
 CHEMBL51536

 46 48  0  0  0  0  0  0  0  0999 V2000
   10.2490    1.9547   -7.2201 C   0  0  0  0  0
   10.4888    1.3875   -5.8516 C   0  0  0  0  0
   11.0833    2.1701   -4.8548 C   0  0  0  0  0
   11.3424    1.6311   -3.5922 C   0  0  0  0  0
   11.0102    0.3018   -3.3105 C   0  0  0  0  0
   10.4415   -0.4936   -4.3134 C   0  0  0  0  0
   10.1851    0.0484   -5.5769 C   0  0  0  0  0
   11.3260   -0.2371   -1.9580 C   0  0  0  0  0
   12.2143    0.2677   -1.2807 O   0  0  0  0  0
   10.5631   -1.2970   -1.5314 N   0  0  0  0  0
   10.7596   -1.8838   -0.2425 C   0  0  0  0  0
   10.0816   -3.1710   -0.2872 N   0  0  0  0  0
   10.0103   -3.7492    1.0798 C   0  0  0  0  0
    9.3281   -5.1405    1.1097 C   0  0  0  0  0
    9.9923   -6.0681    0.1642 N   0  0  0  0  0
   10.1065   -5.5028   -1.1939 C   0  0  0  0  0
   10.8195   -4.1351   -1.1446 C   0  0  0  0  0
    9.4785   -7.3808    0.2575 C   0  0  0  0  0
    8.4611   -7.8426   -0.5977 C   0  0  0  0  0
    7.9511   -9.1416   -0.4973 C   0  0  0  0  0
    8.4440  -10.0132    0.4670 C   0  0  0  0  0
    9.4468   -9.5852    1.3335 C   0  0  0  0  0
    9.9586   -8.2850    1.2329 C   0  0  0  0  0
   11.2315   -7.8490    2.3267 Cl  0  0  0  0  0
   10.0995    3.0386   -7.1748 H   0  0  0  0  0
    9.3485    1.5213   -7.6678 H   0  0  0  0  0
   11.1052    1.7440   -7.8682 H   0  0  0  0  0
   11.3552    3.2044   -5.0545 H   0  0  0  0  0
   11.8096    2.2498   -2.8287 H   0  0  0  0  0
   10.2229   -1.5434   -4.1412 H   0  0  0  0  0
    9.7564   -0.5846   -6.3514 H   0  0  0  0  0
    9.6924   -1.5211   -1.9854 H   0  0  0  0  0
   10.2862   -1.2110    0.4823 H   0  0  0  0  0
   11.8271   -1.9562   -0.0036 H   0  0  0  0  0
    9.4392   -3.0777    1.7324 H   0  0  0  0  0
   11.0195   -3.8392    1.5054 H   0  0  0  0  0
    9.3787   -5.5235    2.1358 H   0  0  0  0  0
    8.2677   -5.0309    0.8470 H   0  0  0  0  0
   10.6852   -6.1792   -1.8344 H   0  0  0  0  0
    9.1189   -5.3568   -1.6489 H   0  0  0  0  0
   11.8470   -4.2693   -0.7804 H   0  0  0  0  0
   10.8808   -3.7601   -2.1729 H   0  0  0  0  0
    8.0293   -7.1916   -1.3515 H   0  0  0  0  0
    7.1651   -9.4667   -1.1748 H   0  0  0  0  0
    8.0495  -11.0230    0.5438 H   0  0  0  0  0
    9.8341  -10.2695    2.0836 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  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 29  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 30  1  0  0  0
  7 31  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 11 34  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 16 40  1  0  0  0
 17 41  1  0  0  0
 17 42  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 20 21  2  0  0  0
 20 44  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
M  END

>  <Chemical Name>
CHEMBL51536

>  <PubChem CID>
10617381

>  <Formula>
C19H22ClN3O

>  <Molecular Weight>
343.855000

>  <IUPAC Name>
N-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-methylbenzamide

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC=C(C=C1)C(=O)NCN2CCN(CC2)C3=CC=CC=C3Cl

>  <Isomeric SMILES>
CC1=CC=C(C=C1)C(=O)NCN2CCN(CC2)C3=CC=CC=C3Cl

>  <InChI Std. ID>
InChI=1S/C19H22ClN3O/c1-15-6-8-16(9-7-15)19(24)21-14-22-10-12-23(13-11-22)18-5-3-2-4-17(18)20/h2-9H,10-14H2,1H3,(H,21,24)

>  <InChI Key>
AUCTYGBZIOGIIA-UHFFFAOYSA-N

