
 CHEMBL326397

 65 66  0  0  0  0  0  0  0  0999 V2000
    2.9841    5.8853   -0.3738 Li  0  0  0  0  0
   16.1996    0.6485    5.4559 C   0  0  0  0  0
   15.9254    1.4286    4.1801 C   0  0  0  0  0
   14.4561    1.8358    4.0785 C   0  0  0  0  0
   14.1817    2.6164    2.7918 C   0  0  0  0  0
   12.7176    3.0483    2.7104 C   0  0  0  0  0
   12.4358    3.8462    1.4354 C   0  0  0  0  0
   10.9849    4.3283    1.4071 C   0  0  0  0  0
   10.6927    5.1854    0.1722 C   0  0  0  0  0
    9.2334    5.6681    0.1058 C   0  0  0  0  0
    8.8652    6.6003    1.2398 C   0  0  0  0  0
    8.1530    6.0969    2.3440 C   0  0  0  0  0
    7.8512    6.8764    3.4510 C   0  0  0  0  0
    8.2616    8.2216    3.4542 C   0  0  0  0  0
    8.9607    8.7490    2.3562 C   0  0  0  0  0
    9.2640    7.9411    1.2598 C   0  0  0  0  0
    7.9505    8.9977    4.5764 C   0  0  0  0  0
    7.2486    8.4306    5.6343 C   0  0  0  0  0
    6.8792    7.0940    5.5473 C   0  0  0  0  0
    7.1853    6.3237    4.4779 N   0  0  0  0  0
    6.0448    6.4602    6.6312 C   0  0  0  0  0
    4.5448    6.6765    6.3844 C   0  0  0  0  0
    3.9363    5.6693    5.4274 C   0  0  0  0  0
    3.5904    4.3798    5.8586 C   0  0  0  0  0
    3.0531    3.4531    4.9671 C   0  0  0  0  0
    2.8711    3.7969    3.6283 C   0  0  0  0  0
    3.2222    5.0715    3.1618 C   0  0  0  0  0
    3.7485    6.0010    4.0748 C   0  0  0  0  0
    3.0677    5.4154    1.7283 C   0  0  0  0  0
    3.2830    6.5907    1.2659 O   0  0  0  0  0
    2.7333    4.5565    0.8390 O   0  0  0  0  0
    3.8573    6.6268    7.6442 O   0  0  0  0  0
    8.9949    6.3255   -1.1406 O   0  0  0  0  0
   17.2568    0.3706    5.5104 H   0  0  0  0  0
   15.6047   -0.2698    5.4896 H   0  0  0  0  0
   15.9595    1.2464    6.3410 H   0  0  0  0  0
   16.2028    0.8144    3.3156 H   0  0  0  0  0
   16.5610    2.3216    4.1615 H   0  0  0  0  0
   14.1858    2.4501    4.9462 H   0  0  0  0  0
   13.8226    0.9408    4.1071 H   0  0  0  0  0
   14.4322    1.9960    1.9229 H   0  0  0  0  0
   14.8278    3.5020    2.7551 H   0  0  0  0  0
   12.4701    3.6595    3.5872 H   0  0  0  0  0
   12.0691    2.1642    2.7409 H   0  0  0  0  0
   12.6379    3.2240    0.5555 H   0  0  0  0  0
   13.1101    4.7097    1.3858 H   0  0  0  0  0
   10.7932    4.9069    2.3176 H   0  0  0  0  0
   10.3096    3.4643    1.4228 H   0  0  0  0  0
   10.9142    4.6085   -0.7352 H   0  0  0  0  0
   11.3743    6.0458    0.1484 H   0  0  0  0  0
    8.5637    4.8000    0.1145 H   0  0  0  0  0
    7.8336    5.0560    2.3567 H   0  0  0  0  0
    9.2758    9.7897    2.3520 H   0  0  0  0  0
    9.8142    8.3692    0.4265 H   0  0  0  0  0
    8.2430   10.0424    4.6290 H   0  0  0  0  0
    6.9868    9.0277    6.5019 H   0  0  0  0  0
    6.3365    6.8868    7.6001 H   0  0  0  0  0
    6.2843    5.3912    6.7012 H   0  0  0  0  0
    4.3623    7.6890    6.0028 H   0  0  0  0  0
    3.7501    4.0885    6.8944 H   0  0  0  0  0
    2.7893    2.4566    5.3109 H   0  0  0  0  0
    2.4658    3.0601    2.9371 H   0  0  0  0  0
    4.0434    6.9864    3.7115 H   0  0  0  0  0
    2.9194    6.4651    7.4384 H   0  0  0  0  0
    9.7958    6.8245   -1.3683 H   0  0  0  0  0
  2  3  1  0  0  0
  2 34  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 10  1  0  0  0
  9 49  1  0  0  0
  9 50  1  0  0  0
 10 33  1  0  0  0
 10 11  1  0  0  0
 10 51  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 52  1  0  0  0
 13 14  2  0  0  0
 13 20  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 53  1  0  0  0
 16 54  1  0  0  0
 17 18  2  0  0  0
 17 55  1  0  0  0
 18 19  1  0  0  0
 18 56  1  0  0  0
 19 20  2  0  0  0
 19 21  1  0  0  0
 21 22  1  0  0  0
 21 57  1  0  0  0
 21 58  1  0  0  0
 22 32  1  0  0  0
 22 23  1  0  0  0
 22 59  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 60  1  0  0  0
 25 26  2  0  0  0
 25 61  1  0  0  0
 26 27  1  0  0  0
 26 62  1  0  0  0
 27 28  2  0  0  0
 27 29  1  0  0  0
 28 63  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 32 64  1  0  0  0
 33 65  1  0  0  0
M  CHG  2   1   1  31  -1
M  END

>  <Chemical Name>
CHEMBL326397

>  <PubChem CID>
44340786

>  <Formula>
C27H32LiNO4

>  <Molecular Weight>
441.496000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

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

>  <Isomeric SMILES>
[Li+].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.Li/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);/q;+1/p-1

>  <InChI Key>
DFBKAUYVIUMLDB-UHFFFAOYSA-M

