
 CHEMBL1771772

 41 43  0  0  0  0  0  0  0  0999 V2000
    2.3709   -1.8369    4.2974 C   0  0  0  0  0
    2.9673   -1.0067    3.1918 C   0  0  0  0  0
    3.7742    0.0930    3.5354 C   0  0  0  0  0
    4.3531    0.8928    2.5510 C   0  0  0  0  0
    4.1438    0.5984    1.2093 C   0  0  0  0  0
    3.3537   -0.4954    0.8525 C   0  0  0  0  0
    2.7460   -1.3030    1.8298 C   0  0  0  0  0
    1.9369   -2.4670    1.4242 C   0  0  0  0  0
    1.0891   -2.4627    0.3822 C   0  0  0  0  0
    0.2403   -3.6331   -0.0278 C   0  0  0  0  0
   -1.1593   -3.1873   -0.1652 N   0  0  0  0  0
   -1.6204   -2.6988   -1.3837 C   0  0  0  0  0
   -2.8135   -2.1415   -1.6400 C   0  0  0  0  0
   -3.7456   -2.0352   -0.4940 C   0  0  0  0  0
   -4.8706   -1.5593   -0.6042 O   0  0  0  0  0
   -3.2841   -2.5263    0.8318 C   0  0  0  0  0
   -1.9969   -3.0922    0.9735 C   0  0  0  0  0
   -1.6617   -3.5314    2.2699 C   0  0  0  0  0
   -2.5368   -3.4106    3.3548 C   0  0  0  0  0
   -3.7918   -2.8434    3.1841 C   0  0  0  0  0
   -4.1672   -2.4017    1.9215 C   0  0  0  0  0
   -0.4797   -4.1069    2.5340 F   0  0  0  0  0
   -3.1584   -1.6519   -2.9889 C   0  0  0  0  0
   -4.1983   -1.1281   -3.3458 O   0  0  0  0  0
   -2.1695   -1.8245   -3.8917 O   0  0  0  0  0
    2.5423   -1.3810    5.2786 H   0  0  0  0  0
    2.8261   -2.8324    4.3104 H   0  0  0  0  0
    1.2875   -1.9290    4.1696 H   0  0  0  0  0
    3.9557    0.3353    4.5804 H   0  0  0  0  0
    4.9704    1.7416    2.8328 H   0  0  0  0  0
    4.5985    1.2142    0.4381 H   0  0  0  0  0
    3.2246   -0.7150   -0.2046 H   0  0  0  0  0
    2.0337   -3.3579    2.0398 H   0  0  0  0  0
    0.9714   -1.5649   -0.2193 H   0  0  0  0  0
    0.3444   -4.5045    0.6246 H   0  0  0  0  0
    0.6087   -3.9828   -1.0019 H   0  0  0  0  0
   -0.8819   -2.7987   -2.1769 H   0  0  0  0  0
   -2.2227   -3.7687    4.3312 H   0  0  0  0  0
   -4.4741   -2.7474    4.0247 H   0  0  0  0  0
   -5.1516   -1.9569    1.7815 H   0  0  0  0  0
   -2.5576   -1.4487   -4.7111 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  4  5  2  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  6  7  2  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 17  1  0  0  0
 12 13  2  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 23  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 20 21  2  0  0  0
 20 39  1  0  0  0
 21 40  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1771772

>  <PubChem CID>
54580650

>  <Formula>
C20H16FNO3

>  <Molecular Weight>
337.350000

>  <IUPAC Name>
8-fluoro-1-[(E)-3-(2-methylphenyl)prop-2-enyl]-4-oxoquinoline-3-carboxylic acid

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=CC=C1C=CCN2C=C(C(=O)C3=C2C(=CC=C3)F)C(=O)O

>  <Isomeric SMILES>
CC1=CC=CC=C1/C=C/CN2C=C(C(=O)C3=C2C(=CC=C3)F)C(=O)O

>  <InChI Std. ID>
InChI=1S/C20H16FNO3/c1-13-6-2-3-7-14(13)8-5-11-22-12-16(20(24)25)19(23)15-9-4-10-17(21)18(15)22/h2-10,12H,11H2,1H3,(H,24,25)/b8-5+

>  <InChI Key>
ARFZYQDSBWYNMR-VMPITWQZSA-N

