
 CHEMBL56349

 54 58  0  0  0  0  0  0  0  0999 V2000
    3.1202    3.9293   -0.4374 C   0  0  0  0  0
    3.6340    2.6203   -0.6505 O   0  0  0  0  0
    4.2009    1.9801    0.4217 C   0  0  0  0  0
    4.4460    2.5897    1.6587 C   0  0  0  0  0
    5.0595    1.8795    2.6926 C   0  0  0  0  0
    5.4402    0.5572    2.4986 C   0  0  0  0  0
    5.1953   -0.0616    1.2741 C   0  0  0  0  0
    4.5601    0.6311    0.2259 C   0  0  0  0  0
    4.3188   -0.0820   -1.0950 C   0  0  0  0  0
    3.5372   -1.3226   -0.9688 N   0  0  0  0  0
    2.1257   -1.2791   -0.7636 C   0  0  0  0  0
    1.4038   -0.0735   -0.7720 C   0  0  0  0  0
    0.0280   -0.0427   -0.5352 C   0  0  0  0  0
   -0.6526   -1.2210   -0.2779 C   0  0  0  0  0
    0.0417   -2.4286   -0.2877 C   0  0  0  0  0
    1.4267   -2.4767   -0.5506 C   0  0  0  0  0
    2.1215   -3.7844   -0.6460 C   0  0  0  0  0
    3.4523   -3.8008   -0.8783 C   0  0  0  0  0
    4.2292   -2.5235   -1.0069 C   0  0  0  0  0
    5.4486   -2.5912   -1.1734 O   0  0  0  0  0
    4.3057   -5.0361   -1.0813 C   0  0  0  0  0
    5.2577   -5.2400    0.0755 C   0  0  0  0  0
    5.1291   -4.8536    1.2244 O   0  0  0  0  0
    6.3056   -6.0225   -0.2660 O   0  0  0  0  0
    1.3983   -5.0778   -0.5884 C   0  0  0  0  0
    1.2592   -5.7692    0.6240 C   0  0  0  0  0
    0.5205   -6.9347    0.6132 C   0  0  0  0  0
   -0.0579   -7.4195   -0.5379 C   0  0  0  0  0
    0.0693   -6.7711   -1.7464 C   0  0  0  0  0
    0.8048   -5.5840   -1.7683 C   0  0  0  0  0
   -0.7512   -8.5700   -0.3276 O   0  0  0  0  0
   -0.5569   -8.7487    1.0904 C   0  0  0  0  0
    0.2604   -7.7224    1.6914 O   0  0  0  0  0
    2.6424    4.2547   -1.3667 H   0  0  0  0  0
    3.9253    4.6359   -0.2125 H   0  0  0  0  0
    2.3554    3.9332    0.3466 H   0  0  0  0  0
    4.1795    3.6234    1.8509 H   0  0  0  0  0
    5.2479    2.3637    3.6473 H   0  0  0  0  0
    5.9297    0.0048    3.2965 H   0  0  0  0  0
    5.5094   -1.0953    1.1383 H   0  0  0  0  0
    5.3054   -0.2994   -1.5240 H   0  0  0  0  0
    3.8368    0.5538   -1.8452 H   0  0  0  0  0
    1.8821    0.8771   -0.9716 H   0  0  0  0  0
   -0.5035    0.9051   -0.5493 H   0  0  0  0  0
   -1.7211   -1.2068   -0.0809 H   0  0  0  0  0
   -0.5240   -3.3370   -0.0931 H   0  0  0  0  0
    4.8817   -4.9288   -2.0082 H   0  0  0  0  0
    3.7214   -5.9550   -1.1811 H   0  0  0  0  0
    6.8416   -6.0670    0.5529 H   0  0  0  0  0
    1.6977   -5.3990    1.5453 H   0  0  0  0  0
   -0.3957   -7.1620   -2.6441 H   0  0  0  0  0
    0.9072   -5.0388   -2.7050 H   0  0  0  0  0
   -1.5378   -8.7484    1.5801 H   0  0  0  0  0
   -0.0807   -9.7213    1.2585 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  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 37  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 19  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 43  1  0  0  0
 13 14  2  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 15 16  2  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 25  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 49  1  0  0  0
 25 30  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 50  1  0  0  0
 27 33  1  0  0  0
 27 28  2  0  0  0
 28 31  1  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 29 51  1  0  0  0
 30 52  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 53  1  0  0  0
 32 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL56349

>  <PubChem CID>
18936180

>  <Formula>
C26H21NO6

>  <Molecular Weight>
443.455000

>  <IUPAC Name>
2-[4-(1,3-benzodioxol-5-yl)-1-[(2-methoxyphenyl)methyl]-2-oxoquinolin-3-yl]acetic acid

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=CC=C1CN2C3=CC=CC=C3C(=C(C2=O)CC(=O)O)C4=CC5=C(C=C4)OCO5

>  <Isomeric SMILES>
COC1=CC=CC=C1CN2C3=CC=CC=C3C(=C(C2=O)CC(=O)O)C4=CC5=C(C=C4)OCO5

>  <InChI Std. ID>
InChI=1S/C26H21NO6/c1-31-21-9-5-2-6-17(21)14-27-20-8-4-3-7-18(20)25(19(26(27)30)13-24(28)29)16-10-11-22-23(12-16)33-15-32-22/h2-12H,13-15H2,1H3,(H,28,29)

>  <InChI Key>
AKHRQANJSKGZGG-UHFFFAOYSA-N

