
 CHEMBL316674

 64 66  0  0  0  0  0  0  0  0999 V2000
    1.3902   -2.0401    6.7477 C   0  0  0  0  0
    1.9335   -0.9384    6.0895 C   0  0  0  0  0
    3.2244   -1.0050    5.5624 C   0  0  0  0  0
    3.9855   -2.1744    5.6931 C   0  0  0  0  0
    3.4275   -3.2783    6.3517 C   0  0  0  0  0
    2.1365   -3.2098    6.8782 C   0  0  0  0  0
    5.3699   -2.2570    5.0988 C   0  0  0  0  0
    5.3271   -2.7497    3.6510 C   0  0  0  0  0
    6.7289   -2.8436    3.0443 C   0  0  0  0  0
    6.6632   -3.3170    1.5913 C   0  0  0  0  0
    8.0524   -3.4376    0.9667 C   0  0  0  0  0
    7.9605   -3.8777   -0.4949 C   0  0  0  0  0
    9.2617   -3.9415   -1.0889 O   0  0  0  0  0
    9.9477   -5.1087   -0.8827 C   0  0  0  0  0
   11.2870   -5.0077   -0.4741 C   0  0  0  0  0
   12.0379   -6.1827   -0.2995 C   0  0  0  0  0
   11.4677   -7.4381   -0.5317 C   0  0  0  0  0
   10.1470   -7.5209   -0.9749 C   0  0  0  0  0
    9.3924   -6.3601   -1.1588 C   0  0  0  0  0
   12.4286   -8.9219   -0.3029 S   0  0  0  0  0
   12.1458   -9.2025    1.4354 C   0  0  0  0  0
   11.0785  -10.0044    1.8532 C   0  0  0  0  0
   10.8588  -10.2345    3.2125 C   0  0  0  0  0
   11.7114   -9.6703    4.1621 C   0  0  0  0  0
   12.7867   -8.8733    3.7511 C   0  0  0  0  0
   13.0007   -8.6394    2.3870 C   0  0  0  0  0
   13.7229   -8.2580    4.7205 C   0  0  0  0  0
   14.5830   -7.4380    4.4586 O   0  0  0  0  0
   13.5572   -8.7233    5.9710 O   0  0  0  0  0
   11.9455   -3.6666   -0.2496 C   0  0  0  0  0
   12.4048   -3.0396   -1.5586 C   0  0  0  0  0
   13.1075   -1.7472   -1.2780 C   0  0  0  0  0
   12.5849   -0.6949   -0.9475 O   0  0  0  0  0
   14.4460   -1.8445   -1.3805 O   0  0  0  0  0
    0.3848   -1.9879    7.1565 H   0  0  0  0  0
    1.3510   -0.0270    5.9843 H   0  0  0  0  0
    3.6328   -0.1393    5.0460 H   0  0  0  0  0
    3.9957   -4.1997    6.4559 H   0  0  0  0  0
    1.7123   -4.0704    7.3884 H   0  0  0  0  0
    5.9900   -2.9256    5.7092 H   0  0  0  0  0
    5.8479   -1.2705    5.1499 H   0  0  0  0  0
    4.7115   -2.0714    3.0465 H   0  0  0  0  0
    4.8445   -3.7345    3.6078 H   0  0  0  0  0
    7.3394   -3.5389    3.6329 H   0  0  0  0  0
    7.2175   -1.8628    3.0899 H   0  0  0  0  0
    6.0584   -2.6134    1.0062 H   0  0  0  0  0
    6.1585   -4.2900    1.5462 H   0  0  0  0  0
    8.6578   -4.1541    1.5348 H   0  0  0  0  0
    8.5829   -2.4791    1.0245 H   0  0  0  0  0
    7.4016   -3.1240   -1.0616 H   0  0  0  0  0
    7.3976   -4.8116   -0.5918 H   0  0  0  0  0
   13.0777   -6.1142    0.0146 H   0  0  0  0  0
    9.6983   -8.4865   -1.1941 H   0  0  0  0  0
    8.3837   -6.4525   -1.5486 H   0  0  0  0  0
   10.4106  -10.4554    1.1228 H   0  0  0  0  0
   10.0252  -10.8559    3.5307 H   0  0  0  0  0
   11.5305   -9.8572    5.2181 H   0  0  0  0  0
   13.8386   -8.0210    2.0709 H   0  0  0  0  0
   14.2524   -8.2633    6.4866 H   0  0  0  0  0
   12.8007   -3.7853    0.4291 H   0  0  0  0  0
   11.2550   -2.9980    0.2802 H   0  0  0  0  0
   11.5667   -2.8306   -2.2328 H   0  0  0  0  0
   13.0795   -3.7101   -2.1049 H   0  0  0  0  0
   14.7684   -0.9459   -1.1581 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
 10 46  1  0  0  0
 10 47  1  0  0  0
 11 12  1  0  0  0
 11 48  1  0  0  0
 11 49  1  0  0  0
 12 13  1  0  0  0
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 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 30  1  0  0  0
 16 17  2  0  0  0
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 20 21  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 55  1  0  0  0
 23 24  2  0  0  0
 23 56  1  0  0  0
 24 25  1  0  0  0
 24 57  1  0  0  0
 25 26  2  0  0  0
 25 27  1  0  0  0
 26 58  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 59  1  0  0  0
 30 31  1  0  0  0
 30 60  1  0  0  0
 30 61  1  0  0  0
 31 32  1  0  0  0
 31 62  1  0  0  0
 31 63  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL316674

>  <PubChem CID>
14739706

>  <Formula>
C28H30O5S

>  <Molecular Weight>
478.603000

>  <IUPAC Name>
3-[3-(2-carboxyethyl)-4-(6-phenylhexoxy)phenyl]sulfanylbenzoic acid

>  <XlogP>
7.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C=C1)CCCCCCOC2=C(C=C(C=C2)SC3=CC=CC(=C3)C(=O)O)CCC(=O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)CCCCCCOC2=C(C=C(C=C2)SC3=CC=CC(=C3)C(=O)O)CCC(=O)O

>  <InChI Std. ID>
InChI=1S/C28H30O5S/c29-27(30)17-14-22-19-25(34-24-13-8-12-23(20-24)28(31)32)15-16-26(22)33-18-7-2-1-4-9-21-10-5-3-6-11-21/h3,5-6,8,10-13,15-16,19-20H,1-2,4,7,9,14,17-18H2,(H,29,30)(H,31,32)

>  <InChI Key>
FBEMCSMSIPPNBK-UHFFFAOYSA-N

