
 SCHEMBL1939501

 41 43  0  0  0  0  0  0  0  0999 V2000
    1.8855   -1.7251   -1.0217 C   0  0  0  0  0
    3.2015   -1.5066   -0.3568 C   0  0  0  0  0
    4.1463   -2.4482    0.0525 C   0  0  0  0  0
    5.2443   -1.7295    0.6256 C   0  0  0  0  0
    4.9422   -0.3708    0.5643 C   0  0  0  0  0
    3.7052   -0.2601   -0.0160 N   0  0  0  0  0
    3.0006    1.2570   -0.3274 S   0  0  0  0  0
    3.8930    1.9192   -1.2612 O   0  0  0  0  0
    1.6052    1.0275   -0.6532 O   0  0  0  0  0
    3.0044    2.1171    1.2242 C   0  0  0  0  0
    2.3163    1.5607    2.3119 C   0  0  0  0  0
    2.2772    2.2457    3.5301 C   0  0  0  0  0
    2.9528    3.4725    3.6474 C   0  0  0  0  0
    3.6248    4.0261    2.5522 C   0  0  0  0  0
    3.6462    3.3521    1.3319 C   0  0  0  0  0
    2.9577    4.3582    5.1325 Cl  0  0  0  0  0
    1.6397    1.7683    4.6461 O   0  0  0  0  0
    0.5211    0.9183    4.4175 C   0  0  0  0  0
    5.7155    0.6409    1.0136 N   0  0  0  0  0
    6.8874    0.2379    1.5482 C   0  0  0  0  0
    7.3093   -1.0764    1.6633 C   0  0  0  0  0
    6.4769   -2.0925    1.1985 C   0  0  0  0  0
    4.0552   -3.9420   -0.0778 C   0  0  0  0  0
    3.3585   -4.5856    1.0988 C   0  0  0  0  0
    2.8468   -4.0430    2.0641 O   0  0  0  0  0
    3.3324   -5.9322    0.9903 O   0  0  0  0  0
    1.7118   -2.7867   -1.2222 H   0  0  0  0  0
    1.8423   -1.2054   -1.9837 H   0  0  0  0  0
    1.0643   -1.3897   -0.3811 H   0  0  0  0  0
    1.8238    0.6002    2.1950 H   0  0  0  0  0
    4.1313    4.9837    2.6459 H   0  0  0  0  0
    4.1706    3.7861    0.4829 H   0  0  0  0  0
   -0.0322    0.8353    5.3579 H   0  0  0  0  0
    0.8477   -0.0866    4.1329 H   0  0  0  0  0
   -0.1577    1.3390    3.6674 H   0  0  0  0  0
    7.5213    1.0464    1.9063 H   0  0  0  0  0
    8.2708   -1.3080    2.1086 H   0  0  0  0  0
    6.7800   -3.1315    1.2788 H   0  0  0  0  0
    5.0623   -4.3675   -0.1532 H   0  0  0  0  0
    3.5109   -4.2074   -0.9904 H   0  0  0  0  0
    2.8562   -6.2256    1.7962 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  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  4 22  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 19  1  0  0  0
  6  7  1  0  0  0
  7 10  1  0  0  0
  7  9  2  0  0  0
  7  8  2  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
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 12 13  2  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL1939501

>  <PubChem CID>
67218839

>  <Formula>
C17H15ClN2O5S

>  <Molecular Weight>
394.826000

>  <IUPAC Name>
2-[1-(4-chloro-3-methoxyphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C2=C(N1S(=O)(=O)C3=CC(=C(C=C3)Cl)OC)N=CC=C2)CC(=O)O

>  <Isomeric SMILES>
CC1=C(C2=C(N1S(=O)(=O)C3=CC(=C(C=C3)Cl)OC)N=CC=C2)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C17H15ClN2O5S/c1-10-13(9-16(21)22)12-4-3-7-19-17(12)20(10)26(23,24)11-5-6-14(18)15(8-11)25-2/h3-8H,9H2,1-2H3,(H,21,22)

>  <InChI Key>
AAOILMKPAAXMET-UHFFFAOYSA-N

