
 CHEMBL35527

 61 64  0  0  0  0  0  0  0  0999 V2000
    7.3844    6.5718    6.2717 C   0  0  0  0  0
    6.7844    5.4237    5.6831 O   0  0  0  0  0
    6.5851    5.4776    4.3302 C   0  0  0  0  0
    5.6612    4.5543    3.8348 C   0  0  0  0  0
    5.3392    4.4976    2.4687 C   0  0  0  0  0
    5.9890    5.3637    1.5702 C   0  0  0  0  0
    6.9185    6.2882    2.0882 C   0  0  0  0  0
    7.2221    6.3407    3.4504 C   0  0  0  0  0
    5.7113    5.3598    0.0698 C   0  0  0  0  0
    6.9296    5.0068   -0.7627 C   0  0  0  0  0
    7.2989    3.7889   -1.2163 C   0  0  0  0  0
    8.5034    3.5108   -1.9093 N   0  0  0  0  0
    9.4812    4.5252   -2.0186 C   0  0  0  0  0
   10.8060    4.3071   -2.4363 C   0  0  0  0  0
   11.7225    5.3588   -2.5759 C   0  0  0  0  0
   11.3412    6.6643   -2.2953 C   0  0  0  0  0
   10.0491    6.9122   -1.8496 C   0  0  0  0  0
    9.1407    5.8513   -1.6964 C   0  0  0  0  0
    7.7932    6.1505   -1.1700 C   0  0  0  0  0
    7.4273    7.3145   -1.0439 O   0  0  0  0  0
    8.7326    2.1791   -2.5202 C   0  0  0  0  0
    8.1925    2.0803   -3.9416 C   0  0  0  0  0
    8.6568    2.9890   -4.9189 C   0  0  0  0  0
    8.2239    2.8606   -6.2211 C   0  0  0  0  0
    7.3501    1.8743   -6.5950 C   0  0  0  0  0
    6.8640    0.9625   -5.6866 C   0  0  0  0  0
    7.2934    1.0624   -4.3530 C   0  0  0  0  0
    6.6963   -0.1494   -3.2683 Cl  0  0  0  0  0
    7.0629    1.9120   -7.9235 O   0  0  0  0  0
    7.8541    3.0461   -8.3399 C   0  0  0  0  0
    8.6032    3.6455   -7.2639 O   0  0  0  0  0
    6.2917    2.6744   -0.9140 C   0  0  0  0  0
    6.6136    1.7806   -0.0750 O   0  0  0  0  0
    5.2202    2.6497   -1.5927 O   0  0  0  0  0
    4.4143    3.6223    1.9496 O   0  0  0  0  0
    3.5013    3.0584    2.8855 C   0  0  0  0  0
    2.4270    2.2694    2.1622 C   0  0  0  0  0
    2.5804    1.5120    1.2105 O   0  0  0  0  0
    1.2082    2.4189    2.7231 O   0  0  0  0  0
    4.4025    0.5991   -0.4727 K   0  0  0  0  0
    7.3426    6.4489    7.3582 H   0  0  0  0  0
    6.8308    7.4825    6.0181 H   0  0  0  0  0
    8.4377    6.6568    5.9867 H   0  0  0  0  0
    5.2053    3.8862    4.5573 H   0  0  0  0  0
    7.4245    6.9879    1.4263 H   0  0  0  0  0
    7.9669    7.0562    3.7809 H   0  0  0  0  0
    5.3326    6.3538   -0.2034 H   0  0  0  0  0
    4.8699    4.7008   -0.1622 H   0  0  0  0  0
   11.1769    3.3145   -2.6656 H   0  0  0  0  0
   12.7367    5.1496   -2.9074 H   0  0  0  0  0
   12.0466    7.4821   -2.4109 H   0  0  0  0  0
    9.7456    7.9296   -1.6125 H   0  0  0  0  0
    8.3036    1.4071   -1.8785 H   0  0  0  0  0
    9.7894    1.8963   -2.5411 H   0  0  0  0  0
    9.3489    3.7866   -4.6777 H   0  0  0  0  0
    6.1791    0.1856   -6.0065 H   0  0  0  0  0
    7.1874    3.8029   -8.7689 H   0  0  0  0  0
    8.5572    2.7172   -9.1140 H   0  0  0  0  0
    3.0170    3.8489    3.4718 H   0  0  0  0  0
    4.0131    2.3471    3.5443 H   0  0  0  0  0
    0.5941    1.9023    2.1617 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  3  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 35  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 45  1  0  0  0
  8 46  1  0  0  0
  9 10  1  0  0  0
  9 47  1  0  0  0
  9 48  1  0  0  0
 10 11  2  0  0  0
 10 19  1  0  0  0
 11 12  1  0  0  0
 11 32  1  0  0  0
 12 13  1  0  0  0
 12 21  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 49  1  0  0  0
 15 16  2  0  0  0
 15 50  1  0  0  0
 16 17  1  0  0  0
 16 51  1  0  0  0
 17 18  2  0  0  0
 17 52  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 53  1  0  0  0
 21 54  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 55  1  0  0  0
 24 25  2  0  0  0
 24 31  1  0  0  0
 25 26  1  0  0  0
 25 29  1  0  0  0
 26 27  2  0  0  0
 26 56  1  0  0  0
 27 28  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 57  1  0  0  0
 30 58  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 35 36  1  0  0  0
 36 37  1  0  0  0
 36 59  1  0  0  0
 36 60  1  0  0  0
 37 39  1  0  0  0
 37 38  2  0  0  0
 39 61  1  0  0  0
M  CHG  2  34  -1  40   1
M  END

>  <Chemical Name>
CHEMBL35527

>  <PubChem CID>
44283667

>  <Formula>
C28H21ClKNO9

>  <Molecular Weight>
590.022000

>  <IUPAC Name>
potassium;3-[[2-(carboxymethoxy)-4-methoxyphenyl]methyl]-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-oxoquinoline-2-carboxylate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
COC1=CC(=C(C=C1)CC2=C(N(C3=CC=CC=C3C2=O)CC4=CC5=C(C=C4Cl)OCO5)C(=O)[O-])OCC(=O)O.[K+]

>  <Isomeric SMILES>
COC1=CC(=C(C=C1)CC2=C(N(C3=CC=CC=C3C2=O)CC4=CC5=C(C=C4Cl)OCO5)C(=O)[O-])OCC(=O)O.[K+]

>  <InChI Std. ID>
InChI=1S/C28H22ClNO9.K/c1-36-17-7-6-15(22(10-17)37-13-25(31)32)8-19-26(28(34)35)30(21-5-3-2-4-18(21)27(19)33)12-16-9-23-24(11-20(16)29)39-14-38-23;/h2-7,9-11H,8,12-14H2,1H3,(H,31,32)(H,34,35);/q;+1/p-1

>  <InChI Key>
FCAHQTXEKQTSAO-UHFFFAOYSA-M

