
 SCHEMBL1940119

 46 48  0  0  0  0  0  0  0  0999 V2000
    0.8481    0.6579    1.8024 C   0  0  0  0  0
    2.3112    0.6149    1.4093 C   0  0  0  0  0
    2.9849    2.2564    1.2233 S   0  0  0  0  0
    2.3465    2.8902    0.0850 O   0  0  0  0  0
    2.9963    2.9003    2.5233 O   0  0  0  0  0
    4.6744    1.9492    0.7679 C   0  0  0  0  0
    5.0178    1.8204   -0.5779 C   0  0  0  0  0
    6.3526    1.5939   -0.9372 C   0  0  0  0  0
    7.3543    1.4970    0.0432 C   0  0  0  0  0
    6.9786    1.6701    1.3922 C   0  0  0  0  0
    5.6507    1.8925    1.7581 C   0  0  0  0  0
    8.8154    1.2418   -0.2767 C   0  0  0  0  0
    9.2673   -0.0461    0.2491 N   0  0  0  0  0
    9.1819   -1.2787   -0.3732 C   0  0  0  0  0
    9.5826   -2.2439    0.5495 C   0  0  0  0  0
   10.0167   -1.5530    1.7231 C   0  0  0  0  0
    9.8504   -0.1923    1.4869 C   0  0  0  0  0
   10.1571    0.8192    2.3271 N   0  0  0  0  0
   10.6629    0.4036    3.5078 C   0  0  0  0  0
   10.8653   -0.9164    3.8783 C   0  0  0  0  0
   10.5411   -1.9268    2.9734 C   0  0  0  0  0
    9.5965   -3.7292    0.3422 C   0  0  0  0  0
    8.2186   -4.3086    0.1184 C   0  0  0  0  0
    7.1434   -3.8835    0.5086 O   0  0  0  0  0
    8.2663   -5.4698   -0.5739 O   0  0  0  0  0
    8.6880   -1.4616   -1.7676 C   0  0  0  0  0
    6.6954    1.4657   -2.6249 Cl  0  0  0  0  0
    0.4516   -0.3562    1.9066 H   0  0  0  0  0
    0.2529    1.1821    1.0483 H   0  0  0  0  0
    0.7113    1.1782    2.7562 H   0  0  0  0  0
    2.4330    0.0953    0.4546 H   0  0  0  0  0
    2.8964    0.1001    2.1778 H   0  0  0  0  0
    4.2549    1.9053   -1.3488 H   0  0  0  0  0
    7.7282    1.6345    2.1813 H   0  0  0  0  0
    5.3999    2.0245    2.8084 H   0  0  0  0  0
    9.4317    2.0331    0.1658 H   0  0  0  0  0
    9.0386    1.2590   -1.3449 H   0  0  0  0  0
   10.9137    1.2067    4.1967 H   0  0  0  0  0
   11.2705   -1.1562    4.8546 H   0  0  0  0  0
   10.6914   -2.9688    3.2340 H   0  0  0  0  0
   10.0318   -4.2438    1.2056 H   0  0  0  0  0
   10.2220   -3.9518   -0.5306 H   0  0  0  0  0
    7.3249   -5.7366   -0.6442 H   0  0  0  0  0
    9.0140   -2.4253   -2.1737 H   0  0  0  0  0
    9.0770   -0.6913   -2.4386 H   0  0  0  0  0
    7.5944   -1.4417   -1.7899 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
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  3  6  1  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL1940119

>  <PubChem CID>
11704178

>  <Formula>
C19H19ClN2O4S

>  <Molecular Weight>
406.881000

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

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCS(=O)(=O)C1=CC(=C(C=C1)CN2C(=C(C3=C2N=CC=C3)CC(=O)O)C)Cl

>  <Isomeric SMILES>
CCS(=O)(=O)C1=CC(=C(C=C1)CN2C(=C(C3=C2N=CC=C3)CC(=O)O)C)Cl

>  <InChI Std. ID>
InChI=1S/C19H19ClN2O4S/c1-3-27(25,26)14-7-6-13(17(20)9-14)11-22-12(2)16(10-18(23)24)15-5-4-8-21-19(15)22/h4-9H,3,10-11H2,1-2H3,(H,23,24)

>  <InChI Key>
ABSJDZWNXDCDKP-UHFFFAOYSA-N

