
 CHEMBL2048178

 41 43  0  0  0  0  0  0  0  0999 V2000
    6.1742    2.7246   -4.1666 C   0  0  0  0  0
    6.1767    2.6880   -2.7367 O   0  0  0  0  0
    5.8550    1.4978   -2.1663 C   0  0  0  0  0
    5.5615    0.4693   -2.7478 O   0  0  0  0  0
    5.9056    1.6625   -0.6920 C   0  0  0  0  0
    6.5459    0.7374    0.1559 C   0  0  0  0  0
    6.5524    0.9555    1.5538 C   0  0  0  0  0
    5.8890    2.0897    2.0680 C   0  0  0  0  0
    5.2489    2.9961    1.2269 C   0  0  0  0  0
    5.2571    2.7848   -0.1482 C   0  0  0  0  0
    7.2139    0.0248    2.5499 C   0  0  0  0  0
    6.0261   -1.1634    3.2454 S   0  0  0  0  0
    7.0900   -2.0419    4.2902 C   0  0  0  0  0
    8.1593   -2.6831    3.8850 N   0  0  0  0  0
    8.6852   -3.2553    5.0148 C   0  0  0  0  0
    9.8203   -4.0671    5.1559 C   0  0  0  0  0
   10.1658   -4.5293    6.4313 C   0  0  0  0  0
    9.4000   -4.1851    7.5460 C   0  0  0  0  0
    8.2651   -3.3743    7.4263 C   0  0  0  0  0
    7.9300   -2.9307    6.1401 C   0  0  0  0  0
    6.9118   -2.1414    5.6455 N   0  0  0  0  0
    5.8937   -1.4992    6.4466 C   0  0  0  0  0
    6.3216   -0.1135    6.8378 C   0  0  0  0  0
    6.2627    0.8900    6.1446 O   0  0  0  0  0
    6.8570   -0.0538    8.0752 O   0  0  0  0  0
    7.4538   -0.7774   -0.5723 Br  0  0  0  0  0
    5.6901    3.6542   -4.4793 H   0  0  0  0  0
    5.6380    1.8888   -4.6257 H   0  0  0  0  0
    7.2097    2.7370   -4.5167 H   0  0  0  0  0
    5.8667    2.2669    3.1440 H   0  0  0  0  0
    4.7421    3.8636    1.6429 H   0  0  0  0  0
    4.7495    3.4955   -0.7958 H   0  0  0  0  0
    7.6267    0.6234    3.3719 H   0  0  0  0  0
    8.0709   -0.4954    2.1145 H   0  0  0  0  0
   10.4122   -4.3280    4.2855 H   0  0  0  0  0
   11.0421   -5.1622    6.5515 H   0  0  0  0  0
    9.6906   -4.5541    8.5278 H   0  0  0  0  0
    7.6800   -3.1094    8.3008 H   0  0  0  0  0
    5.7000   -2.1045    7.3381 H   0  0  0  0  0
    4.9504   -1.4557    5.8950 H   0  0  0  0  0
    7.1542    0.8766    8.1718 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 26  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  9 10  2  0  0  0
  9 31  1  0  0  0
 10 32  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 13 21  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 17 18  2  0  0  0
 17 36  1  0  0  0
 18 19  1  0  0  0
 18 37  1  0  0  0
 19 20  2  0  0  0
 19 38  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
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 22 40  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2048178

>  <PubChem CID>
69313615

>  <Formula>
C18H15BrN2O4S

>  <Molecular Weight>
435.292000

>  <IUPAC Name>
2-[2-[(2-bromo-3-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC(=O)C1=C(C(=CC=C1)CSC2=NC3=CC=CC=C3N2CC(=O)O)Br

>  <Isomeric SMILES>
COC(=O)C1=C(C(=CC=C1)CSC2=NC3=CC=CC=C3N2CC(=O)O)Br

>  <InChI Std. ID>
InChI=1S/C18H15BrN2O4S/c1-25-17(24)12-6-4-5-11(16(12)19)10-26-18-20-13-7-2-3-8-14(13)21(18)9-15(22)23/h2-8H,9-10H2,1H3,(H,22,23)

>  <InChI Key>
APXYZEWWJGCRTL-UHFFFAOYSA-N

