
 CHEMBL55853

 51 55  0  0  0  0  0  0  0  0999 V2000
    6.5672    3.6096   -1.6279 C   0  0  0  0  0
    5.8005    2.4170   -1.5141 O   0  0  0  0  0
    5.3790    1.8235   -2.6777 C   0  0  0  0  0
    5.5987    2.3467   -3.9573 C   0  0  0  0  0
    5.1281    1.6751   -5.0864 C   0  0  0  0  0
    4.4325    0.4801   -4.9457 C   0  0  0  0  0
    4.2138   -0.0533   -3.6755 C   0  0  0  0  0
    4.6822    0.6050   -2.5249 C   0  0  0  0  0
    4.5215    0.0195   -1.1305 C   0  0  0  0  0
    3.7228   -1.2083   -1.0343 N   0  0  0  0  0
    2.3039   -1.1583   -0.8902 C   0  0  0  0  0
    1.5964    0.0570   -0.8796 C   0  0  0  0  0
    0.2093    0.0863   -0.7144 C   0  0  0  0  0
   -0.4958   -1.0984   -0.5695 C   0  0  0  0  0
    0.1875   -2.3121   -0.5967 C   0  0  0  0  0
    1.5871   -2.3605   -0.7580 C   0  0  0  0  0
    2.2906   -3.6690   -0.7703 C   0  0  0  0  0
    3.6318   -3.6689   -0.9281 C   0  0  0  0  0
    4.4122   -2.4158   -1.0869 C   0  0  0  0  0
    5.6275   -2.4842   -1.2724 O   0  0  0  0  0
    4.3937   -4.9284   -0.8847 C   0  0  0  0  0
    5.0705   -5.3256    0.0465 O   0  0  0  0  0
    4.2476   -5.6511   -2.0119 O   0  0  0  0  0
    1.5817   -4.9618   -0.5885 C   0  0  0  0  0
    1.3808   -5.4750    0.7008 C   0  0  0  0  0
    0.6631   -6.6461    0.8189 C   0  0  0  0  0
    0.1627   -7.3055   -0.2791 C   0  0  0  0  0
    0.3499   -6.8370   -1.5600 C   0  0  0  0  0
    1.0670   -5.6461   -1.7142 C   0  0  0  0  0
   -0.5221   -8.4316    0.0603 O   0  0  0  0  0
   -0.4049   -8.3979    1.4982 C   0  0  0  0  0
    0.3539   -7.2721    1.9857 O   0  0  0  0  0
    6.8254    3.9382   -0.6166 H   0  0  0  0  0
    5.9855    4.4100   -2.0971 H   0  0  0  0  0
    7.5022    3.4282   -2.1682 H   0  0  0  0  0
    6.1403    3.2736   -4.1128 H   0  0  0  0  0
    5.3109    2.0834   -6.0770 H   0  0  0  0  0
    4.0701   -0.0469   -5.8246 H   0  0  0  0  0
    3.6842   -0.9994   -3.6018 H   0  0  0  0  0
    4.1099    0.7672   -0.4430 H   0  0  0  0  0
    5.5294   -0.1940   -0.7510 H   0  0  0  0  0
    2.0951    1.0132   -1.0058 H   0  0  0  0  0
   -0.3161    1.0377   -0.7004 H   0  0  0  0  0
   -1.5748   -1.0838   -0.4377 H   0  0  0  0  0
   -0.3978   -3.2224   -0.4839 H   0  0  0  0  0
    4.7885   -6.4499   -1.8384 H   0  0  0  0  0
    1.7594   -4.9696    1.5830 H   0  0  0  0  0
   -0.0491   -7.3675   -2.4163 H   0  0  0  0  0
    1.2256   -5.2468   -2.7140 H   0  0  0  0  0
   -1.4115   -8.3547    1.9302 H   0  0  0  0  0
    0.0823   -9.3210    1.8323 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  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 36  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
  9 41  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 42  1  0  0  0
 13 14  2  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 15 16  2  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 24  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 46  1  0  0  0
 24 29  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 47  1  0  0  0
 26 32  1  0  0  0
 26 27  2  0  0  0
 27 30  1  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 28 48  1  0  0  0
 29 49  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 50  1  0  0  0
 31 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL55853

>  <PubChem CID>
10238141

>  <Formula>
C25H19NO6

>  <Molecular Weight>
429.428000

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

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C25H19NO6/c1-30-19-9-5-2-6-16(19)13-26-18-8-4-3-7-17(18)22(23(24(26)27)25(28)29)15-10-11-20-21(12-15)32-14-31-20/h2-12H,13-14H2,1H3,(H,28,29)

>  <InChI Key>
AFIJWQFQSLIFMC-UHFFFAOYSA-N

