
 CHEMBL271519

 46 48  0  0  0  0  0  0  0  0999 V2000
    2.6762    0.1295    2.4720 C   0  0  0  0  0
    2.7225    0.1078    0.9474 C   0  0  0  0  0
    3.4423    1.2537    0.3737 N   0  0  0  0  0
    2.7555    2.5414    0.6351 C   0  0  0  0  0
    3.4827    3.7477   -0.0069 C   0  0  0  0  0
    3.6505    3.5424   -1.4687 N   0  0  0  0  0
    4.3306    2.2630   -1.7586 C   0  0  0  0  0
    3.5746    1.0872   -1.0958 C   0  0  0  0  0
    4.1309    4.7079   -2.1055 C   0  0  0  0  0
    3.2905    5.8227   -2.3367 C   0  0  0  0  0
    3.7863    7.0226   -2.8703 C   0  0  0  0  0
    5.1318    7.1433   -3.2079 C   0  0  0  0  0
    5.9613    6.0308   -3.0558 C   0  0  0  0  0
    5.4696    4.8375   -2.5080 C   0  0  0  0  0
    5.7215    8.3306   -3.6936 N   0  0  0  0  0
    5.1567    9.5938   -3.6891 C   0  0  0  0  0
    4.0563    9.9046   -3.2495 O   0  0  0  0  0
    6.0312   10.6750   -4.2181 C   0  0  0  0  0
    6.0100   11.9206   -3.5783 C   0  0  0  0  0
    6.8141   12.9609   -4.0452 C   0  0  0  0  0
    7.6309   12.7629   -5.1580 C   0  0  0  0  0
    7.6434   11.5280   -5.8082 C   0  0  0  0  0
    6.8436   10.4814   -5.3421 C   0  0  0  0  0
    1.5840    5.7539   -2.0166 Cl  0  0  0  0  0
    2.2843   -0.8219    2.8467 H   0  0  0  0  0
    2.0217    0.9221    2.8473 H   0  0  0  0  0
    3.6749    0.2712    2.8982 H   0  0  0  0  0
    1.7020    0.0383    0.5508 H   0  0  0  0  0
    3.2429   -0.8139    0.6574 H   0  0  0  0  0
    2.7091    2.7307    1.7128 H   0  0  0  0  0
    1.7240    2.5034    0.2599 H   0  0  0  0  0
    2.9000    4.6484    0.2146 H   0  0  0  0  0
    4.4668    3.8734    0.4649 H   0  0  0  0  0
    4.3639    2.0929   -2.8414 H   0  0  0  0  0
    5.3589    2.2694   -1.3757 H   0  0  0  0  0
    2.5831    0.9902   -1.5583 H   0  0  0  0  0
    4.1302    0.1660   -1.3092 H   0  0  0  0  0
    3.0944    7.8459   -3.0190 H   0  0  0  0  0
    7.0135    6.0787   -3.3244 H   0  0  0  0  0
    6.1759    4.0247   -2.3703 H   0  0  0  0  0
    6.7018    8.2721   -3.9371 H   0  0  0  0  0
    5.3668   12.0802   -2.7150 H   0  0  0  0  0
    6.7963   13.9262   -3.5452 H   0  0  0  0  0
    8.2497   13.5780   -5.5266 H   0  0  0  0  0
    8.2674   11.3869   -6.6875 H   0  0  0  0  0
    6.8382    9.5382   -5.8814 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 24  1  0  0  0
 11 12  2  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 39  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 20 21  2  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 22 23  2  0  0  0
 22 45  1  0  0  0
 23 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL271519

>  <PubChem CID>
952858

>  <Formula>
C19H22ClN3O

>  <Molecular Weight>
343.855000

>  <IUPAC Name>
N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]benzamide

>  <XlogP>
4.100

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCN1CCN(CC1)C2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)Cl

>  <Isomeric SMILES>
CCN1CCN(CC1)C2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)Cl

>  <InChI Std. ID>
InChI=1S/C19H22ClN3O/c1-2-22-10-12-23(13-11-22)18-9-8-16(14-17(18)20)21-19(24)15-6-4-3-5-7-15/h3-9,14H,2,10-13H2,1H3,(H,21,24)

>  <InChI Key>
PUIFCTVMZJJWPO-UHFFFAOYSA-N

