
 CHEMBL117561

 55 57  0  0  0  0  0  0  0  0999 V2000
    1.1565   -0.1282   -1.0610 C   0  0  0  0  0
    2.1469   -0.0454   -0.1503 C   0  0  0  0  0
    2.4477   -1.2528    0.6659 C   0  0  0  0  0
    2.7550   -1.1431    2.0224 C   0  0  0  0  0
    3.0756   -2.1862    2.8289 N   0  0  0  0  0
    3.0862   -3.4093    2.2601 C   0  0  0  0  0
    2.8031   -3.6360    0.9246 C   0  0  0  0  0
    2.4892   -2.5419    0.1197 C   0  0  0  0  0
    2.8820    1.2468   -0.0346 C   0  0  0  0  0
    2.2196    2.4835   -0.0566 C   0  0  0  0  0
    2.9276    3.6914    0.0434 C   0  0  0  0  0
    4.3188    3.6596    0.1977 C   0  0  0  0  0
    4.9991    2.4383    0.2522 C   0  0  0  0  0
    4.2749    1.2425    0.1233 C   0  0  0  0  0
    6.4974    2.3920    0.4079 C   0  0  0  0  0
    7.2215    2.5666   -0.9297 C   0  0  0  0  0
    8.6011    2.0776   -0.7953 N   0  0  0  0  0
    9.5344    1.9280   -2.1850 S   0  0  0  0  0
    9.1357    2.9767   -3.0964 O   0  0  0  0  0
   10.8977    1.7819   -1.7276 O   0  0  0  0  0
    9.0634    0.3732   -2.9007 C   0  0  0  0  0
    9.4823    0.1076   -4.2103 C   0  0  0  0  0
    9.1131   -1.0898   -4.8263 C   0  0  0  0  0
    8.3209   -2.0072   -4.1362 C   0  0  0  0  0
    7.9020   -1.7428   -2.8310 C   0  0  0  0  0
    8.2778   -0.5508   -2.2050 C   0  0  0  0  0
    7.8545   -3.4765   -4.9002 Cl  0  0  0  0  0
    2.1991    5.0074   -0.0756 C   0  0  0  0  0
    2.0791    5.4325   -1.5325 C   0  0  0  0  0
    1.3278    6.7238   -1.6306 C   0  0  0  0  0
    0.1167    6.8489   -1.6959 O   0  0  0  0  0
    2.1339    7.8007   -1.5999 O   0  0  0  0  0
    0.8994    0.6987   -1.7164 H   0  0  0  0  0
    0.5583   -1.0250   -1.1913 H   0  0  0  0  0
    2.7539   -0.1780    2.5234 H   0  0  0  0  0
    3.3387   -4.2293    2.9264 H   0  0  0  0  0
    2.8295   -4.6400    0.5161 H   0  0  0  0  0
    2.2869   -2.7065   -0.9355 H   0  0  0  0  0
    1.1359    2.5151   -0.1570 H   0  0  0  0  0
    4.8741    4.5931    0.2734 H   0  0  0  0  0
    4.8102    0.2942    0.1419 H   0  0  0  0  0
    6.7800    1.4395    0.8758 H   0  0  0  0  0
    6.8214    3.1683    1.1135 H   0  0  0  0  0
    7.2280    3.6262   -1.2080 H   0  0  0  0  0
    6.7089    2.0056   -1.7189 H   0  0  0  0  0
    9.1593    2.4077   -0.0075 H   0  0  0  0  0
   10.0952    0.8274   -4.7500 H   0  0  0  0  0
    9.4427   -1.2989   -5.8409 H   0  0  0  0  0
    7.2842   -2.4612   -2.2976 H   0  0  0  0  0
    7.9526   -0.3626   -1.1860 H   0  0  0  0  0
    2.7236    5.7761    0.5066 H   0  0  0  0  0
    1.2052    4.9210    0.3827 H   0  0  0  0  0
    1.5438    4.6839   -2.1291 H   0  0  0  0  0
    3.0630    5.5502   -2.0025 H   0  0  0  0  0
    1.5208    8.5631   -1.6668 H   0  0  0  0  0
  1  2  2  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  9  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 35  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8 38  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 11 12  2  0  0  0
 11 28  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 18 21  1  0  0  0
 18 20  2  0  0  0
 18 19  2  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 23 24  2  0  0  0
 23 48  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 49  1  0  0  0
 26 50  1  0  0  0
 28 29  1  0  0  0
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 28 52  1  0  0  0
 29 30  1  0  0  0
 29 53  1  0  0  0
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 30 32  1  0  0  0
 30 31  2  0  0  0
 32 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL117561

>  <PubChem CID>
10648075

>  <Formula>
C24H23ClN2O4S

>  <Molecular Weight>
470.968000

>  <IUPAC Name>
3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(1-pyridin-3-ylethenyl)phenyl]propanoic acid

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C=C(C1=CN=CC=C1)C2=CC(=CC(=C2)CCNS(=O)(=O)C3=CC=C(C=C3)Cl)CCC(=O)O

>  <Isomeric SMILES>
C=C(C1=CN=CC=C1)C2=CC(=CC(=C2)CCNS(=O)(=O)C3=CC=C(C=C3)Cl)CCC(=O)O

>  <InChI Std. ID>
InChI=1S/C24H23ClN2O4S/c1-17(20-3-2-11-26-16-20)21-14-18(4-9-24(28)29)13-19(15-21)10-12-27-32(30,31)23-7-5-22(25)6-8-23/h2-3,5-8,11,13-16,27H,1,4,9-10,12H2,(H,28,29)

>  <InChI Key>
FMMSMSALGORHKY-UHFFFAOYSA-N

