
 MLS000566310

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.1205    1.6659   -2.3748 C   0  0  0  0  0
    0.2378    0.3945   -1.8110 C   0  0  0  0  0
    1.3622    0.0667   -1.0538 C   0  0  0  0  0
    2.3668    1.0212   -0.8574 C   0  0  0  0  0
    2.2462    2.2988   -1.4147 C   0  0  0  0  0
    1.1242    2.6166   -2.1812 C   0  0  0  0  0
    3.5483    0.7088   -0.0231 C   0  0  0  0  0
    3.9194    1.5171    0.8264 O   0  0  0  0  0
    4.1647   -0.4856   -0.3130 N   0  0  0  0  0
    5.3018   -0.8920    0.3351 C   0  0  0  0  0
    6.0634   -1.8871   -0.0532 N   0  0  0  0  0
    7.1311   -1.8810    0.8138 C   0  0  0  0  0
    8.2917   -2.6684    0.8143 C   0  0  0  0  0
    9.2496   -2.4542    1.8135 C   0  0  0  0  0
    9.0452   -1.4918    2.8069 C   0  0  0  0  0
    7.8932   -0.6965    2.8256 C   0  0  0  0  0
    6.9714   -0.9111    1.7988 C   0  0  0  0  0
    5.7945   -0.2951    1.4669 N   0  0  0  0  0
   -0.7610    1.9211   -2.9595 H   0  0  0  0  0
   -0.5563   -0.3358   -1.9506 H   0  0  0  0  0
    1.4308   -0.9174   -0.5949 H   0  0  0  0  0
    3.0215    3.0431   -1.2535 H   0  0  0  0  0
    1.0274    3.6071   -2.6189 H   0  0  0  0  0
    3.9075   -1.0326   -1.1235 H   0  0  0  0  0
    8.4445   -3.4121    0.0397 H   0  0  0  0  0
   10.1631   -3.0425    1.8130 H   0  0  0  0  0
    9.8017   -1.3499    3.5762 H   0  0  0  0  0
    7.7381    0.0561    3.5893 H   0  0  0  0  0
    5.3657    0.5023    1.9192 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  3  4  2  0  0  0
  3 21  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 22  1  0  0  0
  6 23  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 24  1  0  0  0
 10 11  2  0  0  0
 10 18  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  2  0  0  0
 14 26  1  0  0  0
 15 16  1  0  0  0
 15 27  1  0  0  0
 16 17  2  0  0  0
 16 28  1  0  0  0
 17 18  1  0  0  0
 18 29  1  0  0  0
M  END

>  <Chemical Name>
MLS000566310

>  <PubChem CID>
2302856

>  <Formula>
C14H11N3O

>  <Molecular Weight>
237.262000

>  <IUPAC Name>
N-(1H-benzimidazol-2-yl)benzamide

>  <XlogP>
2.800

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1=CC=C(C=C1)C(=O)NC2=NC3=CC=CC=C3N2

>  <Isomeric SMILES>
C1=CC=C(C=C1)C(=O)NC2=NC3=CC=CC=C3N2

>  <InChI Std. ID>
InChI=1S/C14H11N3O/c18-13(10-6-2-1-3-7-10)17-14-15-11-8-4-5-9-12(11)16-14/h1-9H,(H2,15,16,17,18)

>  <InChI Key>
LYLQJTSHZYGWBO-UHFFFAOYSA-N

