
 CHEMBL159936

 58 60  0  0  0  0  0  0  0  0999 V2000
    1.0162   -1.1740   -2.1017 C   0  0  0  0  0
    2.3079   -0.6963   -1.8938 C   0  0  0  0  0
    3.0929   -1.2305   -0.8688 C   0  0  0  0  0
    2.5740   -2.2517   -0.0555 C   0  0  0  0  0
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    1.4340   -4.2875    1.8340 C   0  0  0  0  0
    0.6372   -5.2734    2.5921 N   0  0  0  0  0
    1.2722   -5.8201    4.0561 S   0  0  0  0  0
    2.2984   -4.8979    4.4857 O   0  0  0  0  0
    0.1328   -6.1401    4.8861 O   0  0  0  0  0
    2.0375   -7.3589    3.6155 C   0  0  0  0  0
    3.4222   -7.5074    3.7348 C   0  0  0  0  0
    4.0052   -8.7555    3.4946 C   0  0  0  0  0
    3.2039   -9.8484    3.1367 C   0  0  0  0  0
    1.8190   -9.6878    3.0143 C   0  0  0  0  0
    1.2316   -8.4442    3.2577 C   0  0  0  0  0
    3.8574  -11.4218    2.8494 Cl  0  0  0  0  0
    5.7187   -8.8874    3.6767 Cl  0  0  0  0  0
    4.4600   -0.7247   -0.6314 C   0  0  0  0  0
    4.6827    0.2644    0.2604 C   0  0  0  0  0
    3.6518    1.0352    1.0414 C   0  0  0  0  0
    3.4832    0.5035    2.4665 C   0  0  0  0  0
    2.4306    1.2931    3.2422 C   0  0  0  0  0
    2.8914    2.6940    3.5268 C   0  0  0  0  0
    3.9519    3.0179    4.0360 O   0  0  0  0  0
    2.0000    3.6275    3.1501 O   0  0  0  0  0
    5.6370   -1.2552   -1.3447 C   0  0  0  0  0
    6.0151   -0.7391   -2.5821 C   0  0  0  0  0
    7.0860   -1.1665   -3.2932 N   0  0  0  0  0
    7.8158   -2.1594   -2.7418 C   0  0  0  0  0
    7.5258   -2.7416   -1.5173 C   0  0  0  0  0
    6.4186   -2.2797   -0.8084 C   0  0  0  0  0
    0.4064   -0.7580   -2.8997 H   0  0  0  0  0
    2.6950    0.0953   -2.5303 H   0  0  0  0  0
    3.2093   -2.6506    0.7311 H   0  0  0  0  0
   -0.5078   -2.5423   -1.4680 H   0  0  0  0  0
    0.4754   -4.7034   -0.0525 H   0  0  0  0  0
   -0.3335   -3.4788    0.9236 H   0  0  0  0  0
    1.6277   -3.4165    2.4702 H   0  0  0  0  0
    2.3874   -4.7412    1.5425 H   0  0  0  0  0
   -0.3529   -5.0540    2.7164 H   0  0  0  0  0
    4.0434   -6.6671    4.0382 H   0  0  0  0  0
    1.1901  -10.5347    2.7467 H   0  0  0  0  0
    0.1511   -8.3332    3.1893 H   0  0  0  0  0
    5.7073    0.5990    0.4306 H   0  0  0  0  0
    2.6843    1.0384    0.5275 H   0  0  0  0  0
    3.9757    2.0832    1.0666 H   0  0  0  0  0
    4.4447    0.5325    2.9940 H   0  0  0  0  0
    3.1709   -0.5471    2.4327 H   0  0  0  0  0
    2.2227    0.8130    4.2045 H   0  0  0  0  0
    1.4891    1.3185    2.6818 H   0  0  0  0  0
    2.4308    4.4762    3.3866 H   0  0  0  0  0
    5.4519    0.0633   -3.0507 H   0  0  0  0  0
    8.6697   -2.4856   -3.3287 H   0  0  0  0  0
    8.1497   -3.5362   -1.1237 H   0  0  0  0  0
    6.1721   -2.7171    0.1547 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  2  0  0  0
  3 21  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
 10 13  1  0  0  0
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 10 11  2  0  0  0
 13 14  2  0  0  0
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 15 16  2  0  0  0
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 34 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL159936

>  <PubChem CID>
15684007

>  <Formula>
C25H24Cl2N2O4S

>  <Molecular Weight>
519.437000

>  <IUPAC Name>
(E)-6-[3-[2-[(3,4-dichlorophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C25H24Cl2N2O4S/c26-23-11-10-21(16-24(23)27)34(32,33)29-14-12-18-5-3-6-19(15-18)22(8-1-2-9-25(30)31)20-7-4-13-28-17-20/h3-8,10-11,13,15-17,29H,1-2,9,12,14H2,(H,30,31)/b22-8+

>  <InChI Key>
JFHKOMDCQBVNHI-GZIVZEMBSA-N

