0.1179 C   0  0  0  0  0
    7.2494   -1.2590    0.3849 C   0  0  0  0  0
    9.2741   -4.5778   -1.0918 Br  0  0  0  0  0
   -1.8954   -0.6958   -0.4237 C   0  0  0  0  0
   -2.1291   -1.8701   -0.7028 O   0  0  0  0  0
   -3.0546    0.1854   -0.1359 C   0  0  0  0  0
   -3.1519    1.4661   -0.6956 C   0  0  0  0  0
   -4.2536    2.2735   -0.4030 C   0  0  0  0  0
   -5.2744    1.7835    0.4115 C   0  0  0  0  0
   -5.2108    0.4886    0.9259 C   0  0  0  0  0
   -4.1015   -0.3142    0.6483 C   0  0  0  0  0
   -6.6264    2.7825    0.7760 Cl  0  0  0  0  0
    0.6725    2.1707   -1.1417 H   0  0  0  0  0
    1.3034    2.5492    0.4676 H   0  0  0  0  0
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    0.0937    0.5537    1.4169 H   0  0  0  0  0
    0.7887   -1.6035    0.1398 H   0  0  0  0  0
    0.1537   -1.8082   -1.5000 H   0  0  0  0  0
    2.5210   -0.9979   -1.5146 H   0  0  0  0  0
    1.4328    0.1409   -2.3173 H   0  0  0  0  0
    4.4749   -0.2238   -0.9338 H   0  0  0  0  0
    4.6551   -0.7992    2.1059 H   0  0  0  0  0
    4.6747   -3.4897    0.5394 H   0  0  0  0  0
    6.4260   -4.9823   -0.3462 H   0  0  0  0  0
    9.2350   -1.7099   -0.3100 H   0  0  0  0  0
    7.4828   -0.2130    0.5732 H   0  0  0  0  0
   -2.3745    1.8398   -1.3572 H   0  0  0  0  0
   -4.3131    3.2771   -0.8162 H   0  0  0  0  0
   -6.0189    0.0980    1.5389 H   0  0  0  0  0
   -4.0547   -1.3289    1.0392 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
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  2 29  1  0  0  0
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  6  7  1  0  0  0
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  9 10  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3560809

>  <PubChem CID>
73330414

>  <Formula>
C20H18BrClN2O2

>  <Molecular Weight>
433.730000

>  <IUPAC Name>
(E)-3-(4-bromophenyl)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]prop-2-en-1-one

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CN(CCN1C(=O)C=CC2=CC=C(C=C2)Br)C(=O)C3=CC=C(C=C3)Cl

>  <Isomeric SMILES>
C1CN(CCN1C(=O)/C=C/C2=CC=C(C=C2)Br)C(=O)C3=CC=C(C=C3)Cl

>  <InChI Std. ID>
InChI=1S/C20H18BrClN2O2/c21-17-6-1-15(2-7-17)3-10-19(25)23-11-13-24(14-12-23)20(26)16-4-8-18(22)9-5-16/h1-10H,11-14H2/b10-3+

>  <InChI Key>
RTJCRZWNBVUVNL-XCVCLJGOSA-N

