
 CHEMBL522639

 43 46  0  0  0  0  0  0  0  0999 V2000
    0.8920    0.9528   -0.9448 C   0  0  0  0  0
   -0.5679    1.1806   -1.3928 C   0  0  0  0  0
   -1.1269   -0.0318   -2.0037 N   0  0  0  0  0
   -0.8885   -1.2944   -1.2889 C   0  0  0  0  0
    0.5762   -1.4057   -0.7921 C   0  0  0  0  0
    1.1014   -0.2205   -0.0652 N   0  0  0  0  0
    0.4478   -0.0924    1.2529 C   0  0  0  0  0
    0.9685    1.0808    2.1053 C   0  0  0  0  0
    0.3141    1.1287    3.4713 C   0  0  0  0  0
    1.0829    0.8947    4.6252 C   0  0  0  0  0
    0.4199    0.9555    5.8544 C   0  0  0  0  0
   -0.9377    1.2286    5.9796 C   0  0  0  0  0
   -1.6967    1.4657    4.8269 C   0  0  0  0  0
   -1.0574    1.4185    3.5808 C   0  0  0  0  0
   -1.3213    1.2202    7.2993 N   0  0  0  0  0
   -0.2268    0.9531    7.9728 C   0  0  0  0  0
    0.8486    0.7882    7.1463 N   0  0  0  0  0
   -2.4443    0.1151   -2.4459 C   0  0  0  0  0
   -2.9579    1.3528   -2.5723 N   0  0  0  0  0
   -4.2260    1.4685   -3.0105 C   0  0  0  0  0
   -5.0129    0.3977   -3.3411 C   0  0  0  0  0
   -4.4146   -0.8249   -3.1907 C   0  0  0  0  0
   -3.1537   -0.9881   -2.7465 N   0  0  0  0  0
    1.5109    0.8113   -1.8416 H   0  0  0  0  0
    1.2834    1.8631   -0.4795 H   0  0  0  0  0
   -0.5624    2.0056   -2.1169 H   0  0  0  0  0
   -1.1716    1.4936   -0.5306 H   0  0  0  0  0
   -1.5690   -1.3795   -0.4319 H   0  0  0  0  0
   -1.0740   -2.1511   -1.9488 H   0  0  0  0  0
    0.6833   -2.3037   -0.1708 H   0  0  0  0  0
    1.2241   -1.5759   -1.6628 H   0  0  0  0  0
    0.6335   -1.0171    1.8166 H   0  0  0  0  0
   -0.6404   -0.0140    1.1504 H   0  0  0  0  0
    0.7737    2.0432    1.6184 H   0  0  0  0  0
    2.0576    1.0002    2.2128 H   0  0  0  0  0
    2.1443    0.6784    4.5664 H   0  0  0  0  0
   -2.7556    1.6836    4.9081 H   0  0  0  0  0
   -1.6495    1.6137    2.6888 H   0  0  0  0  0
   -0.1508    0.8681    9.0485 H   0  0  0  0  0
    1.7928    0.5806    7.4357 H   0  0  0  0  0
   -4.5960    2.4868   -3.0894 H   0  0  0  0  0
   -6.0267    0.5099   -3.6959 H   0  0  0  0  0
   -4.9417   -1.7427   -3.4294 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 11 12  2  0  0  0
 11 17  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 37  1  0  0  0
 14 38  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 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
 20 21  2  0  0  0
 20 41  1  0  0  0
 21 22  1  0  0  0
 21 42  1  0  0  0
 22 23  2  0  0  0
 22 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL522639

>  <PubChem CID>
44579933

>  <Formula>
C17H20N6

>  <Molecular Weight>
308.389000

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

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C17H20N6/c1-5-18-17(19-6-1)23-10-8-22(9-11-23)7-4-14-2-3-15-16(12-14)21-13-20-15/h1-3,5-6,12-13H,4,7-11H2,(H,20,21)

>  <InChI Key>
BYBGXCUBCMYKCQ-UHFFFAOYSA-N

