
 CHEMBL115658

 61 63  0  0  0  0  0  0  0  0999 V2000
   10.8807    3.1517   -5.9319 C   0  0  0  0  0
    9.4988    3.2237   -5.7655 C   0  0  0  0  0
    8.7984    2.1322   -5.2492 C   0  0  0  0  0
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    8.6167   -0.1190   -2.7982 C   0  0  0  0  0
    7.9094   -1.3390   -2.2114 C   0  0  0  0  0
    7.7813   -1.2327   -0.6913 C   0  0  0  0  0
    7.1019   -2.3668   -0.1433 O   0  0  0  0  0
    7.7908   -3.5503   -0.1078 C   0  0  0  0  0
    7.0922   -4.7429   -0.3441 C   0  0  0  0  0
    7.6932   -5.9628   -0.3209 N   0  0  0  0  0
    9.0203   -6.0234   -0.0526 C   0  0  0  0  0
    9.7696   -4.8857    0.2290 C   0  0  0  0  0
    9.1455   -3.6405    0.2072 C   0  0  0  0  0
    9.6630   -7.3895   -0.0630 C   0  0  0  0  0
   10.8023   -7.6044   -1.4689 S   0  0  0  0  0
   11.1657   -9.3680   -1.2426 C   0  0  0  0  0
   12.0755   -9.8864   -2.3271 C   0  0  0  0  0
   13.4693   -9.7990   -2.1954 C   0  0  0  0  0
   14.3099  -10.2744   -3.2036 C   0  0  0  0  0
   13.7683  -10.8434   -4.3569 C   0  0  0  0  0
   12.3799  -10.9306   -4.5081 C   0  0  0  0  0
   11.5386  -10.4439   -3.4985 C   0  0  0  0  0
   11.7559  -11.5308   -5.7124 C   0  0  0  0  0
   10.5684  -11.5400   -5.9727 O   0  0  0  0  0
   12.6519  -12.1278   -6.5200 O   0  0  0  0  0
    5.6517   -4.7460   -0.6575 C   0  0  0  0  0
    4.9396   -5.8637   -0.8735 C   0  0  0  0  0
    3.5076   -5.8694   -1.1882 C   0  0  0  0  0
    2.8400   -6.8758   -1.3474 O   0  0  0  0  0
    2.9655   -4.6466   -1.2975 O   0  0  0  0  0
   11.4250    4.0016   -6.3346 H   0  0  0  0  0
    8.9658    4.1307   -6.0379 H   0  0  0  0  0
    7.7207    2.2041   -5.1225 H   0  0  0  0  0
   11.4124   -0.0035   -4.7931 H   0  0  0  0  0
   12.6416    1.9323   -5.7093 H   0  0  0  0  0
    9.2292   -1.1484   -4.6074 H   0  0  0  0  0
    7.7233   -0.2667   -4.7690 H   0  0  0  0  0
    8.0722    0.7925   -2.5213 H   0  0  0  0  0
    9.6186   -0.0340   -2.3584 H   0  0  0  0  0
    8.4588   -2.2484   -2.4818 H   0  0  0  0  0
    6.9099   -1.4492   -2.6502 H   0  0  0  0  0
    7.1593   -0.3621   -0.4511 H   0  0  0  0  0
    8.7444   -1.0509   -0.2042 H   0  0  0  0  0
   10.8288   -4.9604    0.4566 H   0  0  0  0  0
    9.7366   -2.7660    0.4530 H   0  0  0  0  0
    8.8805   -8.1539   -0.1232 H   0  0  0  0  0
   10.2079   -7.5409    0.8751 H   0  0  0  0  0
   10.2298   -9.9381   -1.2438 H   0  0  0  0  0
   11.6349   -9.5197   -0.2640 H   0  0  0  0  0
   13.9088   -9.3516   -1.3060 H   0  0  0  0  0
   15.3887  -10.1987   -3.0917 H   0  0  0  0  0
   14.4353  -11.2091   -5.1336 H   0  0  0  0  0
   10.4582  -10.5004   -3.6271 H   0  0  0  0  0
   12.1008  -12.4972   -7.2415 H   0  0  0  0  0
    5.1726   -3.7730   -0.7084 H   0  0  0  0  0
    5.3919   -6.8484   -0.8242 H   0  0  0  0  0
    2.0280   -4.8314   -1.5115 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  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 37  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
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 10 47  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
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 22 23  1  0  0  0
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 23 55  1  0  0  0
 24 25  1  0  0  0
 24 56  1  0  0  0
 25 26  2  0  0  0
 25 27  1  0  0  0
 26 57  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 58  1  0  0  0
 30 31  2  0  0  0
 30 59  1  0  0  0
 31 32  1  0  0  0
 31 60  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL115658

>  <PubChem CID>
10050724

>  <Formula>
C27H27NO5S

>  <Molecular Weight>
477.575000

>  <IUPAC Name>
3-[[6-[(E)-2-carboxyethenyl]-5-(4-phenylbutoxy)pyridin-2-yl]methylsulfanylmethyl]benzoic acid

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC=C(C=C1)CCCCOC2=C(N=C(C=C2)CSCC3=CC=CC(=C3)C(=O)O)C=CC(=O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)CCCCOC2=C(N=C(C=C2)CSCC3=CC=CC(=C3)C(=O)O)/C=C/C(=O)O

>  <InChI Std. ID>
InChI=1S/C27H27NO5S/c29-26(30)15-13-24-25(33-16-5-4-9-20-7-2-1-3-8-20)14-12-23(28-24)19-34-18-21-10-6-11-22(17-21)27(31)32/h1-3,6-8,10-15,17H,4-5,9,16,18-19H2,(H,29,30)(H,31,32)/b15-13+

>  <InChI Key>
AYQLHLVAMFCCJH-FYWRMAATSA-N

