
 CHEMBL563949

 37 39  0  0  0  0  0  0  0  0999 V2000
    0.9512   -0.3086   -0.5865 C   0  0  0  0  0
    2.4120   -0.3075   -0.2877 C   0  0  0  0  0
    3.2722   -1.3954   -0.1278 C   0  0  0  0  0
    4.5823   -0.8703    0.1129 C   0  0  0  0  0
    4.4906    0.5204    0.1054 C   0  0  0  0  0
    3.1688    0.8357   -0.0805 N   0  0  0  0  0
    2.6429    2.4537   -0.1246 S   0  0  0  0  0
    1.2364    2.4501   -0.4833 O   0  0  0  0  0
    3.0969    3.0646    1.1092 O   0  0  0  0  0
    3.5062    3.1680   -1.4985 C   0  0  0  0  0
    3.2374    2.6948   -2.7870 C   0  0  0  0  0
    3.8996    3.2713   -3.8639 C   0  0  0  0  0
    4.8082    4.3067   -3.6659 C   0  0  0  0  0
    5.0674    4.7847   -2.3836 C   0  0  0  0  0
    4.4113    4.2160   -1.2898 C   0  0  0  0  0
    5.4404    4.8565   -4.7115 F   0  0  0  0  0
    3.6503    2.8205   -5.1010 F   0  0  0  0  0
    5.5150    1.3906    0.2404 N   0  0  0  0  0
    6.7118    0.7997    0.4408 C   0  0  0  0  0
    6.9355   -0.5661    0.4927 C   0  0  0  0  0
    5.8559   -1.4311    0.3228 C   0  0  0  0  0
    2.9058   -2.8481   -0.2276 C   0  0  0  0  0
    2.0248   -3.2960    0.9141 C   0  0  0  0  0
    2.1877   -3.0793    2.1032 O   0  0  0  0  0
    0.9732   -4.0334    0.4983 O   0  0  0  0  0
    0.5740   -1.3270   -0.7202 H   0  0  0  0  0
    0.7433    0.2250   -1.5189 H   0  0  0  0  0
    0.3835    0.1389    0.2348 H   0  0  0  0  0
    2.5186    1.9016   -2.9680 H   0  0  0  0  0
    5.7776    5.5948   -2.2450 H   0  0  0  0  0
    4.6153    4.5841   -0.2855 H   0  0  0  0  0
    7.5410    1.4928    0.5687 H   0  0  0  0  0
    7.9350   -0.9531    0.6609 H   0  0  0  0  0
    6.0040   -2.5058    0.3523 H   0  0  0  0  0
    3.7936   -3.4889   -0.2291 H   0  0  0  0  0
    2.3881   -3.0177   -1.1791 H   0  0  0  0  0
    0.4867   -4.2386    1.3252 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  4 21  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 18  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
 11 29  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 30  1  0  0  0
 15 31  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 32  1  0  0  0
 20 21  2  0  0  0
 20 33  1  0  0  0
 21 34  1  0  0  0
 22 23  1  0  0  0
 22 35  1  0  0  0
 22 36  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL563949

>  <PubChem CID>
11667741

>  <Formula>
C16H12F2N2O4S

>  <Molecular Weight>
366.339000

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

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C16H12F2N2O4S/c1-9-12(8-15(21)22)11-3-2-6-19-16(11)20(9)25(23,24)10-4-5-13(17)14(18)7-10/h2-7H,8H2,1H3,(H,21,22)

>  <InChI Key>
HLSYGDSWXJGENX-UHFFFAOYSA-N

