
 BDBM46570

 47 49  0  0  0  0  0  0  0  0999 V2000
    3.0292    1.5843   -7.5135 C   0  0  0  0  0
    4.0513    1.4995   -6.4190 C   0  0  0  0  0
    4.2681    2.5810   -5.5560 C   0  0  0  0  0
    5.2572    2.5268   -4.5612 C   0  0  0  0  0
    6.0659    1.3822   -4.4405 C   0  0  0  0  0
    5.8445    0.3029   -5.3106 C   0  0  0  0  0
    4.8517    0.3623   -6.2907 C   0  0  0  0  0
    7.1700    1.2819   -3.4224 C   0  0  0  0  0
    5.4752    3.9655   -3.5215 S   0  0  0  0  0
    4.3070    3.5377   -2.1865 C   0  0  0  0  0
    4.3689    4.5561   -1.0696 C   0  0  0  0  0
    4.4452    4.2737    0.1211 O   0  0  0  0  0
    4.3020    5.8373   -1.5241 O   0  0  0  0  0
    4.5185    6.8518   -0.5430 C   0  0  0  0  0
    6.0072    7.1271   -0.3683 C   0  0  0  0  0
    6.6273    7.7718   -1.2222 O   0  0  0  0  0
    6.6979    6.4857    0.8208 C   0  0  0  0  0
    7.3406    5.2364    0.3917 C   0  0  0  0  0
    7.8575    4.2669    0.0234 N   0  0  0  0  0
    7.7120    7.4443    1.3722 C   0  0  0  0  0
    7.5994    8.1360    2.4914 N   0  0  0  0  0
    8.7528    8.8801    2.5883 C   0  0  0  0  0
    9.1554    9.7929    3.5737 C   0  0  0  0  0
   10.3986   10.4254    3.4366 C   0  0  0  0  0
   11.2243   10.1525    2.3430 C   0  0  0  0  0
   10.8371    9.2477    1.3482 C   0  0  0  0  0
    9.5919    8.6365    1.5083 C   0  0  0  0  0
    8.9036    7.7353    0.7395 N   0  0  0  0  0
    2.2567    2.3236   -7.2776 H   0  0  0  0  0
    2.5273    0.6205   -7.6495 H   0  0  0  0  0
    3.5114    1.8703   -8.4536 H   0  0  0  0  0
    3.6672    3.4813   -5.6708 H   0  0  0  0  0
    6.4583   -0.5930   -5.2409 H   0  0  0  0  0
    4.7167   -0.4834   -6.9620 H   0  0  0  0  0
    7.7158    0.3367   -3.5155 H   0  0  0  0  0
    6.7616    1.3256   -2.4081 H   0  0  0  0  0
    7.8965    2.0886   -3.5637 H   0  0  0  0  0
    4.5835    2.5632   -1.7712 H   0  0  0  0  0
    3.2817    3.4857   -2.5635 H   0  0  0  0  0
    4.0366    6.6230    0.4136 H   0  0  0  0  0
    4.0500    7.7719   -0.9088 H   0  0  0  0  0
    5.9572    6.2843    1.6021 H   0  0  0  0  0
    8.5115   10.0012    4.4205 H   0  0  0  0  0
   10.7229   11.1374    4.1920 H   0  0  0  0  0
   12.1863   10.6549    2.2607 H   0  0  0  0  0
   11.4764    9.0381    0.4974 H   0  0  0  0  0
    9.2105    7.3660   -0.1514 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  7 34  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 10 39  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 20  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 18 19  3  0  0  0
 20 21  2  0  0  0
 20 28  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 43  1  0  0  0
 24 25  2  0  0  0
 24 44  1  0  0  0
 25 26  1  0  0  0
 25 45  1  0  0  0
 26 27  2  0  0  0
 26 46  1  0  0  0
 27 28  1  0  0  0
 28 47  1  0  0  0
M  END

>  <Chemical Name>
BDBM46570

>  <PubChem CID>
40623375

>  <Formula>
C21H19N3O3S

>  <Molecular Weight>
393.461000

>  <IUPAC Name>
[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl] 2-(2,5-dimethylphenyl)sulfanylacetate

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC(=C(C=C1)C)SCC(=O)OCC(=O)C(C#N)C2=NC3=CC=CC=C3N2

>  <Isomeric SMILES>
CC1=CC(=C(C=C1)C)SCC(=O)OCC(=O)C(C#N)C2=NC3=CC=CC=C3N2

>  <InChI Std. ID>
InChI=1S/C21H19N3O3S/c1-13-7-8-14(2)19(9-13)28-12-20(26)27-11-18(25)15(10-22)21-23-16-5-3-4-6-17(16)24-21/h3-9,15H,11-12H2,1-2H3,(H,23,24)

>  <InChI Key>
BGCNMYPMRYTVLQ-UHFFFAOYSA-N

