
 CHEMBL3561399

 45 47  0  0  0  0  0  0  0  0999 V2000
    0.5407    1.2573   -1.5366 C   0  0  0  0  0
   -0.6194    1.1371   -0.5366 C   0  0  0  0  0
   -1.1310   -0.2752   -0.4568 N   0  0  0  0  0
   -0.0583   -1.3109   -0.3088 C   0  0  0  0  0
    1.0610   -1.0999   -1.3438 C   0  0  0  0  0
    1.5764    0.2696   -1.2372 N   0  0  0  0  0
    2.4986    0.6140   -0.2507 C   0  0  0  0  0
    2.4791    1.6800    0.3561 O   0  0  0  0  0
    3.5368   -0.4072    0.0275 C   0  0  0  0  0
    4.0727   -0.5277    1.2515 C   0  0  0  0  0
    5.0937   -1.5330    1.5804 C   0  0  0  0  0
    5.1151   -2.0943    2.8643 C   0  0  0  0  0
    6.0693   -3.0590    3.2052 C   0  0  0  0  0
    7.0159   -3.4588    2.2642 C   0  0  0  0  0
    7.0249   -2.8941    0.9929 C   0  0  0  0  0
    6.0726   -1.9286    0.6564 C   0  0  0  0  0
    8.2985   -4.7709    2.7158 Br  0  0  0  0  0
   -2.4991   -0.4939    0.5411 S   0  0  0  0  0
   -3.4701    0.5217    0.1945 O   0  0  0  0  0
   -2.8448   -1.8998    0.5207 O   0  0  0  0  0
   -1.8939   -0.1163    2.1783 C   0  0  0  0  0
   -1.9848    1.1945    2.6614 C   0  0  0  0  0
   -1.5233    1.4919    3.9451 C   0  0  0  0  0
   -0.9970    0.4762    4.7437 C   0  0  0  0  0
   -0.9331   -0.8371    4.2748 C   0  0  0  0  0
   -1.3909   -1.1391    2.9898 C   0  0  0  0  0
   -0.3774    0.8806    6.4833 Br  0  0  0  0  0
    0.1879    1.0714   -2.5580 H   0  0  0  0  0
    0.9619    2.2683   -1.5101 H   0  0  0  0  0
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    0.3663   -1.2583    0.6987 H   0  0  0  0  0
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    1.8475   -1.8428   -1.1917 H   0  0  0  0  0
    0.6757   -1.2334   -2.3618 H   0  0  0  0  0
    3.8400   -1.0283   -0.8049 H   0  0  0  0  0
    3.7353    0.1119    2.0659 H   0  0  0  0  0
    4.3827   -1.7950    3.6115 H   0  0  0  0  0
    6.0644   -3.4900    4.2028 H   0  0  0  0  0
    7.7677   -3.1915    0.2567 H   0  0  0  0  0
    6.1143   -1.4855   -0.3356 H   0  0  0  0  0
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   -1.5831    2.5132    4.3139 H   0  0  0  0  0
   -0.5375   -1.6298    4.9053 H   0  0  0  0  0
   -1.3545   -2.1664    2.6339 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3561399

>  <PubChem CID>
71295907

>  <Formula>
C19H18Br2N2O3S

>  <Molecular Weight>
514.232000

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

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C19H18Br2N2O3S/c20-16-4-1-15(2-5-16)3-10-19(24)22-11-13-23(14-12-22)27(25,26)18-8-6-17(21)7-9-18/h1-10H,11-14H2/b10-3+

>  <InChI Key>
XCMSDJXXCVZPIC-XCVCLJGOSA-N

