
 CHEMBL347812

 55 57  0  0  0  0  0  0  0  0999 V2000
    0.5313    0.0573   -2.7064 C   0  0  0  0  0
    0.0803   -0.5133   -1.5149 C   0  0  0  0  0
    0.6216   -1.7195   -1.0693 C   0  0  0  0  0
    1.6211   -2.3454   -1.8209 C   0  0  0  0  0
    2.0644   -1.7853   -3.0230 C   0  0  0  0  0
    1.5208   -0.5769   -3.4600 C   0  0  0  0  0
    2.2623   -3.9122   -1.2948 S   0  0  0  0  0
    1.2932   -4.5163   -0.4061 O   0  0  0  0  0
    2.7781   -4.6195   -2.4449 O   0  0  0  0  0
    3.5587   -3.4664   -0.3153 N   0  0  0  0  0
    4.8686   -3.2845   -0.9586 C   0  0  0  0  0
    5.8878   -2.7926    0.0722 C   0  0  0  0  0
    7.2566   -2.6228   -0.5382 C   0  0  0  0  0
    7.6724   -1.3766   -1.0218 C   0  0  0  0  0
    8.9268   -1.2324   -1.6169 C   0  0  0  0  0
    9.7766   -2.3323   -1.7391 C   0  0  0  0  0
    9.3764   -3.5845   -1.2631 C   0  0  0  0  0
    8.1160   -3.7238   -0.6661 C   0  0  0  0  0
   10.2639   -4.7571   -1.3935 C   0  0  0  0  0
   11.1398   -5.0718   -0.4156 C   0  0  0  0  0
   11.3854   -4.3117    0.8614 C   0  0  0  0  0
   10.5932   -4.8947    2.0222 C   0  0  0  0  0
   10.8817   -4.1238    3.2732 C   0  0  0  0  0
   11.7780   -4.3534    4.0664 O   0  0  0  0  0
   10.0591   -3.0741    3.4476 O   0  0  0  0  0
   10.2062   -5.6621   -2.5568 C   0  0  0  0  0
   11.0098   -5.4567   -3.6749 C   0  0  0  0  0
   10.9998   -6.2466   -4.7758 N   0  0  0  0  0
   10.1419   -7.2895   -4.7615 C   0  0  0  0  0
    9.3010   -7.5824   -3.6995 C   0  0  0  0  0
    9.3372   -6.7550   -2.5797 C   0  0  0  0  0
    0.1029    0.9947   -3.0541 H   0  0  0  0  0
   -0.7001   -0.0220   -0.9385 H   0  0  0  0  0
    0.2561   -2.1669   -0.1480 H   0  0  0  0  0
    2.8205   -2.2848   -3.6243 H   0  0  0  0  0
    1.8593   -0.1341   -4.3936 H   0  0  0  0  0
    3.5276   -3.9684    0.5722 H   0  0  0  0  0
    4.7863   -2.5609   -1.7765 H   0  0  0  0  0
    5.2015   -4.2428   -1.3737 H   0  0  0  0  0
    5.9511   -3.4998    0.9101 H   0  0  0  0  0
    5.5540   -1.8444    0.5132 H   0  0  0  0  0
    7.0217   -0.5085   -0.9410 H   0  0  0  0  0
    9.2420   -0.2609   -1.9897 H   0  0  0  0  0
   10.7503   -2.2064   -2.2059 H   0  0  0  0  0
    7.8031   -4.6994   -0.3001 H   0  0  0  0  0
   11.7602   -5.9618   -0.5306 H   0  0  0  0  0
   11.1602   -3.2447    0.7446 H   0  0  0  0  0
   12.4591   -4.3544    1.0847 H   0  0  0  0  0
   10.8513   -5.9441    2.1990 H   0  0  0  0  0
    9.5129   -4.8692    1.8319 H   0  0  0  0  0
   10.3782   -2.6513    4.2729 H   0  0  0  0  0
   11.7071   -4.6248   -3.7199 H   0  0  0  0  0
   10.1467   -7.9051   -5.6566 H   0  0  0  0  0
    8.6308   -8.4335   -3.7436 H   0  0  0  0  0
    8.6872   -6.9628   -1.7345 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 34  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6 36  1  0  0  0
  7 10  1  0  0  0
  7  9  2  0  0  0
  7  8  2  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 12 41  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 15 16  2  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 18 45  1  0  0  0
 19 26  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 22 23  1  0  0  0
 22 49  1  0  0  0
 22 50  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 51  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 52  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 29 53  1  0  0  0
 30 31  2  0  0  0
 30 54  1  0  0  0
 31 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL347812

>  <PubChem CID>
44375026

>  <Formula>
C24H24N2O4S

>  <Molecular Weight>
436.526000

>  <IUPAC Name>
(E)-5-[3-[2-(benzenesulfonamido)ethyl]phenyl]-5-pyridin-3-ylpent-4-enoic acid

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C=C1)S(=O)(=O)NCCC2=CC=CC(=C2)C(=CCCC(=O)O)C3=CN=CC=C3

>  <Isomeric SMILES>
C1=CC=C(C=C1)S(=O)(=O)NCCC2=CC=CC(=C2)/C(=C\CCC(=O)O)/C3=CN=CC=C3

>  <InChI Std. ID>
InChI=1S/C24H24N2O4S/c27-24(28)13-5-12-23(21-9-6-15-25-18-21)20-8-4-7-19(17-20)14-16-26-31(29,30)22-10-2-1-3-11-22/h1-4,6-12,15,17-18,26H,5,13-14,16H2,(H,27,28)/b23-12+

>  <InChI Key>
CARSCMJPENPADT-FSJBWODESA-N

