
 CHEMBL520019

 43 46  0  0  0  0  0  0  0  0999 V2000
    0.6566    1.2247   -0.5853 C   0  0  0  0  0
   -0.8892    1.3011   -0.5470 C   0  0  0  0  0
   -1.5065    0.1086   -1.1448 N   0  0  0  0  0
   -0.9254   -1.1881   -0.7757 C   0  0  0  0  0
    0.6179   -1.1459   -0.8236 C   0  0  0  0  0
    1.2427   -0.0366   -0.0652 N   0  0  0  0  0
    1.0538   -0.1399    1.3958 C   0  0  0  0  0
    1.7655   -1.3534    2.0172 C   0  0  0  0  0
    1.5912   -1.4217    3.5201 C   0  0  0  0  0
    0.4715   -2.0832    4.0637 C   0  0  0  0  0
    0.3812   -2.1670    5.4584 C   0  0  0  0  0
    1.3287   -1.6165    6.3227 C   0  0  0  0  0
    2.4157   -0.9382    5.7503 C   0  0  0  0  0
    2.5487   -0.8390    4.3643 C   0  0  0  0  0
    3.5598   -0.2687    6.8275 Cl  0  0  0  0  0
    0.9818   -1.8713    7.6345 N   0  0  0  0  0
   -0.1336   -2.5601    7.5774 C   0  0  0  0  0
   -0.5404   -2.7535    6.2886 N   0  0  0  0  0
   -2.9036    0.1175   -1.1120 C   0  0  0  0  0
   -3.5641   -1.0400   -1.3012 N   0  0  0  0  0
   -4.9099   -1.0089   -1.2830 C   0  0  0  0  0
   -5.6380    0.1316   -1.0711 C   0  0  0  0  0
   -4.8918    1.2644   -0.8831 C   0  0  0  0  0
   -3.5456    1.2809   -0.9021 N   0  0  0  0  0
    0.9846    1.3413   -1.6274 H   0  0  0  0  0
    1.0800    2.0837   -0.0502 H   0  0  0  0  0
   -1.1859    2.2005   -1.1016 H   0  0  0  0  0
   -1.2185    1.4229    0.4929 H   0  0  0  0  0
   -1.2512   -1.4812    0.2309 H   0  0  0  0  0
   -1.2506   -1.9700   -1.4738 H   0  0  0  0  0
    1.0229   -2.1125   -0.5070 H   0  0  0  0  0
    0.9277   -1.0468   -1.8734 H   0  0  0  0  0
   -0.0077   -0.1575    1.6694 H   0  0  0  0  0
    1.4731    0.7630    1.8605 H   0  0  0  0  0
    2.8355   -1.3268    1.7749 H   0  0  0  0  0
    1.3842   -2.2911    1.5971 H   0  0  0  0  0
   -0.2832   -2.5322    3.4245 H   0  0  0  0  0
    3.4073   -0.3203    3.9453 H   0  0  0  0  0
   -0.6859   -2.9416    8.4263 H   0  0  0  0  0
   -1.3687   -3.2543    5.9987 H   0  0  0  0  0
   -5.3962   -1.9649   -1.4514 H   0  0  0  0  0
   -6.7178    0.1379   -1.0572 H   0  0  0  0  0
   -5.3624    2.2268   -0.7066 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 12  2  0  0  0
 11 18  1  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 14 38  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 18 40  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 41  1  0  0  0
 22 23  1  0  0  0
 22 42  1  0  0  0
 23 24  2  0  0  0
 23 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL520019

>  <PubChem CID>
25105310

>  <Formula>
C17H19ClN6

>  <Molecular Weight>
342.831000

>  <IUPAC Name>
4-chloro-6-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1H-benzimidazole

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCN1CCC2=CC3=C(C(=C2)Cl)N=CN3)C4=NC=CC=N4

>  <Isomeric SMILES>
C1CN(CCN1CCC2=CC3=C(C(=C2)Cl)N=CN3)C4=NC=CC=N4

>  <InChI Std. ID>
InChI=1S/C17H19ClN6/c18-14-10-13(11-15-16(14)22-12-21-15)2-5-23-6-8-24(9-7-23)17-19-3-1-4-20-17/h1,3-4,10-12H,2,5-9H2,(H,21,22)

>  <InChI Key>
CULFPNBQRAJNAL-UHFFFAOYSA-N

