
 CHEMBL337995

 59 61  0  0  0  0  0  0  0  0999 V2000
    5.3630   14.4690   -9.1672 C   0  0  0  0  0
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    6.8924   12.5226   -7.7673 C   0  0  0  0  0
    7.7188    9.0244   -6.4980 C   0  0  0  0  0
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   10.6729    6.7396   -2.4479 C   0  0  0  0  0
   11.3736    5.5308   -2.3172 C   0  0  0  0  0
   12.7303    5.4655   -2.2681 N   0  0  0  0  0
   13.4357    6.6170   -2.3648 C   0  0  0  0  0
   12.8153    7.8517   -2.5174 C   0  0  0  0  0
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   14.9369    6.5128   -2.2768 C   0  0  0  0  0
   15.7357    6.5481   -3.9136 S   0  0  0  0  0
   17.4445    6.4091   -3.3576 C   0  0  0  0  0
   18.0430    5.1517   -3.1394 C   0  0  0  0  0
   19.3623    5.0542   -2.6779 C   0  0  0  0  0
   20.1096    6.2028   -2.4338 C   0  0  0  0  0
   19.5402    7.4535   -2.6541 C   0  0  0  0  0
   18.2206    7.5599   -3.1123 C   0  0  0  0  0
   17.6062    9.1666   -3.3331 Cl  0  0  0  0  0
   17.2070    3.6572   -3.4055 Cl  0  0  0  0  0
   10.6715    4.2362   -2.2501 C   0  0  0  0  0
   11.2987    3.0520   -2.1680 C   0  0  0  0  0
   10.5979    1.7655   -2.1247 C   0  0  0  0  0
   11.1469    0.6836   -2.0112 O   0  0  0  0  0
    9.2650    1.8626   -2.2304 O   0  0  0  0  0
    4.5889   15.1240   -9.5784 H   0  0  0  0  0
    5.9294   14.0518  -10.0071 H   0  0  0  0  0
    6.0039   15.0791   -8.5231 H   0  0  0  0  0
    3.7833   11.1634   -7.8374 H   0  0  0  0  0
    5.0330    9.2039   -7.0122 H   0  0  0  0  0
    8.6763   11.5072   -7.1289 H   0  0  0  0  0
    7.4365   13.4436   -7.9457 H   0  0  0  0  0
    8.7479    9.0579   -6.8779 H   0  0  0  0  0
    7.2818    8.0977   -6.8912 H   0  0  0  0  0
    6.6908    8.9182   -4.5959 H   0  0  0  0  0
    8.1205    9.9469   -4.5801 H   0  0  0  0  0
    9.5807    7.9221   -4.8171 H   0  0  0  0  0
    8.1695    6.8885   -4.8251 H   0  0  0  0  0
    7.5273    7.6451   -2.5656 H   0  0  0  0  0
    8.8822    8.7404   -2.4583 H   0  0  0  0  0
   13.4022    8.7620   -2.5996 H   0  0  0  0  0
   10.9609    8.8868   -2.6493 H   0  0  0  0  0
   15.2003    5.5785   -1.7688 H   0  0  0  0  0
   15.3212    7.3336   -1.6607 H   0  0  0  0  0
   19.8120    4.0782   -2.5056 H   0  0  0  0  0
   21.1329    6.1229   -2.0739 H   0  0  0  0  0
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    9.5870    4.2788   -2.2859 H   0  0  0  0  0
   12.3803    2.9781   -2.1347 H   0  0  0  0  0
    8.9635    0.9315   -2.1950 H   0  0  0  0  0
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  1 37  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL337995

>  <PubChem CID>
9958441

>  <Formula>
C26H25Cl2NO4S

>  <Molecular Weight>
518.449000

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

>  <XlogP>
6.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=C(C=C1)CCCCOC2=C(N=C(C=C2)CSC3=C(C=CC=C3Cl)Cl)C=CC(=O)O

>  <Isomeric SMILES>
COC1=CC=C(C=C1)CCCCOC2=C(N=C(C=C2)CSC3=C(C=CC=C3Cl)Cl)/C=C/C(=O)O

>  <InChI Std. ID>
InChI=1S/C26H25Cl2NO4S/c1-32-20-11-8-18(9-12-20)5-2-3-16-33-24-14-10-19(29-23(24)13-15-25(30)31)17-34-26-21(27)6-4-7-22(26)28/h4,6-15H,2-3,5,16-17H2,1H3,(H,30,31)/b15-13+

>  <InChI Key>
CNCBHMFRNJAUKC-FYWRMAATSA-N

