
 CHEMBL157322

 50 52  0  0  0  0  0  0  0  0999 V2000
    2.2779    1.2283    3.3308 C   0  0  0  0  0
    3.4848    0.9206    2.6422 O   0  0  0  0  0
    3.3960    0.8244    1.2804 C   0  0  0  0  0
    2.2282    0.5912    0.5557 C   0  0  0  0  0
    2.2746    0.5158   -0.8377 C   0  0  0  0  0
    3.4921    0.6574   -1.5079 C   0  0  0  0  0
    4.6762    0.8643   -0.7891 C   0  0  0  0  0
    4.6163    0.9552    0.6076 C   0  0  0  0  0
    5.9544    1.0016   -1.5538 C   0  0  0  0  0
    5.9289    1.1878   -2.7674 O   0  0  0  0  0
    7.1294    0.8835   -0.8413 N   0  0  0  0  0
    8.4330    1.0155   -1.4741 C   0  0  0  0  0
    9.0804   -0.3573   -1.7331 C   0  0  0  0  0
   10.4269   -0.2884   -2.3354 N   0  0  0  0  0
   11.0420   -1.6402   -2.4022 C   0  0  0  0  0
   10.3877   -2.6186   -3.4111 C   0  0  0  0  0
   10.2846   -2.0063   -4.7558 N   0  0  0  0  0
    9.6971   -0.6500   -4.7553 C   0  0  0  0  0
   10.4124    0.2502   -3.7203 C   0  0  0  0  0
    9.7759   -2.9151   -5.7103 C   0  0  0  0  0
    8.4130   -2.9390   -6.0589 C   0  0  0  0  0
    7.9088   -3.8556   -6.9878 C   0  0  0  0  0
    8.7562   -4.7785   -7.5908 C   0  0  0  0  0
   10.1100   -4.7830   -7.2653 C   0  0  0  0  0
   10.6161   -3.8647   -6.3372 C   0  0  0  0  0
   12.3214   -3.9177   -6.0240 Cl  0  0  0  0  0
    2.5308    1.4072    4.3807 H   0  0  0  0  0
    1.5773    0.3881    3.2969 H   0  0  0  0  0
    1.8206    2.1423    2.9364 H   0  0  0  0  0
    1.2685    0.4593    1.0455 H   0  0  0  0  0
    1.3623    0.3448   -1.4044 H   0  0  0  0  0
    3.5131    0.6035   -2.5952 H   0  0  0  0  0
    5.4985    1.1619    1.2027 H   0  0  0  0  0
    7.1152    0.5815    0.1216 H   0  0  0  0  0
    9.0559    1.6050   -0.7937 H   0  0  0  0  0
    8.3153    1.5810   -2.4022 H   0  0  0  0  0
    8.3930   -0.9765   -2.3208 H   0  0  0  0  0
    9.1679   -0.8555   -0.7574 H   0  0  0  0  0
   11.0522   -2.0952   -1.4040 H   0  0  0  0  0
   12.0984   -1.5136   -2.6760 H   0  0  0  0  0
   11.0011   -3.5268   -3.4419 H   0  0  0  0  0
    9.3934   -2.9120   -3.0525 H   0  0  0  0  0
    9.8134   -0.2000   -5.7487 H   0  0  0  0  0
    8.6275   -0.6716   -4.5206 H   0  0  0  0  0
   11.4554    0.3865   -4.0378 H   0  0  0  0  0
    9.9779    1.2548   -3.7414 H   0  0  0  0  0
    7.7064   -2.2554   -5.5976 H   0  0  0  0  0
    6.8496   -3.8466   -7.2338 H   0  0  0  0  0
    8.3646   -5.4898   -8.3127 H   0  0  0  0  0
   10.7724   -5.5017   -7.7410 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  5  6  2  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 33  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 18 44  1  0  0  0
 19 45  1  0  0  0
 19 46  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 22 23  2  0  0  0
 22 48  1  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 24 25  2  0  0  0
 24 50  1  0  0  0
 25 26  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL157322

>  <PubChem CID>
10948748

>  <Formula>
C20H24ClN3O2

>  <Molecular Weight>
373.881000

>  <IUPAC Name>
N-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-3-methoxybenzamide

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC=CC(=C1)C(=O)NCCN2CCN(CC2)C3=CC=CC=C3Cl

>  <Isomeric SMILES>
COC1=CC=CC(=C1)C(=O)NCCN2CCN(CC2)C3=CC=CC=C3Cl

>  <InChI Std. ID>
InChI=1S/C20H24ClN3O2/c1-26-17-6-4-5-16(15-17)20(25)22-9-10-23-11-13-24(14-12-23)19-8-3-2-7-18(19)21/h2-8,15H,9-14H2,1H3,(H,22,25)

>  <InChI Key>
AZSNMHBBOOLVAC-UHFFFAOYSA-N

