
 CHEMBL600482

 43 46  0  0  0  0  0  0  0  0999 V2000
    3.6419    0.5108   -4.4708 C   0  0  0  0  0
    4.8538    0.4747   -3.7950 C   0  0  0  0  0
    4.9599   -0.1865   -2.5551 C   0  0  0  0  0
    3.8589   -0.8429   -1.9546 C   0  0  0  0  0
    2.6539   -0.7855   -2.6829 C   0  0  0  0  0
    2.5421   -0.1206   -3.9100 C   0  0  0  0  0
    1.5337   -1.3733   -2.2441 F   0  0  0  0  0
    4.0422   -1.4804   -0.7053 N   0  0  0  0  0
    5.2898   -1.4043   -0.0882 C   0  0  0  0  0
    6.4020   -0.8191   -0.5570 C   0  0  0  0  0
    6.2882   -0.1780   -1.8860 C   0  0  0  0  0
    7.2419    0.3547   -2.4437 O   0  0  0  0  0
    7.6637   -0.8335    0.2088 C   0  0  0  0  0
    8.7401   -0.3749   -0.1286 O   0  0  0  0  0
    7.5527   -1.4323    1.4130 O   0  0  0  0  0
    2.9609   -2.2535   -0.0429 C   0  0  0  0  0
    3.2573   -3.7460   -0.0203 C   0  0  0  0  0
    3.2853   -4.3522    1.1920 N   0  0  0  0  0
    3.5761   -5.6782    1.2247 C   0  0  0  0  0
    3.8629   -6.4712    0.1121 C   0  0  0  0  0
    3.8146   -5.8091   -1.1221 C   0  0  0  0  0
    3.5014   -4.4491   -1.1958 C   0  0  0  0  0
    4.1959   -7.9076    0.2306 C   0  0  0  0  0
    4.9424   -8.4008    1.3207 C   0  0  0  0  0
    5.2525   -9.7596    1.4367 C   0  0  0  0  0
    4.8288  -10.6450    0.4572 C   0  0  0  0  0
    4.0979  -10.1975   -0.6335 C   0  0  0  0  0
    3.7806   -8.8392   -0.7421 C   0  0  0  0  0
    5.1289  -11.9458    0.5645 F   0  0  0  0  0
    3.5588    1.0261   -5.4243 H   0  0  0  0  0
    5.7226    0.9664   -4.2307 H   0  0  0  0  0
    1.5810   -0.1045   -4.4183 H   0  0  0  0  0
    5.3028   -1.9068    0.8794 H   0  0  0  0  0
    8.4591   -1.3563    1.7804 H   0  0  0  0  0
    1.9605   -2.1068   -0.4440 H   0  0  0  0  0
    2.8866   -1.9010    0.9953 H   0  0  0  0  0
    3.5612   -6.0992    2.2273 H   0  0  0  0  0
    4.0397   -6.3379   -2.0452 H   0  0  0  0  0
    3.4750   -3.9496   -2.1588 H   0  0  0  0  0
    5.3077   -7.7278    2.0939 H   0  0  0  0  0
    5.8250  -10.1281    2.2820 H   0  0  0  0  0
    3.7745  -10.9048   -1.3903 H   0  0  0  0  0
    3.1892   -8.5196   -1.5980 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3 11  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 32  1  0  0  0
  8  9  1  0  0  0
  8 16  1  0  0  0
  9 10  2  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 34  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 16 36  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 37  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 38  1  0  0  0
 22 39  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 40  1  0  0  0
 25 26  2  0  0  0
 25 41  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 42  1  0  0  0
 28 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL600482

>  <PubChem CID>
46224982

>  <Formula>
C22H14F2N2O3

>  <Molecular Weight>
392.362000

>  <IUPAC Name>
8-fluoro-1-[[5-(4-fluorophenyl)pyridin-2-yl]methyl]-4-oxoquinoline-3-carboxylic acid

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC2=C(C(=C1)F)N(C=C(C2=O)C(=O)O)CC3=NC=C(C=C3)C4=CC=C(C=C4)F

>  <Isomeric SMILES>
C1=CC2=C(C(=C1)F)N(C=C(C2=O)C(=O)O)CC3=NC=C(C=C3)C4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C22H14F2N2O3/c23-15-7-4-13(5-8-15)14-6-9-16(25-10-14)11-26-12-18(22(28)29)21(27)17-2-1-3-19(24)20(17)26/h1-10,12H,11H2,(H,28,29)

>  <InChI Key>
ADWFNKOMLGVVTI-UHFFFAOYSA-N

