
 CHEMBL99452

 47 50  0  0  0  0  0  0  0  0999 V2000
    0.5956    3.9188   -6.3713 C   0  0  0  0  0
    1.8601    4.3732   -5.7965 N   0  0  0  0  0
    2.9829    4.0657   -6.7010 C   0  0  0  0  0
    4.3563    4.4003   -6.0749 C   0  0  0  0  0
    4.6113    3.7687   -4.7584 N   0  0  0  0  0
    3.4711    4.1090   -3.8766 C   0  0  0  0  0
    2.0751    3.7807   -4.4643 C   0  0  0  0  0
    4.7574    2.3217   -4.8507 C   0  0  0  0  0
    5.9596    2.0661   -5.5759 N   0  0  0  0  0
    6.1915    0.8646   -6.1984 C   0  0  0  0  0
    5.3485   -0.0326   -6.1760 O   0  0  0  0  0
    7.4033    0.7879   -6.8720 N   0  0  0  0  0
    7.7657   -0.2422   -7.7692 C   0  0  0  0  0
    7.0733   -1.3675   -8.1790 C   0  0  0  0  0
    7.6891   -2.2144   -9.1076 C   0  0  0  0  0
    8.9711   -1.9267   -9.6096 C   0  0  0  0  0
    9.6635   -0.7885   -9.1893 C   0  0  0  0  0
    9.0381    0.0351   -8.2722 C   0  0  0  0  0
    9.4937    1.2262   -7.6934 N   0  0  0  0  0
    8.5035    1.7021   -6.7952 C   0  0  0  0  0
    8.5791    2.6917   -6.0771 O   0  0  0  0  0
   10.7955    1.7720   -7.8842 C   0  0  0  0  0
   11.1772    2.4523   -9.1750 C   0  0  0  0  0
   11.0554    3.2559   -7.9169 C   0  0  0  0  0
   -0.2431    4.1967   -5.7242 H   0  0  0  0  0
    0.5739    2.8324   -6.5155 H   0  0  0  0  0
    0.4198    4.3968   -7.3411 H   0  0  0  0  0
    2.8750    4.6577   -7.6181 H   0  0  0  0  0
    2.9650    3.0099   -6.9993 H   0  0  0  0  0
    5.1515    4.1532   -6.7883 H   0  0  0  0  0
    4.4244    5.4891   -5.9435 H   0  0  0  0  0
    3.5855    3.6115   -2.9054 H   0  0  0  0  0
    3.5171    5.1850   -3.6605 H   0  0  0  0  0
    1.9461    2.6914   -4.5010 H   0  0  0  0  0
    1.3164    4.1687   -3.7738 H   0  0  0  0  0
    3.9122    1.8121   -5.3242 H   0  0  0  0  0
    4.8986    1.8827   -3.8561 H   0  0  0  0  0
    6.7407    2.6913   -5.4032 H   0  0  0  0  0
    6.0836   -1.6056   -7.8034 H   0  0  0  0  0
    7.1668   -3.1071   -9.4468 H   0  0  0  0  0
    9.4250   -2.5987  -10.3347 H   0  0  0  0  0
   10.6495   -0.5641   -9.5797 H   0  0  0  0  0
   11.5631    1.1728   -7.3990 H   0  0  0  0  0
   10.4153    2.5934   -9.9333 H   0  0  0  0  0
   12.1709    2.2745   -9.5684 H   0  0  0  0  0
   11.9622    3.6150   -7.4442 H   0  0  0  0  0
   10.2161    3.9355   -7.8252 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  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  6 33  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 20  1  0  0  0
 12 13  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 15 16  2  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 17 18  2  0  0  0
 17 42  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 22 24  1  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
 23 24  1  0  0  0
 23 44  1  0  0  0
 23 45  1  0  0  0
 24 46  1  0  0  0
 24 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL99452

>  <PubChem CID>
10687803

>  <Formula>
C17H23N5O2

>  <Molecular Weight>
329.404000

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

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C17H23N5O2/c1-19-8-10-20(11-9-19)12-18-16(23)22-15-5-3-2-4-14(15)21(17(22)24)13-6-7-13/h2-5,13H,6-12H2,1H3,(H,18,23)

>  <InChI Key>
CLWVDIOYXBAMQX-UHFFFAOYSA-N

