
 CHEMBL164109

 60 62  0  0  0  0  0  0  0  0999 V2000
   -5.6330    6.6974   -2.4210 C   0  0  0  0  0
   -5.4199    6.0906   -1.1837 C   0  0  0  0  0
   -4.3219    5.2434   -0.9935 C   0  0  0  0  0
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   -2.7323    5.4748   -4.3805 N   0  0  0  0  0
   -3.0976    4.7229   -5.2928 O   0  0  0  0  0
   -1.7288    6.1983   -4.3771 O   0  0  0  0  0
   -2.1396    3.8180   -1.7647 S   0  0  0  0  0
   -2.7720    2.6779   -1.1373 O   0  0  0  0  0
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   -1.2132    4.5376   -0.5588 N   0  0  0  0  0
   -0.1331    5.4425   -0.9785 C   0  0  0  0  0
    0.3672    6.2574    0.2209 C   0  0  0  0  0
    0.7646    7.6451   -0.2162 C   0  0  0  0  0
   -0.1303    8.7113   -0.0614 C   0  0  0  0  0
    0.1780    9.9709   -0.5729 C   0  0  0  0  0
    1.3815   10.1751   -1.2482 C   0  0  0  0  0
    2.2930    9.1241   -1.3990 C   0  0  0  0  0
    1.9823    7.8628   -0.8745 C   0  0  0  0  0
    3.5630    9.3316   -2.1223 C   0  0  0  0  0
    4.6460    9.8270   -1.4866 C   0  0  0  0  0
    4.7445   10.2447   -0.0445 C   0  0  0  0  0
    5.3268    9.1171    0.8056 C   0  0  0  0  0
    5.4840    9.5418    2.2602 C   0  0  0  0  0
    6.0285    8.4046    3.0766 C   0  0  0  0  0
    5.5320    7.2975    3.1981 O   0  0  0  0  0
    7.1806    8.7137    3.6991 O   0  0  0  0  0
    3.7497    8.9448   -3.5341 C   0  0  0  0  0
    4.1266    7.6501   -3.8832 C   0  0  0  0  0
    4.3425    7.2337   -5.1537 N   0  0  0  0  0
    4.1634    8.1527   -6.1260 C   0  0  0  0  0
    3.7883    9.4657   -5.8868 C   0  0  0  0  0
    3.5802    9.8663   -4.5685 C   0  0  0  0  0
   -6.4973    7.3421   -2.5697 H   0  0  0  0  0
   -6.1197    6.2627   -0.3677 H   0  0  0  0  0
   -4.1876    4.7570   -0.0283 H   0  0  0  0  0
   -4.9085    6.9492   -4.4325 H   0  0  0  0  0
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   -0.5070    6.1030   -1.7697 H   0  0  0  0  0
    0.6951    4.8515   -1.3846 H   0  0  0  0  0
    1.2249    5.7554    0.6879 H   0  0  0  0  0
   -0.3981    6.3263    1.0046 H   0  0  0  0  0
   -1.0848    8.5604    0.4388 H   0  0  0  0  0
   -0.5285   10.7889   -0.4613 H   0  0  0  0  0
    1.6033   11.1564   -1.6597 H   0  0  0  0  0
    2.6842    7.0404   -0.9983 H   0  0  0  0  0
    5.5777    9.9343   -2.0440 H   0  0  0  0  0
    3.7737   10.5550    0.3561 H   0  0  0  0  0
    5.3902   11.1298    0.0118 H   0  0  0  0  0
    6.3014    8.8070    0.4066 H   0  0  0  0  0
    4.6765    8.2347    0.7490 H   0  0  0  0  0
    4.5264    9.8446    2.6977 H   0  0  0  0  0
    6.1611   10.4010    2.3291 H   0  0  0  0  0
    7.4219    7.8911    4.1748 H   0  0  0  0  0
    4.2790    6.8859   -3.1262 H   0  0  0  0  0
    4.3360    7.7947   -7.1370 H   0  0  0  0  0
    3.6613   10.1608   -6.7089 H   0  0  0  0  0
    3.2879   10.8902   -4.3539 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3  4  2  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 39  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
 10 13  1  0  0  0
 10 12  2  0  0  0
 10 11  2  0  0  0
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 14 42  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
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 16 17  2  0  0  0
 16 21  1  0  0  0
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 31 57  1  0  0  0
 32 33  2  0  0  0
 33 34  1  0  0  0
 33 58  1  0  0  0
 34 35  2  0  0  0
 34 59  1  0  0  0
 35 60  1  0  0  0
M  CHG  2   7   1   9  -1
M  END

>  <Chemical Name>
CHEMBL164109

>  <PubChem CID>
15684009

>  <Formula>
C25H25N3O6S

>  <Molecular Weight>
495.550000

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

>  <XlogP>
4.200

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1=CC=C(C(=C1)[N+](=O)[O-])S(=O)(=O)NCCC2=CC=CC(=C2)C(=CCCCC(=O)O)C3=CN=CC=C3

>  <Isomeric SMILES>
C1=CC=C(C(=C1)[N+](=O)[O-])S(=O)(=O)NCCC2=CC=CC(=C2)/C(=C\CCCC(=O)O)/C3=CN=CC=C3

>  <InChI Std. ID>
InChI=1S/C25H25N3O6S/c29-25(30)13-4-1-10-22(21-9-6-15-26-18-21)20-8-5-7-19(17-20)14-16-27-35(33,34)24-12-3-2-11-23(24)28(31)32/h2-3,5-12,15,17-18,27H,1,4,13-14,16H2,(H,29,30)/b22-10+

>  <InChI Key>
DJPVNHLABTYAMF-LSHDLFTRSA-N

