
 CHEMBL326397

 64 66  0  0  0  0  0  0  0  0999 V2000
   16.2920    0.7186    5.3771 C   0  0  0  0  0
   15.9910    1.4775    4.0946 C   0  0  0  0  0
   14.5134    1.8573    4.0011 C   0  0  0  0  0
   14.2166    2.6183    2.7078 C   0  0  0  0  0
   12.7475    3.0328    2.6340 C   0  0  0  0  0
   12.4514    3.8238    1.3575 C   0  0  0  0  0
   11.0015    4.3087    1.3431 C   0  0  0  0  0
   10.7024    5.1837    0.1222 C   0  0  0  0  0
    9.2482    5.6759    0.0778 C   0  0  0  0  0
    8.9016    6.5849    1.2361 C   0  0  0  0  0
    8.2037    6.0663    2.3403 C   0  0  0  0  0
    7.9005    6.8359    3.4523 C   0  0  0  0  0
    8.2809    8.1909    3.4532 C   0  0  0  0  0
    8.9777    8.7294    2.3581 C   0  0  0  0  0
    9.2924    7.9276    1.2614 C   0  0  0  0  0
    7.9342    8.9645    4.5674 C   0  0  0  0  0
    7.2224    8.3873    5.6141 C   0  0  0  0  0
    6.8932    7.0396    5.5325 C   0  0  0  0  0
    7.2567    6.2676    4.4843 N   0  0  0  0  0
    6.0339    6.3908    6.5864 C   0  0  0  0  0
    4.5386    6.6292    6.3305 C   0  0  0  0  0
    3.9489    5.7382    5.2562 C   0  0  0  0  0
    3.5457    4.4231    5.5304 C   0  0  0  0  0
    3.0161    3.6196    4.5205 C   0  0  0  0  0
    2.9001    4.1156    3.2206 C   0  0  0  0  0
    3.3091    5.4206    2.9074 C   0  0  0  0  0
    3.8275    6.2196    3.9411 C   0  0  0  0  0
    3.2086    5.9509    1.4894 C   0  0  0  0  0
    3.4683    7.1825    1.3087 O   0  0  0  0  0
    2.8668    5.1250    0.5840 O   0  0  0  0  0
    3.8223    6.4469    7.5647 O   0  0  0  0  0
    9.0480    6.3762   -1.1523 O   0  0  0  0  0
   17.3546    0.4613    5.4240 H   0  0  0  0  0
   15.7145   -0.2098    5.4280 H   0  0  0  0  0
   16.0497    1.3231    6.2569 H   0  0  0  0  0
   16.2713    0.8580    3.2349 H   0  0  0  0  0
   16.6098    2.3817    4.0589 H   0  0  0  0  0
   14.2399    2.4768    4.8643 H   0  0  0  0  0
   13.8958    0.9519    4.0454 H   0  0  0  0  0
   14.4666    1.9906    1.8443 H   0  0  0  0  0
   14.8517    3.5109    2.6549 H   0  0  0  0  0
   12.4986    3.6447    3.5099 H   0  0  0  0  0
   12.1081    2.1423    2.6714 H   0  0  0  0  0
   12.6425    3.1969    0.4784 H   0  0  0  0  0
   13.1259    4.6863    1.2958 H   0  0  0  0  0
   10.8174    4.8754    2.2626 H   0  0  0  0  0
   10.3244    3.4456    1.3527 H   0  0  0  0  0
   10.9115    4.6164   -0.7942 H   0  0  0  0  0
   11.3886    6.0402    0.0999 H   0  0  0  0  0
    8.5694    4.8150    0.0571 H   0  0  0  0  0
    7.8811    5.0265    2.3418 H   0  0  0  0  0
    9.2696    9.7764    2.3517 H   0  0  0  0  0
    9.8347    8.3551    0.4198 H   0  0  0  0  0
    8.1902   10.0193    4.6110 H   0  0  0  0  0
    6.9126    8.9873    6.4624 H   0  0  0  0  0
    6.3173    6.7882    7.5698 H   0  0  0  0  0
    6.2548    5.3164    6.6338 H   0  0  0  0  0
    4.3649    7.6777    6.0582 H   0  0  0  0  0
    3.6502    4.0146    6.5322 H   0  0  0  0  0
    2.7022    2.6027    4.7356 H   0  0  0  0  0
    2.4973    3.4843    2.4295 H   0  0  0  0  0
    4.1617    7.2266    3.6908 H   0  0  0  0  0
    2.8896    6.3307    7.3080 H   0  0  0  0  0
    8.1383    6.7284   -1.1097 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  6 45  1  0  0  0
  7  8  1  0  0  0
  7 46  1  0  0  0
  7 47  1  0  0  0
  8  9  1  0  0  0
  8 48  1  0  0  0
  8 49  1  0  0  0
  9 32  1  0  0  0
  9 10  1  0  0  0
  9 50  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 51  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 52  1  0  0  0
 15 53  1  0  0  0
 16 17  2  0  0  0
 16 54  1  0  0  0
 17 18  1  0  0  0
 17 55  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 20 21  1  0  0  0
 20 56  1  0  0  0
 20 57  1  0  0  0
 21 31  1  0  0  0
 21 22  1  0  0  0
 21 58  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 59  1  0  0  0
 24 25  2  0  0  0
 24 60  1  0  0  0
 25 26  1  0  0  0
 25 61  1  0  0  0
 26 27  2  0  0  0
 26 28  1  0  0  0
 27 62  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 31 63  1  0  0  0
 32 64  1  0  0  0
M  CHG  1  30  -1
M  END

>  <Chemical Name>
CHEMBL326397

>  <PubChem CID>
91929220

>  <Formula>
C27H32NO4-

>  <Molecular Weight>
434.556000

>  <IUPAC Name>
3-[1-hydroxy-2-[7-(1-hydroxynonyl)quinolin-2-yl]ethyl]benzoate

>  <XlogP>
6.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCCCCC(C1=CC2=C(C=C1)C=CC(=N2)CC(C3=CC=CC(=C3)C(=O)[O-])O)O

>  <Isomeric SMILES>
CCCCCCCCC(C1=CC2=C(C=C1)C=CC(=N2)CC(C3=CC=CC(=C3)C(=O)[O-])O)O

>  <InChI Std. ID>
InChI=1S/C27H33NO4/c1-2-3-4-5-6-7-11-25(29)21-13-12-19-14-15-23(28-24(19)17-21)18-26(30)20-9-8-10-22(16-20)27(31)32/h8-10,12-17,25-26,29-30H,2-7,11,18H2,1H3,(H,31,32)/p-1

>  <InChI Key>
AZLNSYZMGHXYPE-UHFFFAOYSA-M

