
 MLS000567024

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.6081   -0.1448   -0.1053 C   0  0  0  0  0
    2.3719   -1.5213   -0.1496 C   0  0  0  0  0
    1.0655   -2.0260   -0.1321 C   0  0  0  0  0
   -0.0028   -1.1206   -0.0714 C   0  0  0  0  0
    0.2622    0.2431   -0.0349 C   0  0  0  0  0
    1.5533    0.7741   -0.0469 C   0  0  0  0  0
   -0.9783    0.8270    0.0084 N   0  0  0  0  0
   -1.9271   -0.1706   -0.0046 C   0  0  0  0  0
   -1.3554   -1.3578   -0.0431 N   0  0  0  0  0
   -3.2965    0.1920    0.0357 C   0  0  0  0  0
   -4.0109    0.4843   -1.0700 C   0  0  0  0  0
   -3.5351    0.4580   -2.4166 C   0  0  0  0  0
   -2.6431   -0.3849   -3.0606 C   0  0  0  0  0
   -2.4528   -0.0620   -4.4361 C   0  0  0  0  0
   -3.2228    1.0082   -4.8226 C   0  0  0  0  0
   -4.1624    1.6163   -3.5349 S   0  0  0  0  0
   -3.9343    0.2824    1.3114 C   0  0  0  0  0
   -4.4653    0.4082    2.3360 N   0  0  0  0  0
    3.6334    0.2206   -0.1165 H   0  0  0  0  0
    3.2108   -2.2120   -0.1966 H   0  0  0  0  0
    0.8749   -3.0929   -0.1646 H   0  0  0  0  0
    1.7393    1.8420   -0.0129 H   0  0  0  0  0
   -1.1600    1.8201    0.0324 H   0  0  0  0  0
   -5.0493    0.7937   -0.9410 H   0  0  0  0  0
   -2.1437   -1.2171   -2.5765 H   0  0  0  0  0
   -1.7929   -0.5993   -5.1064 H   0  0  0  0  0
   -3.2861    1.4578   -5.8041 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  9  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  6 22  1  0  0  0
  7  8  1  0  0  0
  7 23  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
 10 17  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 24  1  0  0  0
 12 13  2  0  0  0
 12 16  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
 17 18  3  0  0  0
M  END

>  <Chemical Name>
MLS000567024

>  <PubChem CID>
5334847

>  <Formula>
C14H9N3S

>  <Molecular Weight>
251.307000

>  <IUPAC Name>
(E)-2-(1H-benzimidazol-2-yl)-3-thiophen-2-ylprop-2-enenitrile

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C2C(=C1)NC(=N2)C(=CC3=CC=CS3)C#N

>  <Isomeric SMILES>
C1=CC=C2C(=C1)NC(=N2)/C(=C/C3=CC=CS3)/C#N

>  <InChI Std. ID>
InChI=1S/C14H9N3S/c15-9-10(8-11-4-3-7-18-11)14-16-12-5-1-2-6-13(12)17-14/h1-8H,(H,16,17)/b10-8+

>  <InChI Key>
MDVSLHGZTWHJMW-CSKARUKUSA-N

