
 CHEMBL549575

 44 47  0  0  0  0  0  0  0  0999 V2000
    5.3203    3.2869    6.1836 C   0  0  0  0  0
    5.0781    3.1848    4.7040 C   0  0  0  0  0
    3.8789    3.4958    4.1747 C   0  0  0  0  0
    3.6993    3.3764    2.7799 C   0  0  0  0  0
    2.6628    3.5991    2.0014 N   0  0  0  0  0
    3.0927    3.2902    0.7366 C   0  0  0  0  0
    4.4102    2.8744    0.7374 C   0  0  0  0  0
    4.7893    2.9401    2.0614 N   0  0  0  0  0
    6.0047    2.6428    2.6699 C   0  0  0  0  0
    6.1642    2.7543    3.9586 N   0  0  0  0  0
    5.2826    2.4172   -0.3732 C   0  0  0  0  0
    6.4946    3.2345   -0.4999 N   0  0  0  0  0
    6.1840    4.6142   -0.9593 C   0  0  0  0  0
    7.4485    5.4782   -1.1894 C   0  0  0  0  0
    8.3747    4.8038   -2.1294 N   0  0  0  0  0
    8.7076    3.4340   -1.6893 C   0  0  0  0  0
    7.4134    2.6132   -1.4884 C   0  0  0  0  0
    9.4458    5.6369   -2.4943 C   0  0  0  0  0
    9.2127    6.6536   -3.4357 C   0  0  0  0  0
   10.2291    7.5277   -3.8330 C   0  0  0  0  0
   11.4995    7.3978   -3.2833 C   0  0  0  0  0
   11.7584    6.4009   -2.3485 C   0  0  0  0  0
   10.7377    5.5250   -1.9614 C   0  0  0  0  0
   12.7545    8.4749   -3.7575 Cl  0  0  0  0  0
    6.1460    3.9762    6.3863 H   0  0  0  0  0
    5.5795    2.3051    6.5927 H   0  0  0  0  0
    4.4398    3.6523    6.7227 H   0  0  0  0  0
    3.0428    3.8296    4.7781 H   0  0  0  0  0
    2.4275    3.3776   -0.1135 H   0  0  0  0  0
    6.8449    2.3013    2.0467 H   0  0  0  0  0
    4.7176    2.4014   -1.3143 H   0  0  0  0  0
    5.5613    1.3764   -0.1602 H   0  0  0  0  0
    5.5691    5.1291   -0.2119 H   0  0  0  0  0
    5.6067    4.5792   -1.8934 H   0  0  0  0  0
    7.1283    6.4503   -1.5831 H   0  0  0  0  0
    7.9514    5.6537   -0.2291 H   0  0  0  0  0
    9.3237    2.9359   -2.4487 H   0  0  0  0  0
    9.2648    3.4468   -0.7437 H   0  0  0  0  0
    6.9083    2.4977   -2.4568 H   0  0  0  0  0
    7.6982    1.6124   -1.1432 H   0  0  0  0  0
    8.2250    6.7549   -3.8803 H   0  0  0  0  0
   10.0199    8.2992   -4.5685 H   0  0  0  0  0
   12.7473    6.2996   -1.9110 H   0  0  0  0  0
   10.9724    4.7721   -1.2161 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 10  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  4  8  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 29  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 30  1  0  0  0
 11 12  1  0  0  0
 11 31  1  0  0  0
 11 32  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 20 21  2  0  0  0
 20 42  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 43  1  0  0  0
 23 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL549575

>  <PubChem CID>
45270002

>  <Formula>
C18H20ClN5

>  <Molecular Weight>
341.843000

>  <IUPAC Name>
3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-7-methylimidazo[1,2-c]pyrimidine

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC2=NC=C(N2C=N1)CN3CCN(CC3)C4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
CC1=CC2=NC=C(N2C=N1)CN3CCN(CC3)C4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C18H20ClN5/c1-14-10-18-20-11-17(24(18)13-21-14)12-22-6-8-23(9-7-22)16-4-2-15(19)3-5-16/h2-5,10-11,13H,6-9,12H2,1H3

>  <InChI Key>
GCLBLMNPYFNSQW-UHFFFAOYSA-N

