
 CHEMBL3401719

 28 30  0  0  0  0  0  0  0  0999 V2000
    3.6187   -2.4654    1.1492 C   0  0  0  0  0
    2.8707   -1.9330    2.2026 C   0  0  0  0  0
    1.6806   -1.2334    1.9584 C   0  0  0  0  0
    1.2512   -1.0804    0.6330 C   0  0  0  0  0
    2.0237   -1.6147   -0.3935 C   0  0  0  0  0
    3.2128   -2.3145   -0.1811 C   0  0  0  0  0
    1.3386   -1.2864   -1.5313 N   0  0  0  0  0
    0.1954   -0.6344   -1.1632 C   0  0  0  0  0
    0.1250   -0.4664    0.1357 N   0  0  0  0  0
   -0.9717   -0.0796   -2.3125 S   0  0  0  0  0
   -0.8327   -1.3309   -3.5395 C   0  0  0  0  0
    0.2690   -1.7223   -3.9164 O   0  0  0  0  0
   -2.0779   -1.8898   -4.1454 C   0  0  0  0  0
   -1.9242   -2.8391   -5.1697 C   0  0  0  0  0
   -3.0431   -3.3960   -5.7868 C   0  0  0  0  0
   -4.3254   -3.0211   -5.3958 C   0  0  0  0  0
   -4.4905   -2.0864   -4.3751 C   0  0  0  0  0
   -3.3731   -1.5232   -3.7496 C   0  0  0  0  0
   -2.8378   -4.5532   -7.0428 Cl  0  0  0  0  0
    4.5372   -3.0085    1.3671 H   0  0  0  0  0
    3.2120   -2.0653    3.2269 H   0  0  0  0  0
    1.0946   -0.8217    2.7725 H   0  0  0  0  0
    3.7926   -2.7260   -0.9995 H   0  0  0  0  0
    1.5856   -1.5248   -2.4846 H   0  0  0  0  0
   -0.9303   -3.1461   -5.4911 H   0  0  0  0  0
   -5.1976   -3.4534   -5.8797 H   0  0  0  0  0
   -5.4916   -1.7943   -4.0643 H   0  0  0  0  0
   -3.5495   -0.8022   -2.9549 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  3  4  2  0  0  0
  3 22  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 23  1  0  0  0
  7  8  1  0  0  0
  7 24  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 25  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 26  1  0  0  0
 17 18  2  0  0  0
 17 27  1  0  0  0
 18 28  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3401719

>  <PubChem CID>
118728642

>  <Formula>
C14H9ClN2OS

>  <Molecular Weight>
288.749000

>  <IUPAC Name>
S-(1H-benzimidazol-2-yl) 3-chlorobenzenecarbothioate

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C2C(=C1)NC(=N2)SC(=O)C3=CC(=CC=C3)Cl

>  <Isomeric SMILES>
C1=CC=C2C(=C1)NC(=N2)SC(=O)C3=CC(=CC=C3)Cl

>  <InChI Std. ID>
InChI=1S/C14H9ClN2OS/c15-10-5-3-4-9(8-10)13(18)19-14-16-11-6-1-2-7-12(11)17-14/h1-8H,(H,16,17)

>  <InChI Key>
UKVLJUXXPDQORF-UHFFFAOYSA-N

