
 CHEMBL147177

 39 41  0  0  0  0  0  0  0  0999 V2000
    1.2308   -1.2628    0.4020 C   0  0  0  0  0
    0.8127    0.0834    0.2096 O   0  0  0  0  0
    1.7880    1.0469    0.2238 C   0  0  0  0  0
    3.0055    1.0175    0.9226 C   0  0  0  0  0
    3.8878    2.0986    0.7932 C   0  0  0  0  0
    3.5463    3.2255    0.0286 C   0  0  0  0  0
    2.3175    3.2714   -0.6270 C   0  0  0  0  0
    1.4471    2.1841   -0.5241 C   0  0  0  0  0
    4.5422    4.3278   -0.0738 C   0  0  0  0  0
    5.7314    4.0329    0.0347 O   0  0  0  0  0
    4.0416    5.7404   -0.3252 C   0  0  0  0  0
    5.1724    6.9428    0.4387 S   0  0  0  0  0
    4.4109    8.4248    0.0187 C   0  0  0  0  0
    3.2539    8.6039   -0.5695 N   0  0  0  0  0
    3.1169    9.9729   -0.6482 C   0  0  0  0  0
    2.0711   10.7438   -1.1771 C   0  0  0  0  0
    2.1750   12.1412   -1.1314 C   0  0  0  0  0
    3.2965   12.7597   -0.5724 C   0  0  0  0  0
    4.3509   12.0098   -0.0401 C   0  0  0  0  0
    4.2206   10.6211   -0.0972 C   0  0  0  0  0
    5.0326    9.5995    0.3193 N   0  0  0  0  0
    3.3020   -0.0806    1.6856 O   0  0  0  0  0
    4.1302    0.1426    2.8227 C   0  0  0  0  0
    1.3356   -1.4860    1.4679 H   0  0  0  0  0
    2.1460   -1.4958   -0.1532 H   0  0  0  0  0
    0.4402   -1.9125    0.0133 H   0  0  0  0  0
    4.8618    2.0808    1.2754 H   0  0  0  0  0
    2.0258    4.1180   -1.2419 H   0  0  0  0  0
    0.4927    2.2093   -1.0470 H   0  0  0  0  0
    3.0508    5.8711    0.1191 H   0  0  0  0  0
    3.9916    5.9034   -1.4061 H   0  0  0  0  0
    1.2020   10.2613   -1.6096 H   0  0  0  0  0
    1.3705   12.7506   -1.5367 H   0  0  0  0  0
    3.3516   13.8466   -0.5497 H   0  0  0  0  0
    5.2211   12.4899    0.3943 H   0  0  0  0  0
    5.9299    9.6822    0.7719 H   0  0  0  0  0
    3.7736    0.9898    3.4188 H   0  0  0  0  0
    5.1750    0.2787    2.5274 H   0  0  0  0  0
    4.0799   -0.7523    3.4506 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  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 22  1  0  0  0
  5  6  2  0  0  0
  5 27  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 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 30  1  0  0  0
 11 31  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 21  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 32  1  0  0  0
 17 18  2  0  0  0
 17 33  1  0  0  0
 18 19  1  0  0  0
 18 34  1  0  0  0
 19 20  2  0  0  0
 19 35  1  0  0  0
 20 21  1  0  0  0
 21 36  1  0  0  0
 22 23  1  0  0  0
 23 37  1  0  0  0
 23 38  1  0  0  0
 23 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL147177

>  <PubChem CID>
825433

>  <Formula>
C17H16N2O3S

>  <Molecular Weight>
328.386000

>  <IUPAC Name>
2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,4-dimethoxyphenyl)ethanone

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=C(C=C(C=C1)C(=O)CSC2=NC3=CC=CC=C3N2)OC

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)C(=O)CSC2=NC3=CC=CC=C3N2)OC

>  <InChI Std. ID>
InChI=1S/C17H16N2O3S/c1-21-15-8-7-11(9-16(15)22-2)14(20)10-23-17-18-12-5-3-4-6-13(12)19-17/h3-9H,10H2,1-2H3,(H,18,19)

>  <InChI Key>
BCEMQHOYQURRFT-UHFFFAOYSA-N

