
 CHEMBL600419

 42 45  0  0  0  0  0  0  0  0999 V2000
   -0.5645    4.7867    4.5513 C   0  0  0  0  0
    0.7563    4.5802    4.2174 C   0  0  0  0  0
    0.8309    3.9551    2.9838 N   0  0  0  0  0
   -0.4729    3.7736    2.5543 C   0  0  0  0  0
   -1.3433    4.2751    3.4978 C   0  0  0  0  0
    2.0230    3.5787    2.2862 C   0  0  0  0  0
    1.9590    2.9818    1.0193 C   0  0  0  0  0
    3.1307    2.6351    0.3308 C   0  0  0  0  0
    4.3925    2.8669    0.8921 C   0  0  0  0  0
    4.4500    3.4608    2.1598 C   0  0  0  0  0
    3.2833    3.8101    2.8510 C   0  0  0  0  0
    5.6586    2.5482    0.1195 C   0  0  0  0  0
    6.5340    1.5847    0.8222 N   0  0  0  0  0
    7.5523    2.0325    1.6528 C   0  0  0  0  0
    8.3934    1.2820    2.3777 C   0  0  0  0  0
    8.2623   -0.1876    2.2584 C   0  0  0  0  0
    9.0381   -0.9504    2.8248 O   0  0  0  0  0
    7.1826   -0.7104    1.3779 C   0  0  0  0  0
    6.3422    0.1904    0.6777 C   0  0  0  0  0
    5.3561   -0.3707   -0.1562 C   0  0  0  0  0
    5.2115   -1.7556   -0.3024 C   0  0  0  0  0
    6.0474   -2.6174    0.3925 C   0  0  0  0  0
    7.0243   -2.0947    1.2306 C   0  0  0  0  0
    7.8061   -2.9684    1.8804 F   0  0  0  0  0
    9.3711    1.9917    3.2154 C   0  0  0  0  0
    9.7035    3.1589    3.0771 O   0  0  0  0  0
    9.8483    1.2667    4.2357 O   0  0  0  0  0
   -0.9198    5.2571    5.4593 H   0  0  0  0  0
    1.6406    4.8427    4.7778 H   0  0  0  0  0
   -0.7011    3.3006    1.6117 H   0  0  0  0  0
   -2.4234    4.2691    3.4277 H   0  0  0  0  0
    1.0142    2.7792    0.5250 H   0  0  0  0  0
    3.0391    2.1909   -0.6581 H   0  0  0  0  0
    5.4085    3.6708    2.6285 H   0  0  0  0  0
    3.4063    4.2661    3.8283 H   0  0  0  0  0
    6.1953    3.4958   -0.0315 H   0  0  0  0  0
    5.4327    2.2140   -0.8999 H   0  0  0  0  0
    7.6239    3.1188    1.6945 H   0  0  0  0  0
    4.6706    0.2481   -0.7249 H   0  0  0  0  0
    4.4453   -2.1565   -0.9623 H   0  0  0  0  0
    5.9509   -3.6940    0.2898 H   0  0  0  0  0
   10.4863    1.8497    4.6929 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  2  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  4  5  2  0  0  0
  4 30  1  0  0  0
  5 31  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  8  9  2  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 34  1  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 19  1  0  0  0
 14 15  2  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 25  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 39  1  0  0  0
 21 22  1  0  0  0
 21 40  1  0  0  0
 22 23  2  0  0  0
 22 41  1  0  0  0
 23 24  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL600419

>  <PubChem CID>
46232952

>  <Formula>
C21H15FN2O3

>  <Molecular Weight>
362.360000

>  <IUPAC Name>
5-fluoro-4-oxo-1-[(4-pyrrol-1-ylphenyl)methyl]quinoline-3-carboxylic acid

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CN(C=C1)C2=CC=C(C=C2)CN3C=C(C(=O)C4=C3C=CC=C4F)C(=O)O

>  <Isomeric SMILES>
C1=CN(C=C1)C2=CC=C(C=C2)CN3C=C(C(=O)C4=C3C=CC=C4F)C(=O)O

>  <InChI Std. ID>
InChI=1S/C21H15FN2O3/c22-17-4-3-5-18-19(17)20(25)16(21(26)27)13-24(18)12-14-6-8-15(9-7-14)23-10-1-2-11-23/h1-11,13H,12H2,(H,26,27)

>  <InChI Key>
AKWUSVGOXKETFG-UHFFFAOYSA-N

