
 CHEMBL37338

 56 59  0  0  0  0  0  0  0  0999 V2000
    1.3668    0.8078    1.9645 C   0  0  0  0  0
    2.5941    0.1700    1.6132 O   0  0  0  0  0
    3.0347   -0.7250    2.5406 C   0  0  0  0  0
    2.5243   -0.9240    3.6299 O   0  0  0  0  0
    4.1994   -1.4875    2.0271 C   0  0  0  0  0
    4.9240   -1.0554    0.9134 C   0  0  0  0  0
    5.9807   -1.8235    0.4057 C   0  0  0  0  0
    6.3143   -3.0268    1.0404 C   0  0  0  0  0
    5.6133   -3.4479    2.1709 C   0  0  0  0  0
    4.5569   -2.6802    2.6652 C   0  0  0  0  0
    6.7129   -1.3738   -0.8377 C   0  0  0  0  0
    6.0539   -1.8462   -2.1111 C   0  0  0  0  0
    5.1236   -1.2119   -2.8635 C   0  0  0  0  0
    4.6668   -1.7187   -4.1097 N   0  0  0  0  0
    4.7978   -3.0983   -4.3731 C   0  0  0  0  0
    3.9970   -3.7986   -5.2905 C   0  0  0  0  0
    4.1781   -5.1684   -5.5220 C   0  0  0  0  0
    5.1667   -5.8708   -4.8406 C   0  0  0  0  0
    5.9537   -5.2092   -3.9039 C   0  0  0  0  0
    5.7497   -3.8428   -3.6605 C   0  0  0  0  0
    6.5419   -3.1688   -2.6114 C   0  0  0  0  0
    7.5315   -3.7203   -2.1363 O   0  0  0  0  0
    4.0041   -0.8664   -5.1308 C   0  0  0  0  0
    4.7039    0.4714   -5.3704 C   0  0  0  0  0
    6.1054    0.5780   -5.2258 C   0  0  0  0  0
    6.6899    1.8223   -5.3113 C   0  0  0  0  0
    5.9569    2.9425   -5.6082 C   0  0  0  0  0
    4.6064    2.8757   -5.8649 C   0  0  0  0  0
    3.9777    1.6285   -5.7457 C   0  0  0  0  0
    2.2799    1.5788   -6.0696 Cl  0  0  0  0  0
    6.7137    4.0725   -5.6087 O   0  0  0  0  0
    7.9979    3.5360   -5.2173 C   0  0  0  0  0
    8.0022    2.1010   -5.0959 O   0  0  0  0  0
    4.5401    0.1195   -2.3335 C   0  0  0  0  0
    3.2802    0.2756   -2.3871 O   0  0  0  0  0
    5.3160    1.0425   -1.9482 O   0  0  0  0  0
    3.4104    2.6577   -1.6878 K   0  0  0  0  0
    0.9907    1.3185    1.0738 H   0  0  0  0  0
    1.5434    1.5518    2.7466 H   0  0  0  0  0
    0.6143    0.0784    2.2817 H   0  0  0  0  0
    4.6659   -0.1205    0.4253 H   0  0  0  0  0
    7.1212   -3.6441    0.6472 H   0  0  0  0  0
    5.8827   -4.3831    2.6559 H   0  0  0  0  0
    4.0059   -3.0257    3.5364 H   0  0  0  0  0
    7.7519   -1.7261   -0.7874 H   0  0  0  0  0
    6.8355   -0.2876   -0.8101 H   0  0  0  0  0
    3.1852   -3.3065   -5.8181 H   0  0  0  0  0
    3.5358   -5.6861   -6.2305 H   0  0  0  0  0
    5.3107   -6.9324   -5.0218 H   0  0  0  0  0
    6.7131   -5.7553   -3.3490 H   0  0  0  0  0
    2.9630   -0.7296   -4.8218 H   0  0  0  0  0
    3.9976   -1.3476   -6.1159 H   0  0  0  0  0
    6.7179   -0.2833   -4.9735 H   0  0  0  0  0
    4.0552    3.7671   -6.1412 H   0  0  0  0  0
    8.2797    3.9731   -4.2513 H   0  0  0  0  0
    8.7425    3.8273   -5.9658 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  9 10  2  0  0  0
  9 43  1  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 13  2  0  0  0
 12 21  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 14 23  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 17 18  2  0  0  0
 17 48  1  0  0  0
 18 19  1  0  0  0
 18 49  1  0  0  0
 19 20  2  0  0  0
 19 50  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 23 52  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 53  1  0  0  0
 26 27  2  0  0  0
 26 33  1  0  0  0
 27 28  1  0  0  0
 27 31  1  0  0  0
 28 29  2  0  0  0
 28 54  1  0  0  0
 29 30  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 55  1  0  0  0
 32 56  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
M  CHG  2  36  -1  37   1
M  END

>  <Chemical Name>
CHEMBL37338

>  <PubChem CID>
44283736

>  <Formula>
C27H19ClKNO7

>  <Molecular Weight>
543.997000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C27H20ClNO7.K/c1-34-27(33)16-6-4-5-15(9-16)10-19-24(26(31)32)29(21-8-3-2-7-18(21)25(19)30)13-17-11-22-23(12-20(17)28)36-14-35-22;/h2-9,11-12H,10,13-14H2,1H3,(H,31,32);/q;+1/p-1

>  <InChI Key>
CZRGJGXEHXIYNC-UHFFFAOYSA-M

