
 CHEMBL126337

 61 63  0  0  0  0  0  0  0  0999 V2000
   11.2317    5.1251    6.2850 C   0  0  0  0  0
   10.4615    4.4210    5.3115 O   0  0  0  0  0
    9.4094    3.7223    5.8184 C   0  0  0  0  0
    9.1672    3.5879    7.0106 O   0  0  0  0  0
    8.5947    3.0772    4.7198 C   0  0  0  0  0
    8.4845    3.9716    3.4879 C   0  0  0  0  0
    7.5956    3.3682    2.4043 C   0  0  0  0  0
    7.5764    4.2767    1.2030 C   0  0  0  0  0
    8.3539    4.1925    0.1046 C   0  0  0  0  0
    9.3628    3.1217   -0.0351 C   0  0  0  0  0
   10.6698    3.3112    0.4277 C   0  0  0  0  0
   11.6279    2.3055    0.2763 C   0  0  0  0  0
   11.2906    1.0960   -0.3431 C   0  0  0  0  0
    9.9809    0.9100   -0.8063 C   0  0  0  0  0
    9.0234    1.9142   -0.6523 C   0  0  0  0  0
   12.3245    0.0177   -0.5481 C   0  0  0  0  0
   13.1428    0.2405   -1.8242 C   0  0  0  0  0
   13.9784   -0.9469   -2.0814 N   0  0  0  0  0
   14.9330   -0.9516   -3.4740 S   0  0  0  0  0
   15.4196   -2.3031   -3.6367 O   0  0  0  0  0
   14.2321   -0.2542   -4.5271 O   0  0  0  0  0
   16.3226    0.0450   -2.9746 C   0  0  0  0  0
   17.4383   -0.5777   -2.4015 C   0  0  0  0  0
   18.5489    0.1892   -2.0440 C   0  0  0  0  0
   18.5408    1.5664   -2.2668 C   0  0  0  0  0
   17.4341    2.1845   -2.8523 C   0  0  0  0  0
   16.3214    1.4220   -3.2177 C   0  0  0  0  0
   19.9106    2.5083   -1.8247 Cl  0  0  0  0  0
    8.1847    5.2461   -0.9134 C   0  0  0  0  0
    7.2734    5.1083   -1.9557 C   0  0  0  0  0
    7.0754    6.0381   -2.9212 N   0  0  0  0  0
    7.8271    7.1575   -2.8438 C   0  0  0  0  0
    8.7602    7.3934   -1.8467 C   0  0  0  0  0
    8.9382    6.4213   -0.8656 C   0  0  0  0  0
   12.0389    5.6450    5.7615 H   0  0  0  0  0
   11.6736    4.4311    7.0056 H   0  0  0  0  0
   10.6113    5.8723    6.7895 H   0  0  0  0  0
    7.5920    2.8849    5.1192 H   0  0  0  0  0
    9.0551    2.1160    4.4687 H   0  0  0  0  0
    9.4863    4.1435    3.0758 H   0  0  0  0  0
    8.0997    4.9568    3.7834 H   0  0  0  0  0
    6.5698    3.2561    2.7760 H   0  0  0  0  0
    7.9377    2.3609    2.1441 H   0  0  0  0  0
    6.8612    5.0982    1.2836 H   0  0  0  0  0
   10.9501    4.2459    0.9086 H   0  0  0  0  0
   12.6374    2.4775    0.6427 H   0  0  0  0  0
    9.6965   -0.0183   -1.2982 H   0  0  0  0  0
    8.0132    1.7496   -1.0188 H   0  0  0  0  0
   11.8291   -0.9617   -0.5801 H   0  0  0  0  0
   12.9923   -0.0213    0.3226 H   0  0  0  0  0
   13.7704    1.1293   -1.7086 H   0  0  0  0  0
   12.4685    0.3964   -2.6741 H   0  0  0  0  0
   14.4819   -1.3240   -1.2793 H   0  0  0  0  0
   17.4581   -1.6550   -2.2462 H   0  0  0  0  0
   19.4194   -0.2929   -1.6050 H   0  0  0  0  0
   17.4387    3.2561   -3.0368 H   0  0  0  0  0
   15.4699    1.9034   -3.6944 H   0  0  0  0  0
    6.6564    4.2188   -2.0479 H   0  0  0  0  0
    7.6550    7.8853   -3.6317 H   0  0  0  0  0
    9.3364    8.3116   -1.8347 H   0  0  0  0  0
    9.6632    6.5809   -0.0723 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8  9  2  0  0  0
  8 44  1  0  0  0
  9 29  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 12 13  2  0  0  0
 12 46  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 47  1  0  0  0
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 16 17  1  0  0  0
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 17 18  1  0  0  0
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 18 19  1  0  0  0
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 19 22  1  0  0  0
 19 21  2  0  0  0
 19 20  2  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 54  1  0  0  0
 24 25  2  0  0  0
 24 55  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 56  1  0  0  0
 27 57  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 58  1  0  0  0
 31 32  2  0  0  0
 32 33  1  0  0  0
 32 59  1  0  0  0
 33 34  2  0  0  0
 33 60  1  0  0  0
 34 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL126337

>  <PubChem CID>
10074653

>  <Formula>
C26H27ClN2O4S

>  <Molecular Weight>
499.022000

>  <IUPAC Name>
methyl (E)-6-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoate

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C26H27ClN2O4S/c1-33-26(30)7-3-2-6-25(22-5-4-17-28-19-22)21-10-8-20(9-11-21)16-18-29-34(31,32)24-14-12-23(27)13-15-24/h4-6,8-15,17,19,29H,2-3,7,16,18H2,1H3/b25-6+

>  <InChI Key>
AERMYTSNNRHMDS-KXEZBXAJSA-N

