
 CHEMBL347544

 34 36  0  0  0  0  0  0  0  0999 V2000
   -7.7047    1.5210    6.5266 C   0  0  0  0  0
   -8.7296    1.7946    5.6165 C   0  0  0  0  0
   -8.5255    1.6425    4.2404 C   0  0  0  0  0
   -7.2706    1.2053    3.7945 C   0  0  0  0  0
   -6.2635    0.9502    4.7215 C   0  0  0  0  0
   -6.4415    1.0947    6.0995 C   0  0  0  0  0
   -5.1903    0.5596    3.9568 N   0  0  0  0  0
   -5.6003    0.5531    2.6578 C   0  0  0  0  0
   -6.8382    0.9544    2.5161 N   0  0  0  0  0
   -4.5740    0.0139    1.3860 S   0  0  0  0  0
   -5.8040   -0.8536    0.3389 C   0  0  0  0  0
   -6.5257    0.0522   -0.6820 C   0  0  0  0  0
   -7.4284   -0.7746   -1.5802 C   0  0  0  0  0
   -7.1636   -0.8935   -2.9521 C   0  0  0  0  0
   -8.0127   -1.6415   -3.7743 C   0  0  0  0  0
   -9.1330   -2.2785   -3.2322 C   0  0  0  0  0
   -9.4091   -2.1707   -1.8713 C   0  0  0  0  0
   -8.5623   -1.4201   -1.0535 C   0  0  0  0  0
   -9.9674   -3.0069   -4.0351 O   0  0  0  0  0
   -7.6466   -1.7471   -5.4577 Cl  0  0  0  0  0
   -7.3722    1.0417   -0.1041 O   0  0  0  0  0
   -7.8932    1.6437    7.5919 H   0  0  0  0  0
   -9.7000    2.1275    5.9786 H   0  0  0  0  0
   -9.3169    1.8491    3.5286 H   0  0  0  0  0
   -5.6487    0.8840    6.8089 H   0  0  0  0  0
   -4.2782    0.2869    4.2866 H   0  0  0  0  0
   -6.5176   -1.3629    0.9967 H   0  0  0  0  0
   -5.2536   -1.6356   -0.1983 H   0  0  0  0  0
   -5.7828    0.5812   -1.2906 H   0  0  0  0  0
   -6.3035   -0.3905   -3.3878 H   0  0  0  0  0
  -10.2776   -2.6495   -1.4300 H   0  0  0  0  0
   -8.8022   -1.3152    0.0045 H   0  0  0  0  0
  -10.7237   -3.3165   -3.5120 H   0  0  0  0  0
   -7.1279    1.1501    0.8388 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  3  4  2  0  0  0
  3 24  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 25  1  0  0  0
  7  8  1  0  0  0
  7 26  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 27  1  0  0  0
 11 28  1  0  0  0
 12 21  1  0  0  0
 12 13  1  0  0  0
 12 29  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 30  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 31  1  0  0  0
 18 32  1  0  0  0
 19 33  1  0  0  0
 21 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL347544

>  <PubChem CID>
10829563

>  <Formula>
C15H13ClN2O2S

>  <Molecular Weight>
320.791000

>  <IUPAC Name>
4-[2-(1H-benzimidazol-2-ylsulfanyl)-1-hydroxyethyl]-2-chlorophenol

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C15H13ClN2O2S/c16-10-7-9(5-6-13(10)19)14(20)8-21-15-17-11-3-1-2-4-12(11)18-15/h1-7,14,19-20H,8H2,(H,17,18)

>  <InChI Key>
AEFQCNRZXOXLRB-UHFFFAOYSA-N

