
 CHEMBL127376

 49 51  0  0  0  0  0  0  0  0999 V2000
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    0.5027   -0.0309    0.3465 C   0  0  0  0  0
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    1.6903   -2.1329    0.3964 C   0  0  0  0  0
    0.5087   -2.8028    0.0535 C   0  0  0  0  0
    3.0994   -3.1178    0.6139 Cl  0  0  0  0  0
    3.2285    0.1426    0.9648 S   0  0  0  0  0
    3.8577    0.4002   -0.7271 C   0  0  0  0  0
    5.1846    1.1171   -0.7380 C   0  0  0  0  0
    6.2923    0.3635   -0.9337 N   0  0  0  0  0
    7.5005    0.9818   -0.9304 C   0  0  0  0  0
    7.6533    2.3691   -0.7941 C   0  0  0  0  0
    6.4971    3.1228   -0.5888 C   0  0  0  0  0
    5.2524    2.4939   -0.5543 C   0  0  0  0  0
    8.9185    2.8880   -0.8794 O   0  0  0  0  0
    9.0420    4.3111   -0.9301 C   0  0  0  0  0
   10.5007    4.6582   -1.2364 C   0  0  0  0  0
   10.7727    6.1421   -1.1810 C   0  0  0  0  0
   11.6802    6.6595   -0.2455 C   0  0  0  0  0
   11.9298    8.0330   -0.1834 C   0  0  0  0  0
   11.2735    8.8966   -1.0566 C   0  0  0  0  0
   10.3769    8.3978   -1.9980 C   0  0  0  0  0
   10.1321    7.0239   -2.0645 C   0  0  0  0  0
   11.5729   10.5886   -0.9735 Cl  0  0  0  0  0
    8.6153    0.0495   -1.1199 C   0  0  0  0  0
    9.6664   -0.0178   -0.2920 C   0  0  0  0  0
   10.6997   -1.0318   -0.5151 C   0  0  0  0  0
   10.8105   -1.7840   -1.4637 O   0  0  0  0  0
   11.5621   -1.0480    0.5136 O   0  0  0  0  0
    0.3881    1.6939    0.4897 Cl  0  0  0  0  0
   -1.5875   -2.6165   -0.4079 H   0  0  0  0  0
   -1.6014   -0.1583   -0.1437 H   0  0  0  0  0
    0.5062   -3.8848   -0.0624 H   0  0  0  0  0
    3.1299    0.9765   -1.3092 H   0  0  0  0  0
    3.9706   -0.5716   -1.2203 H   0  0  0  0  0
    6.5265    4.1978   -0.4472 H   0  0  0  0  0
    4.3513    3.0770   -0.3879 H   0  0  0  0  0
    8.7539    4.7383    0.0383 H   0  0  0  0  0
    8.3975    4.7183   -1.7190 H   0  0  0  0  0
   10.7766    4.2763   -2.2277 H   0  0  0  0  0
   11.1514    4.1232   -0.5327 H   0  0  0  0  0
   12.2016    5.9975    0.4433 H   0  0  0  0  0
   12.6356    8.4201    0.5467 H   0  0  0  0  0
    9.8681    9.0704   -2.6834 H   0  0  0  0  0
    9.4381    6.6496   -2.8142 H   0  0  0  0  0
    8.4937   -0.6527   -1.9405 H   0  0  0  0  0
    9.7800    0.6324    0.5670 H   0  0  0  0  0
   12.1803   -1.7714    0.2821 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3  4  2  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 34  1  0  0  0
  8  9  1  0  0  0
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  9 35  1  0  0  0
  9 36  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL127376

>  <PubChem CID>
10529241

>  <Formula>
C23H18Cl3NO3S

>  <Molecular Weight>
494.811000

>  <IUPAC Name>
(E)-3-[3-[2-(4-chlorophenyl)ethoxy]-6-[(2,6-dichlorophenyl)sulfanylmethyl]pyridin-2-yl]prop-2-enoic acid

>  <XlogP>
6.700

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC(=C(C(=C1)Cl)SCC2=NC(=C(C=C2)OCCC3=CC=C(C=C3)Cl)C=CC(=O)O)Cl

>  <Isomeric SMILES>
C1=CC(=C(C(=C1)Cl)SCC2=NC(=C(C=C2)OCCC3=CC=C(C=C3)Cl)/C=C/C(=O)O)Cl

>  <InChI Std. ID>
InChI=1S/C23H18Cl3NO3S/c24-16-6-4-15(5-7-16)12-13-30-21-10-8-17(27-20(21)9-11-22(28)29)14-31-23-18(25)2-1-3-19(23)26/h1-11H,12-14H2,(H,28,29)/b11-9+

>  <InChI Key>
DKFXKRDXBHWXLH-PKNBQFBNSA-N

