
 CHEMBL99590

 50 53  0  0  0  0  0  0  0  0999 V2000
   11.5976   -1.2107   -3.0021 C   0  0  0  0  0
   10.2673   -1.5994   -3.4689 N   0  0  0  0  0
    9.2340   -1.2919   -2.4593 C   0  0  0  0  0
    8.8300    0.2027   -2.3621 C   0  0  0  0  0
    8.4700    0.8394   -3.6516 N   0  0  0  0  0
    9.5413    0.5534   -4.6274 C   0  0  0  0  0
    9.9314   -0.9403   -4.7463 C   0  0  0  0  0
    7.1344    0.3782   -4.0961 C   0  0  0  0  0
    6.5811    1.0647   -5.3639 C   0  0  0  0  0
    6.5104    2.5086   -5.2618 N   0  0  0  0  0
    5.5436    3.1382   -4.5122 C   0  0  0  0  0
    4.6402    2.4931   -3.9811 O   0  0  0  0  0
    5.6628    4.5231   -4.4547 N   0  0  0  0  0
    4.8182    5.3683   -3.6980 C   0  0  0  0  0
    3.7734    5.0691   -2.8420 C   0  0  0  0  0
    3.1085    6.1309   -2.2186 C   0  0  0  0  0
    3.4903    7.4634   -2.4578 C   0  0  0  0  0
    4.5434    7.7565   -3.3271 C   0  0  0  0  0
    5.1892    6.6933   -3.9294 C   0  0  0  0  0
    6.2620    6.7028   -4.8292 N   0  0  0  0  0
    6.5714    5.3624   -5.1842 C   0  0  0  0  0
    7.4501    4.9928   -5.9545 O   0  0  0  0  0
    6.8396    7.8879   -5.3712 C   0  0  0  0  0
    7.7516    8.7535   -4.5374 C   0  0  0  0  0
    8.2999    8.0095   -5.7161 C   0  0  0  0  0
   12.3560   -1.4738   -3.7482 H   0  0  0  0  0
   11.8567   -1.7629   -2.0917 H   0  0  0  0  0
   11.6872   -0.1411   -2.7882 H   0  0  0  0  0
    9.5539   -1.6477   -1.4717 H   0  0  0  0  0
    8.3435   -1.8856   -2.7017 H   0  0  0  0  0
    8.0077    0.3104   -1.6437 H   0  0  0  0  0
    9.6650    0.7680   -1.9286 H   0  0  0  0  0
    9.2856    0.9451   -5.6171 H   0  0  0  0  0
   10.4279    1.1266   -4.3260 H   0  0  0  0  0
    9.0984   -1.4909   -5.2013 H   0  0  0  0  0
   10.7635   -1.0437   -5.4539 H   0  0  0  0  0
    6.4230    0.5745   -3.2836 H   0  0  0  0  0
    7.1198   -0.7047   -4.2637 H   0  0  0  0  0
    5.5710    0.6855   -5.5578 H   0  0  0  0  0
    7.1883    0.8278   -6.2425 H   0  0  0  0  0
    7.3418    3.0447   -5.4952 H   0  0  0  0  0
    3.4629    4.0482   -2.6444 H   0  0  0  0  0
    2.2846    5.9217   -1.5390 H   0  0  0  0  0
    2.9592    8.2707   -1.9587 H   0  0  0  0  0
    4.8392    8.7833   -3.5102 H   0  0  0  0  0
    6.1566    8.4017   -6.0453 H   0  0  0  0  0
    8.0364    8.4059   -3.5509 H   0  0  0  0  0
    7.6443    9.8285   -4.6176 H   0  0  0  0  0
    8.5594    8.5757   -6.6038 H   0  0  0  0  0
    8.9533    7.1656   -5.5285 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 21  1  0  0  0
 13 14  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 16 17  2  0  0  0
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 17 18  1  0  0  0
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 20 23  1  0  0  0
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 23 25  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL99590

>  <PubChem CID>
10688750

>  <Formula>
C18H25N5O2

>  <Molecular Weight>
343.431000

>  <IUPAC Name>
3-cyclopropyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxobenzimidazole-1-carboxamide

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1CCN(CC1)CCNC(=O)N2C3=CC=CC=C3N(C2=O)C4CC4

>  <Isomeric SMILES>
CN1CCN(CC1)CCNC(=O)N2C3=CC=CC=C3N(C2=O)C4CC4

>  <InChI Std. ID>
InChI=1S/C18H25N5O2/c1-20-10-12-21(13-11-20)9-8-19-17(24)23-16-5-3-2-4-15(16)22(18(23)25)14-6-7-14/h2-5,14H,6-13H2,1H3,(H,19,24)

>  <InChI Key>
CAAUXNQASKNABQ-UHFFFAOYSA-N

