
 CHEMBL38270

 59 61  0  0  0  0  0  0  0  0999 V2000
    8.5501    0.0988   -0.1989 C   0  0  0  0  0
    7.3962    0.8821   -0.8220 C   0  0  0  0  0
    7.5117    1.1687   -2.3091 C   0  0  0  0  0
    8.7884    1.4309   -2.8508 C   0  0  0  0  0
    8.9009    1.7202   -4.1917 C   0  0  0  0  0
    7.8071    1.7566   -5.0144 C   0  0  0  0  0
    6.5349    1.5306   -4.5360 C   0  0  0  0  0
    6.3601    1.2648   -3.1597 C   0  0  0  0  0
    4.9276    1.2007   -2.6354 C   0  0  0  0  0
    4.3046   -0.1377   -2.7665 N   0  0  0  0  0
    3.5817   -0.4950   -3.9179 C   0  0  0  0  0
    2.8483    0.4149   -4.6935 C   0  0  0  0  0
    2.0058   -0.0291   -5.7213 C   0  0  0  0  0
    1.9049   -1.3871   -6.0156 C   0  0  0  0  0
    2.6474   -2.3081   -5.2825 C   0  0  0  0  0
    3.4605   -1.8590   -4.2361 C   0  0  0  0  0
    4.1423   -2.8410   -3.3613 C   0  0  0  0  0
    4.3976   -3.9659   -3.7679 O   0  0  0  0  0
    4.3247   -2.4206   -1.9311 C   0  0  0  0  0
    4.3231   -1.0807   -1.7038 C   0  0  0  0  0
    4.0210   -0.5166   -0.2702 C   0  0  0  0  0
    4.1006   -1.2410    0.7413 O   0  0  0  0  0
    3.2690    0.5353   -0.3056 O   0  0  0  0  0
    4.4513   -3.5709   -0.9526 C   0  0  0  0  0
    3.1927   -4.0447   -0.2442 C   0  0  0  0  0
    3.3093   -5.0220    0.7555 C   0  0  0  0  0
    2.2149   -5.3644    1.5528 C   0  0  0  0  0
    0.9986   -4.6979    1.3957 C   0  0  0  0  0
    0.8478   -3.7273    0.3974 C   0  0  0  0  0
    1.9337   -3.4764   -0.4651 C   0  0  0  0  0
   -0.3521   -2.8248    0.3535 C   0  0  0  0  0
   -0.3073   -1.8659   -0.5073 O   0  0  0  0  0
   -1.1590   -2.8033    1.3230 O   0  0  0  0  0
    8.1333    2.0745   -6.2958 O   0  0  0  0  0
    9.5658    2.2141   -6.1834 C   0  0  0  0  0
   10.0575    2.0135   -4.8433 O   0  0  0  0  0
    1.0000    0.0000    0.0000 K   0  0  0  0  0
    1.0000    0.0000    0.0000 K   0  0  0  0  0
    8.3053   -0.1696    0.8343 H   0  0  0  0  0
    9.4736    0.6851   -0.1691 H   0  0  0  0  0
    8.7456   -0.8262   -0.7518 H   0  0  0  0  0
    7.2747    1.8344   -0.2928 H   0  0  0  0  0
    6.5029    0.2881   -0.6347 H   0  0  0  0  0
    9.6860    1.4276   -2.2419 H   0  0  0  0  0
    5.6894    1.5947   -5.2125 H   0  0  0  0  0
    4.3395    1.9776   -3.1357 H   0  0  0  0  0
    4.9418    1.5476   -1.5988 H   0  0  0  0  0
    2.8588    1.4786   -4.4831 H   0  0  0  0  0
    1.4125    0.6891   -6.2830 H   0  0  0  0  0
    1.2385   -1.7295   -6.8039 H   0  0  0  0  0
    2.5612   -3.3722   -5.4915 H   0  0  0  0  0
    5.1902   -3.2913   -0.1900 H   0  0  0  0  0
    4.8938   -4.4414   -1.4542 H   0  0  0  0  0
    4.2705   -5.4968    0.9432 H   0  0  0  0  0
    2.3290   -6.1091    2.3366 H   0  0  0  0  0
    0.1783   -4.9064    2.0812 H   0  0  0  0  0
    1.8061   -2.7718   -1.2795 H   0  0  0  0  0
    9.8466    3.2217   -6.5118 H   0  0  0  0  0
   10.0445    1.4828   -6.8446 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  2 43  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7  8  2  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
  9 47  1  0  0  0
 10 20  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 48  1  0  0  0
 13 14  2  0  0  0
 13 49  1  0  0  0
 14 15  1  0  0  0
 14 50  1  0  0  0
 15 16  2  0  0  0
 15 51  1  0  0  0
 16 17  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 24 25  1  0  0  0
 24 52  1  0  0  0
 24 53  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 54  1  0  0  0
 27 28  2  0  0  0
 27 55  1  0  0  0
 28 29  1  0  0  0
 28 56  1  0  0  0
 29 30  2  0  0  0
 29 31  1  0  0  0
 30 57  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 34 35  1  0  0  0
 35 36  1  0  0  0
 35 58  1  0  0  0
 35 59  1  0  0  0
M  CHG  4  23  -1  33  -1  37   1  38   1
M  END

>  <Chemical Name>
CHEMBL38270

>  <PubChem CID>
10076526

>  <Formula>
C28H21K2NO7

>  <Molecular Weight>
561.673000

>  <IUPAC Name>
dipotassium;3-[(3-carboxylatophenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxoquinoline-2-carboxylate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCC1=CC2=C(C=C1CN3C4=CC=CC=C4C(=O)C(=C3C(=O)[O-])CC5=CC=CC(=C5)C(=O)[O-])OCO2.[K+].[K+]

>  <Isomeric SMILES>
CCC1=CC2=C(C=C1CN3C4=CC=CC=C4C(=O)C(=C3C(=O)[O-])CC5=CC=CC(=C5)C(=O)[O-])OCO2.[K+].[K+]

>  <InChI Std. ID>
InChI=1S/C28H23NO7.2K/c1-2-17-12-23-24(36-15-35-23)13-19(17)14-29-22-9-4-3-8-20(22)26(30)21(25(29)28(33)34)11-16-6-5-7-18(10-16)27(31)32;;/h3-10,12-13H,2,11,14-15H2,1H3,(H,31,32)(H,33,34);;/q;2*+1/p-2

>  <InChI Key>
AKTRBHNRMNOJHP-UHFFFAOYSA-L

