
 CHEMBL3262882

 47 49  0  0  0  0  0  0  0  0999 V2000
   -0.1913    1.3263   -1.1811 C   0  0  0  0  0
   -1.6913    1.0488   -1.0275 C   0  0  0  0  0
   -2.2007    0.1734   -2.1039 N   0  0  0  0  0
   -1.4076   -1.0442   -2.3361 C   0  0  0  0  0
    0.0980   -0.7404   -2.4569 C   0  0  0  0  0
    0.5484    0.0716   -1.3213 N   0  0  0  0  0
    1.3293   -0.3635   -0.2617 C   0  0  0  0  0
    1.4346    0.2995    0.7738 O   0  0  0  0  0
    2.0962   -1.6717   -0.3940 C   0  0  0  0  0
    3.4116   -1.5199   -1.1211 C   0  0  0  0  0
    4.3895   -0.6366   -0.6379 C   0  0  0  0  0
    5.6197   -0.5135   -1.2851 C   0  0  0  0  0
    5.8892   -1.2749   -2.4195 C   0  0  0  0  0
    4.9287   -2.1595   -2.9068 C   0  0  0  0  0
    3.6967   -2.2844   -2.2603 C   0  0  0  0  0
   -3.5419    0.1362   -2.4647 C   0  0  0  0  0
   -4.0979   -0.8571   -2.9232 O   0  0  0  0  0
   -4.2736    1.4223   -2.3397 C   0  0  0  0  0
   -5.5951    1.4501   -2.1127 C   0  0  0  0  0
   -6.3623    2.6998   -1.9986 C   0  0  0  0  0
   -7.4604    2.7512   -1.1297 C   0  0  0  0  0
   -8.2126    3.9261   -0.9961 C   0  0  0  0  0
   -7.8771    5.0603   -1.7419 C   0  0  0  0  0
   -6.7987    5.0104   -2.6263 C   0  0  0  0  0
   -6.0530    3.8358   -2.7596 C   0  0  0  0  0
   -8.7503    6.5457   -1.6233 Cl  0  0  0  0  0
   -9.5409    3.9086    0.1096 Cl  0  0  0  0  0
   -0.0103    1.9124   -2.0902 H   0  0  0  0  0
    0.1683    1.9168   -0.3332 H   0  0  0  0  0
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   -1.8854    0.5243   -0.0835 H   0  0  0  0  0
   -1.5927   -1.7163   -1.4891 H   0  0  0  0  0
   -1.7541   -1.5479   -3.2452 H   0  0  0  0  0
    0.6604   -1.6687   -2.5536 H   0  0  0  0  0
    0.2837   -0.1507   -3.3629 H   0  0  0  0  0
    1.4658   -2.4460   -0.8400 H   0  0  0  0  0
    2.3062   -2.0377    0.6200 H   0  0  0  0  0
    4.1992   -0.0395    0.2532 H   0  0  0  0  0
    6.3686    0.1733   -0.8989 H   0  0  0  0  0
    6.8496   -1.1828   -2.9199 H   0  0  0  0  0
    5.1434   -2.7584   -3.7881 H   0  0  0  0  0
    2.9679   -2.9903   -2.6507 H   0  0  0  0  0
   -3.6946    2.3244   -2.4831 H   0  0  0  0  0
   -6.1458    0.5207   -1.9759 H   0  0  0  0  0
   -7.7300    1.8763   -0.5409 H   0  0  0  0  0
   -6.5330    5.8815   -3.2208 H   0  0  0  0  0
   -5.2326    3.8230   -3.4741 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
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  7  9  1  0  0  0
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  9 36  1  0  0  0
  9 37  1  0  0  0
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 10 15  1  0  0  0
 11 12  1  0  0  0
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 12 13  2  0  0  0
 12 39  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3262882

>  <PubChem CID>
86579938

>  <Formula>
C21H20Cl2N2O2

>  <Molecular Weight>
403.303000

>  <IUPAC Name>
(E)-3-(3,4-dichlorophenyl)-1-[4-(2-phenylacetyl)piperazin-1-yl]prop-2-en-1-one

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CN(CCN1C(=O)CC2=CC=CC=C2)C(=O)C=CC3=CC(=C(C=C3)Cl)Cl

>  <Isomeric SMILES>
C1CN(CCN1C(=O)CC2=CC=CC=C2)C(=O)/C=C/C3=CC(=C(C=C3)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C21H20Cl2N2O2/c22-18-8-6-17(14-19(18)23)7-9-20(26)24-10-12-25(13-11-24)21(27)15-16-4-2-1-3-5-16/h1-9,14H,10-13,15H2/b9-7+

>  <InChI Key>
WDZLLVLOVVTTEO-VQHVLOKHSA-N

