
 CHEMBL359176

 37 39  0  0  0  0  0  0  0  0999 V2000
   11.7088   -2.3222   -3.1968 C   0  0  0  0  0
   11.1317   -1.1355   -3.7275 O   0  0  0  0  0
   10.4475   -0.3320   -2.8528 C   0  0  0  0  0
    9.8797    0.8039   -3.4493 C   0  0  0  0  0
    9.1552    1.6670   -2.6246 C   0  0  0  0  0
    8.9800    1.4478   -1.2616 C   0  0  0  0  0
    9.5605    0.3162   -0.6741 C   0  0  0  0  0
   10.2930   -0.5682   -1.4827 C   0  0  0  0  0
    8.2147    2.4384   -0.6951 N   0  0  0  0  0
    7.9347    3.2468   -1.6868 C   0  0  0  0  0
    8.4809    2.8363   -2.8664 N   0  0  0  0  0
    6.9766    4.6757   -1.6273 S   0  0  0  0  0
    6.6279    4.7383    0.1532 C   0  0  0  0  0
    5.7415    5.9277    0.4509 C   0  0  0  0  0
    6.2237    7.0217    0.7492 O   0  0  0  0  0
    4.2514    5.7937    0.3848 C   0  0  0  0  0
    3.4811    6.9106    0.7558 C   0  0  0  0  0
    2.0944    6.8365    0.7105 C   0  0  0  0  0
    1.4669    5.6644    0.3019 C   0  0  0  0  0
    2.2101    4.5547   -0.0705 C   0  0  0  0  0
    3.6072    4.6178   -0.0322 C   0  0  0  0  0
    0.1047    5.5980    0.2611 O   0  0  0  0  0
    1.3022    7.8953    1.0585 O   0  0  0  0  0
   12.1901   -2.8574   -4.0210 H   0  0  0  0  0
   10.9427   -2.9815   -2.7754 H   0  0  0  0  0
   12.4804   -2.0868   -2.4565 H   0  0  0  0  0
    9.9999    0.9925   -4.5110 H   0  0  0  0  0
    9.4383    0.1320    0.3876 H   0  0  0  0  0
   10.7295   -1.4377   -1.0018 H   0  0  0  0  0
    8.3896    3.3122   -3.7511 H   0  0  0  0  0
    7.5625    4.8679    0.7108 H   0  0  0  0  0
    6.1717    3.8128    0.5154 H   0  0  0  0  0
    3.9742    7.8253    1.0750 H   0  0  0  0  0
    1.7061    3.6474   -0.3917 H   0  0  0  0  0
    4.1595    3.7354   -0.3415 H   0  0  0  0  0
   -0.1950    6.4806    0.5586 H   0  0  0  0  0
    1.8794    8.6408    1.3019 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  5  6  2  0  0  0
  5 11  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 28  1  0  0  0
  8 29  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 11 30  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 31  1  0  0  0
 13 32  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 33  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 34  1  0  0  0
 21 35  1  0  0  0
 22 36  1  0  0  0
 23 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL359176

>  <PubChem CID>
2228665

>  <Formula>
C16H14N2O4S

>  <Molecular Weight>
330.358000

>  <IUPAC Name>
1-(3,4-dihydroxyphenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC2=C(C=C1)N=C(N2)SCC(=O)C3=CC(=C(C=C3)O)O

>  <Isomeric SMILES>
COC1=CC2=C(C=C1)N=C(N2)SCC(=O)C3=CC(=C(C=C3)O)O

>  <InChI Std. ID>
InChI=1S/C16H14N2O4S/c1-22-10-3-4-11-12(7-10)18-16(17-11)23-8-15(21)9-2-5-13(19)14(20)6-9/h2-7,19-20H,8H2,1H3,(H,17,18)

>  <InChI Key>
APROZIDTZCKCHQ-UHFFFAOYSA-N

