
 BDBM54304

 47 49  0  0  0  0  0  0  0  0999 V2000
    5.5851    0.0386    2.3901 C   0  0  0  0  0
    4.3764    0.9289    2.4678 C   0  0  0  0  0
    4.4631    2.2483    1.9907 C   0  0  0  0  0
    3.3650    3.1235    2.0381 C   0  0  0  0  0
    2.1517    2.6806    2.5947 C   0  0  0  0  0
    2.0652    1.3640    3.0772 C   0  0  0  0  0
    3.1613    0.4980    3.0129 C   0  0  0  0  0
    2.9339   -1.2571    3.7033 Br  0  0  0  0  0
    0.9448    3.5737    2.7086 C   0  0  0  0  0
    3.5634    4.8090    1.4662 S   0  0  0  0  0
    4.0693    4.5186   -0.2655 C   0  0  0  0  0
    4.2031    5.8269   -1.0163 C   0  0  0  0  0
    3.7316    6.0241   -2.1291 O   0  0  0  0  0
    4.9680    6.7203   -0.3301 O   0  0  0  0  0
    5.2412    7.9625   -0.9819 C   0  0  0  0  0
    6.6549    7.8952   -1.5336 C   0  0  0  0  0
    7.0301    6.9490   -2.2347 O   0  0  0  0  0
    7.5822    9.0287   -1.1586 C   0  0  0  0  0
    8.8170    8.4853   -0.5808 C   0  0  0  0  0
    9.8007    8.0633   -0.1312 N   0  0  0  0  0
    7.8424    9.8445   -2.3820 C   0  0  0  0  0
    7.2255   10.9685   -2.6945 N   0  0  0  0  0
    7.7805   11.3811   -3.8823 C   0  0  0  0  0
    7.5047   12.5169   -4.6559 C   0  0  0  0  0
    8.2289   12.7153   -5.8388 C   0  0  0  0  0
    9.2068   11.8017   -6.2408 C   0  0  0  0  0
    9.4911   10.6593   -5.4835 C   0  0  0  0  0
    8.7522   10.4854   -4.3114 C   0  0  0  0  0
    8.7571    9.5031   -3.3561 N   0  0  0  0  0
    6.4354    0.5546    1.9311 H   0  0  0  0  0
    5.3720   -0.8434    1.7777 H   0  0  0  0  0
    5.8964   -0.2735    3.3921 H   0  0  0  0  0
    5.4145    2.6010    1.5963 H   0  0  0  0  0
    1.1322    1.0137    3.5154 H   0  0  0  0  0
    0.0818    3.0332    3.1122 H   0  0  0  0  0
    0.6535    3.9545    1.7244 H   0  0  0  0  0
    1.1521    4.4106    3.3833 H   0  0  0  0  0
    3.3034    3.9139   -0.7606 H   0  0  0  0  0
    5.0283    3.9944   -0.3186 H   0  0  0  0  0
    5.1627    8.7427   -0.2179 H   0  0  0  0  0
    4.5392    8.2110   -1.7838 H   0  0  0  0  0
    7.1034    9.6655   -0.4090 H   0  0  0  0  0
    6.7461   13.2235   -4.3384 H   0  0  0  0  0
    8.0264   13.5921   -6.4491 H   0  0  0  0  0
    9.7576   11.9807   -7.1622 H   0  0  0  0  0
   10.2493    9.9501   -5.7979 H   0  0  0  0  0
    9.3405    8.6750   -3.3665 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  6  7  2  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 11 39  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 21  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 19 20  3  0  0  0
 21 22  2  0  0  0
 21 29  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 43  1  0  0  0
 25 26  2  0  0  0
 25 44  1  0  0  0
 26 27  1  0  0  0
 26 45  1  0  0  0
 27 28  2  0  0  0
 27 46  1  0  0  0
 28 29  1  0  0  0
 29 47  1  0  0  0
M  END

>  <Chemical Name>
BDBM54304

>  <PubChem CID>
40578200

>  <Formula>
C21H18BrN3O3S

>  <Molecular Weight>
472.357000

>  <IUPAC Name>
[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC(=C(C=C1Br)C)SCC(=O)OCC(=O)C(C#N)C2=NC3=CC=CC=C3N2

>  <Isomeric SMILES>
CC1=CC(=C(C=C1Br)C)SCC(=O)OCC(=O)C(C#N)C2=NC3=CC=CC=C3N2

>  <InChI Std. ID>
InChI=1S/C21H18BrN3O3S/c1-12-8-19(13(2)7-15(12)22)29-11-20(27)28-10-18(26)14(9-23)21-24-16-5-3-4-6-17(16)25-21/h3-8,14H,10-11H2,1-2H3,(H,24,25)

>  <InChI Key>
FWUWEEVQZWOUJS-UHFFFAOYSA-N

