
 CHEMBL35744

 58 61  0  0  0  0  0  0  0  0999 V2000
    6.8739    7.3761    6.9658 C   0  0  0  0  0
    6.6159    6.0577    6.4987 O   0  0  0  0  0
    6.2940    5.9404    5.1741 C   0  0  0  0  0
    5.7143    4.7217    4.8181 C   0  0  0  0  0
    5.3367    4.4733    3.4975 C   0  0  0  0  0
    5.5487    5.4384    2.5062 C   0  0  0  0  0
    6.1425    6.6555    2.8659 C   0  0  0  0  0
    6.5137    6.9054    4.1914 C   0  0  0  0  0
    5.1737    5.1578    1.0669 C   0  0  0  0  0
    6.3520    4.7369    0.2219 C   0  0  0  0  0
    6.8335    3.4894    0.0059 C   0  0  0  0  0
    7.9441    3.2226   -0.8336 N   0  0  0  0  0
    8.8477    4.2705   -1.1094 C   0  0  0  0  0
   10.1908    4.0701   -1.4657 C   0  0  0  0  0
   11.0474    5.1455   -1.7374 C   0  0  0  0  0
   10.5830    6.4530   -1.6447 C   0  0  0  0  0
    9.2696    6.6839   -1.2512 C   0  0  0  0  0
    8.4248    5.6001   -0.9662 C   0  0  0  0  0
    7.0612    5.8610   -0.4640 C   0  0  0  0  0
    6.5787    6.9886   -0.5423 O   0  0  0  0  0
    8.1049    1.9192   -1.5228 C   0  0  0  0  0
    7.6678    1.9701   -2.9894 C   0  0  0  0  0
    8.6133    2.3824   -3.9557 C   0  0  0  0  0
    8.2368    2.4579   -5.2790 C   0  0  0  0  0
    6.9727    2.1284   -5.6865 C   0  0  0  0  0
    6.0187    1.7012   -4.7927 C   0  0  0  0  0
    6.3589    1.6081   -3.4269 C   0  0  0  0  0
    5.3019    1.1726   -2.5023 C   0  0  0  0  0
    4.5710    0.0635   -2.6762 C   0  0  0  0  0
    6.8015    2.2742   -7.0270 O   0  0  0  0  0
    8.1006    2.7695   -7.4107 C   0  0  0  0  0
    9.0300    2.8528   -6.3105 O   0  0  0  0  0
    6.2039    2.3344    0.8142 C   0  0  0  0  0
    6.9892    1.5316    1.4104 O   0  0  0  0  0
    4.9495    2.1637    0.8083 O   0  0  0  0  0
    5.1787    0.0867    2.2524 K   0  0  0  0  0
    7.0080    7.3243    8.0505 H   0  0  0  0  0
    6.0249    8.0385    6.7655 H   0  0  0  0  0
    7.7982    7.7760    6.5368 H   0  0  0  0  0
    5.5511    3.9632    5.5783 H   0  0  0  0  0
    4.8777    3.5235    3.2419 H   0  0  0  0  0
    6.3258    7.4172    2.1092 H   0  0  0  0  0
    6.9838    7.8564    4.4156 H   0  0  0  0  0
    4.6970    6.0558    0.6516 H   0  0  0  0  0
    4.3634    4.4239    1.0317 H   0  0  0  0  0
   10.6143    3.0720   -1.5105 H   0  0  0  0  0
   12.0822    4.9559   -2.0115 H   0  0  0  0  0
   11.2455    7.2883   -1.8540 H   0  0  0  0  0
    8.9053    7.7028   -1.1445 H   0  0  0  0  0
    7.5403    1.1252   -1.0235 H   0  0  0  0  0
    9.1392    1.5601   -1.4617 H   0  0  0  0  0
    9.6274    2.6491   -3.6851 H   0  0  0  0  0
    5.0218    1.4590   -5.1467 H   0  0  0  0  0
    5.1004    1.8288   -1.6643 H   0  0  0  0  0
    4.7241   -0.6064   -3.5167 H   0  0  0  0  0
    3.7805   -0.1814   -1.9745 H   0  0  0  0  0
    7.9809    3.7679   -7.8474 H   0  0  0  0  0
    8.5191    2.1006   -8.1712 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  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 40  1  0  0  0
  5  6  2  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
  9 45  1  0  0  0
 10 11  2  0  0  0
 10 19  1  0  0  0
 11 12  1  0  0  0
 11 33  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 46  1  0  0  0
 15 16  2  0  0  0
 15 47  1  0  0  0
 16 17  1  0  0  0
 16 48  1  0  0  0
 17 18  2  0  0  0
 17 49  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 50  1  0  0  0
 21 51  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 52  1  0  0  0
 24 25  2  0  0  0
 24 32  1  0  0  0
 25 26  1  0  0  0
 25 30  1  0  0  0
 26 27  2  0  0  0
 26 53  1  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 28 54  1  0  0  0
 29 55  1  0  0  0
 29 56  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 57  1  0  0  0
 31 58  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
M  CHG  2  35  -1  36   1
M  END

>  <Chemical Name>
CHEMBL35744

>  <PubChem CID>
44283787

>  <Formula>
C28H22KNO6

>  <Molecular Weight>
507.583000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC=C(C=C1)CC2=C(N(C3=CC=CC=C3C2=O)CC4=CC5=C(C=C4C=C)OCO5)C(=O)[O-].[K+]

>  <Isomeric SMILES>
COC1=CC=C(C=C1)CC2=C(N(C3=CC=CC=C3C2=O)CC4=CC5=C(C=C4C=C)OCO5)C(=O)[O-].[K+]

>  <InChI Std. ID>
InChI=1S/C28H23NO6.K/c1-3-18-13-24-25(35-16-34-24)14-19(18)15-29-23-7-5-4-6-21(23)27(30)22(26(29)28(31)32)12-17-8-10-20(33-2)11-9-17;/h3-11,13-14H,1,12,15-16H2,2H3,(H,31,32);/q;+1/p-1

>  <InChI Key>
FHYFUTFYKIRZET-UHFFFAOYSA-M

