
 CHEMBL162641

 64 66  0  0  0  0  0  0  0  0999 V2000
    2.3467   -0.3318    1.6451 C   0  0  0  0  0
    2.4853   -0.2118    0.1107 C   0  0  0  0  0
    3.6216   -1.1703   -0.3279 C   0  0  0  0  0
    1.1579   -0.7225   -0.5344 C   0  0  0  0  0
    1.2235   -0.6861   -2.0078 N   0  0  0  0  0
   -0.1410   -1.1543   -2.8742 S   0  0  0  0  0
    0.2614   -1.3033   -4.2540 O   0  0  0  0  0
   -0.8088   -2.2144   -2.1523 O   0  0  0  0  0
   -1.1687    0.2996   -2.7912 C   0  0  0  0  0
   -1.0854    1.2495   -3.8161 C   0  0  0  0  0
   -1.9301    2.3611   -3.8014 C   0  0  0  0  0
   -2.8590    2.5094   -2.7693 C   0  0  0  0  0
   -2.9537    1.5526   -1.7556 C   0  0  0  0  0
   -2.1117    0.4372   -1.7694 C   0  0  0  0  0
   -4.1311    4.1531   -2.7596 I   0  0  0  0  0
    2.7761    1.2685   -0.2186 C   0  0  0  0  0
    1.7416    2.2238   -0.2448 C   0  0  0  0  0
    1.9949    3.5671   -0.5375 C   0  0  0  0  0
    3.2941    3.9967   -0.7887 C   0  0  0  0  0
    4.3476    3.0826   -0.7487 C   0  0  0  0  0
    4.0831    1.7316   -0.4623 C   0  0  0  0  0
    5.7342    3.5340   -1.0201 C   0  0  0  0  0
    6.1998    3.4253   -2.2859 C   0  0  0  0  0
    5.4684    2.9284   -3.5066 C   0  0  0  0  0
    4.8920    4.1030   -4.3038 C   0  0  0  0  0
    4.3599    3.6857   -5.6684 C   0  0  0  0  0
    3.1992    2.7420   -5.5568 C   0  0  0  0  0
    3.2620    1.5270   -5.4852 O   0  0  0  0  0
    2.0113    3.3710   -5.5024 O   0  0  0  0  0
    6.6284    4.0938    0.0351 C   0  0  0  0  0
    6.5288    3.6764    1.3634 C   0  0  0  0  0
    7.2996    4.1350    2.3836 N   0  0  0  0  0
    8.2178    5.0721    2.0737 C   0  0  0  0  0
    8.3936    5.5784    0.7988 C   0  0  0  0  0
    7.5816    5.0887   -0.2247 C   0  0  0  0  0
    1.5117    0.2681    2.0245 H   0  0  0  0  0
    3.2551    0.0094    2.1562 H   0  0  0  0  0
    2.1693   -1.3712    1.9457 H   0  0  0  0  0
    4.5376   -1.0101    0.2526 H   0  0  0  0  0
    3.8716   -1.0456   -1.3877 H   0  0  0  0  0
    3.3354   -2.2177   -0.1760 H   0  0  0  0  0
    0.3029   -0.1392   -0.1821 H   0  0  0  0  0
    0.9829   -1.7607   -0.2240 H   0  0  0  0  0
    1.7024    0.1165   -2.4215 H   0  0  0  0  0
   -0.3886    1.1127   -4.6389 H   0  0  0  0  0
   -1.8694    3.0903   -4.6062 H   0  0  0  0  0
   -3.6901    1.6537   -0.9612 H   0  0  0  0  0
   -2.2092   -0.3218   -0.9960 H   0  0  0  0  0
    0.7130    1.9496   -0.0248 H   0  0  0  0  0
    1.1748    4.2810   -0.5600 H   0  0  0  0  0
    3.4813    5.0437   -1.0134 H   0  0  0  0  0
    4.9301    1.0498   -0.4331 H   0  0  0  0  0
    7.2260    3.7147   -2.5066 H   0  0  0  0  0
    4.6782    2.2188   -3.2434 H   0  0  0  0  0
    6.1820    2.3693   -4.1243 H   0  0  0  0  0
    5.6675    4.8646   -4.4547 H   0  0  0  0  0
    4.0895    4.5797   -3.7269 H   0  0  0  0  0
    5.1400    3.2056   -6.2691 H   0  0  0  0  0
    4.0388    4.5691   -6.2333 H   0  0  0  0  0
    1.3691    2.6346   -5.4545 H   0  0  0  0  0
    5.8047    2.9262    1.6687 H   0  0  0  0  0
    8.8254    5.4209    2.9040 H   0  0  0  0  0
    9.1398    6.3387    0.6028 H   0  0  0  0  0
    7.7013    5.5040   -1.2217 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2 16  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  6  9  1  0  0  0
  6  8  2  0  0  0
  6  7  2  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 11 12  2  0  0  0
 11 46  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 47  1  0  0  0
 14 48  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 18 19  2  0  0  0
 18 50  1  0  0  0
 19 20  1  0  0  0
 19 51  1  0  0  0
 20 21  2  0  0  0
 20 22  1  0  0  0
 21 52  1  0  0  0
 22 30  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 24 25  1  0  0  0
 24 54  1  0  0  0
 24 55  1  0  0  0
 25 26  1  0  0  0
 25 56  1  0  0  0
 25 57  1  0  0  0
 26 27  1  0  0  0
 26 58  1  0  0  0
 26 59  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 60  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 61  1  0  0  0
 32 33  2  0  0  0
 33 34  1  0  0  0
 33 62  1  0  0  0
 34 35  2  0  0  0
 34 63  1  0  0  0
 35 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL162641

>  <PubChem CID>
9830229

>  <Formula>
C27H29IN2O4S

>  <Molecular Weight>
604.503000

>  <IUPAC Name>
(E)-6-[3-[1-[(4-iodophenyl)sulfonylamino]-2-methylpropan-2-yl]phenyl]-6-pyridin-3-ylhex-5-enoic acid

>  <XlogP>
5.900

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)(CNS(=O)(=O)C1=CC=C(C=C1)I)C2=CC=CC(=C2)C(=CCCCC(=O)O)C3=CN=CC=C3

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

>  <InChI Std. ID>
InChI=1S/C27H29IN2O4S/c1-27(2,19-30-35(33,34)24-14-12-23(28)13-15-24)22-9-5-7-20(17-22)25(10-3-4-11-26(31)32)21-8-6-16-29-18-21/h5-10,12-18,30H,3-4,11,19H2,1-2H3,(H,31,32)/b25-10+

>  <InChI Key>
JILQVWNDRFJPRF-KIBLKLHPSA-N

