
 CHEMBL113792

 62 64  0  0  0  0  0  0  0  0999 V2000
   16.0060    0.5920    5.6348 C   0  0  0  0  0
   15.7545    1.3996    4.3714 C   0  0  0  0  0
   14.2892    1.8182    4.2572 C   0  0  0  0  0
   14.0384    2.6257    2.9824 C   0  0  0  0  0
   12.5778    3.0675    2.8848 C   0  0  0  0  0
   12.3230    3.8822    1.6151 C   0  0  0  0  0
   10.8706    4.3579    1.5502 C   0  0  0  0  0
   10.6116    5.2051    0.3015 C   0  0  0  0  0
    9.1486    5.6542    0.1621 C   0  0  0  0  0
    8.7112    6.5963    1.2616 C   0  0  0  0  0
    7.9773    6.1035    2.3554 C   0  0  0  0  0
    7.6018    6.9089    3.4218 C   0  0  0  0  0
    7.9587    8.2703    3.3885 C   0  0  0  0  0
    8.6798    8.7857    2.2990 C   0  0  0  0  0
    9.0576    7.9512    1.2475 C   0  0  0  0  0
    7.5787    9.0729    4.4698 C   0  0  0  0  0
    6.8801    8.5130    5.5343 C   0  0  0  0  0
    6.5712    7.1572    5.4924 C   0  0  0  0  0
    6.9287    6.3641    4.4503 N   0  0  0  0  0
    5.8414    6.4945    6.6356 C   0  0  0  0  0
    4.0971    7.0178    6.7487 S   0  0  0  0  0
    3.6041    6.0068    8.1293 C   0  0  0  0  0
    3.6191    6.5371    9.4226 C   0  0  0  0  0
    3.2244    5.7559   10.5097 C   0  0  0  0  0
    2.8011    4.4414   10.3069 C   0  0  0  0  0
    2.7736    3.9077    9.0131 C   0  0  0  0  0
    3.1796    4.6898    7.9260 C   0  0  0  0  0
    2.3211    2.5206    8.7493 C   0  0  0  0  0
    2.4089    1.9308    7.6891 O   0  0  0  0  0
    1.7523    1.9454    9.8241 O   0  0  0  0  0
    8.9931    6.3173   -1.0942 O   0  0  0  0  0
   17.0609    0.3078    5.6993 H   0  0  0  0  0
   15.4063   -0.3239    5.6405 H   0  0  0  0  0
   15.7553    1.1726    6.5283 H   0  0  0  0  0
   16.0407    0.8013    3.4987 H   0  0  0  0  0
   16.3957    2.2888    4.3800 H   0  0  0  0  0
   14.0099    2.4169    5.1328 H   0  0  0  0  0
   13.6501    0.9268    4.2586 H   0  0  0  0  0
   14.2998    2.0207    2.1058 H   0  0  0  0  0
   14.6897    3.5082    2.9727 H   0  0  0  0  0
   12.3191    3.6691    3.7648 H   0  0  0  0  0
   11.9245    2.1865    2.8929 H   0  0  0  0  0
   12.5526    3.2726    0.7330 H   0  0  0  0  0
   12.9939    4.7496    1.5942 H   0  0  0  0  0
   10.6513    4.9411    2.4515 H   0  0  0  0  0
   10.1994    3.4906    1.5515 H   0  0  0  0  0
   10.8889    4.6287   -0.5909 H   0  0  0  0  0
   11.2740    6.0808    0.3012 H   0  0  0  0  0
    8.4856    4.7808    0.1398 H   0  0  0  0  0
    7.6997    5.0519    2.3918 H   0  0  0  0  0
    8.9564    9.8366    2.2650 H   0  0  0  0  0
    9.6206    8.3611    0.4110 H   0  0  0  0  0
    7.8260   10.1309    4.4900 H   0  0  0  0  0
    6.5837    9.1284    6.3776 H   0  0  0  0  0
    6.3570    6.7287    7.5739 H   0  0  0  0  0
    5.8771    5.4070    6.5048 H   0  0  0  0  0
    3.9341    7.5642    9.5935 H   0  0  0  0  0
    3.2400    6.1733   11.5140 H   0  0  0  0  0
    2.4923    3.8441   11.1618 H   0  0  0  0  0
    3.1538    4.2737    6.9195 H   0  0  0  0  0
    1.4755    1.0644    9.4971 H   0  0  0  0  0
    9.1447    5.6529   -1.7866 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  6 44  1  0  0  0
  7  8  1  0  0  0
  7 45  1  0  0  0
  7 46  1  0  0  0
  8  9  1  0  0  0
  8 47  1  0  0  0
  8 48  1  0  0  0
  9 31  1  0  0  0
  9 10  1  0  0  0
  9 49  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 50  1  0  0  0
 12 13  2  0  0  0
 12 19  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 51  1  0  0  0
 15 52  1  0  0  0
 16 17  2  0  0  0
 16 53  1  0  0  0
 17 18  1  0  0  0
 17 54  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 20 21  1  0  0  0
 20 55  1  0  0  0
 20 56  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 57  1  0  0  0
 24 25  2  0  0  0
 24 58  1  0  0  0
 25 26  1  0  0  0
 25 59  1  0  0  0
 26 27  2  0  0  0
 26 28  1  0  0  0
 27 60  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 61  1  0  0  0
 31 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL113792

>  <PubChem CID>
15658119

>  <Formula>
C26H31NO3S

>  <Molecular Weight>
437.598000

>  <IUPAC Name>
3-[[7-(1-hydroxynonyl)quinolin-2-yl]methylsulfanyl]benzoic acid

>  <XlogP>
6.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCCCCC(C1=CC2=C(C=C1)C=CC(=N2)CSC3=CC=CC(=C3)C(=O)O)O

>  <Isomeric SMILES>
CCCCCCCCC(C1=CC2=C(C=C1)C=CC(=N2)CSC3=CC=CC(=C3)C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C26H31NO3S/c1-2-3-4-5-6-7-11-25(28)20-13-12-19-14-15-22(27-24(19)17-20)18-31-23-10-8-9-21(16-23)26(29)30/h8-10,12-17,25,28H,2-7,11,18H2,1H3,(H,29,30)

>  <InChI Key>
DWKSWMKBKAYEEJ-UHFFFAOYSA-N

