
 CHEMBL3262892

 51 53  0  0  0  0  0  0  0  0999 V2000
    3.3866    1.2934    1.3073 C   0  0  0  0  0
    3.8337    0.3322    0.2422 C   0  0  0  0  0
    4.0080    0.7287   -1.0934 C   0  0  0  0  0
    4.4695   -0.1779   -2.0524 C   0  0  0  0  0
    4.7492   -1.4985   -1.6955 C   0  0  0  0  0
    4.5203   -1.9256   -0.3854 C   0  0  0  0  0
    4.0897   -1.0075    0.5833 C   0  0  0  0  0
    4.8185   -3.3164    0.0404 C   0  0  0  0  0
    5.4220   -3.4616    1.1020 O   0  0  0  0  0
    4.4361   -4.3915   -0.7682 N   0  0  0  0  0
    3.2623   -4.3540   -1.6639 C   0  0  0  0  0
    3.3655   -5.4093   -2.7808 C   0  0  0  0  0
    3.6036   -6.7331   -2.1943 N   0  0  0  0  0
    4.8235   -6.7818   -1.3843 C   0  0  0  0  0
    4.7785   -5.7354   -0.2632 C   0  0  0  0  0
    2.5616   -7.5655   -1.8141 C   0  0  0  0  0
    2.6088   -8.3205   -0.8453 O   0  0  0  0  0
    1.3664   -7.5392   -2.6905 C   0  0  0  0  0
    0.1553   -7.7737   -2.1669 C   0  0  0  0  0
   -1.0172   -7.9043   -3.0255 C   0  0  0  0  0
   -1.7433   -6.7883   -3.4490 C   0  0  0  0  0
   -2.8497   -6.9570   -4.2859 C   0  0  0  0  0
   -3.2468   -8.2332   -4.6917 C   0  0  0  0  0
   -2.5073   -9.3436   -4.2884 C   0  0  0  0  0
   -1.3998   -9.1799   -3.4538 C   0  0  0  0  0
   -4.3443   -8.2790   -5.5081 O   0  0  0  0  0
   -5.1087   -9.4782   -5.4287 C   0  0  0  0  0
    3.6744    2.3438   -1.6067 Cl  0  0  0  0  0
    4.0555    2.1596    1.3468 H   0  0  0  0  0
    3.4043    0.8293    2.2993 H   0  0  0  0  0
    2.3634    1.6284    1.1132 H   0  0  0  0  0
    4.6256    0.1434   -3.0795 H   0  0  0  0  0
    5.1478   -2.1833   -2.4387 H   0  0  0  0  0
    3.9687   -1.3425    1.6131 H   0  0  0  0  0
    3.1145   -3.3699   -2.1070 H   0  0  0  0  0
    2.3848   -4.5523   -1.0348 H   0  0  0  0  0
    2.4569   -5.3902   -3.3881 H   0  0  0  0  0
    4.2127   -5.1854   -3.4382 H   0  0  0  0  0
    4.9776   -7.7822   -0.9713 H   0  0  0  0  0
    5.6647   -6.5697   -2.0599 H   0  0  0  0  0
    4.0157   -6.0024    0.4784 H   0  0  0  0  0
    5.7467   -5.7083    0.2484 H   0  0  0  0  0
    1.5249   -7.4097   -3.7537 H   0  0  0  0  0
    0.0110   -7.9482   -1.1034 H   0  0  0  0  0
   -1.4603   -5.7889   -3.1322 H   0  0  0  0  0
   -3.4171   -6.0884   -4.6143 H   0  0  0  0  0
   -2.7559  -10.3470   -4.6174 H   0  0  0  0  0
   -0.8275  -10.0533   -3.1485 H   0  0  0  0  0
   -6.0305   -9.3260   -5.9968 H   0  0  0  0  0
   -5.3861   -9.7012   -4.3917 H   0  0  0  0  0
   -4.5778  -10.3212   -5.8824 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  4  5  2  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 34  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  2  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 22 23  2  0  0  0
 22 46  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 47  1  0  0  0
 25 48  1  0  0  0
 26 27  1  0  0  0
 27 49  1  0  0  0
 27 50  1  0  0  0
 27 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3262892

>  <PubChem CID>
86579984

>  <Formula>
C22H23ClN2O3

>  <Molecular Weight>
398.887000

>  <IUPAC Name>
(E)-1-[4-(4-chloro-3-methylbenzoyl)piperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=C(C=CC(=C1)C(=O)N2CCN(CC2)C(=O)C=CC3=CC=C(C=C3)OC)Cl

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)C(=O)N2CCN(CC2)C(=O)/C=C/C3=CC=C(C=C3)OC)Cl

>  <InChI Std. ID>
InChI=1S/C22H23ClN2O3/c1-16-15-18(6-9-20(16)23)22(27)25-13-11-24(12-14-25)21(26)10-5-17-3-7-19(28-2)8-4-17/h3-10,15H,11-14H2,1-2H3/b10-5+

>  <InChI Key>
SUFWNATZTNAVJS-BJMVGYQFSA-N

