
 CHEMBL197245

 50 52  0  0  0  0  0  0  0  0999 V2000
    0.7765    0.1955    0.1587 C   0  0  0  0  0
    2.2505   -0.0673    0.3029 C   0  0  0  0  0
    2.7105   -1.3934    0.2604 C   0  0  0  0  0
    4.0678   -1.6811    0.3608 C   0  0  0  0  0
    4.9556   -0.6722    0.4617 N   0  0  0  0  0
    4.5425    0.6024    0.5183 C   0  0  0  0  0
    3.1880    0.9754    0.4667 C   0  0  0  0  0
    2.8527    2.3503    0.5757 C   0  0  0  0  0
    3.8385    3.3388    0.6912 C   0  0  0  0  0
    5.1705    2.9478    0.7157 C   0  0  0  0  0
    5.5039    1.5924    0.6384 C   0  0  0  0  0
    3.4196    4.6782    0.7943 N   0  0  0  0  0
    4.2076    5.8183    0.7141 C   0  0  0  0  0
    5.4047    5.8584    0.4460 O   0  0  0  0  0
    3.3942    7.1026    0.8774 C   0  0  0  0  0
    2.4435    6.9143    1.9280 O   0  0  0  0  0
    1.4700    7.8752    1.9494 C   0  0  0  0  0
    1.3412    8.7188    3.0612 C   0  0  0  0  0
    0.2641    9.6029    3.1508 C   0  0  0  0  0
   -0.6866    9.6302    2.1321 C   0  0  0  0  0
   -0.5655    8.7924    1.0238 C   0  0  0  0  0
    0.5100    7.9074    0.9354 C   0  0  0  0  0
   -2.0371   10.6898    2.2512 Cl  0  0  0  0  0
    2.4942    8.6914    4.3441 Cl  0  0  0  0  0
    4.5593   -2.9745    0.3612 N   0  0  0  0  0
    3.6966   -4.1306    0.5383 C   0  0  0  0  0
    6.0169   -3.1661    0.4631 C   0  0  0  0  0
    6.5630   -2.8783    1.8698 C   0  0  0  0  0
    5.8658   -3.6396    2.8570 O   0  0  0  0  0
    0.2158   -0.7299   -0.0098 H   0  0  0  0  0
    0.5906    0.8468   -0.7019 H   0  0  0  0  0
    0.3799    0.6627    1.0658 H   0  0  0  0  0
    1.9903   -2.1944    0.1391 H   0  0  0  0  0
    1.8066    2.6454    0.5530 H   0  0  0  0  0
    5.9791    3.6641    0.8236 H   0  0  0  0  0
    6.5518    1.3035    0.6777 H   0  0  0  0  0
    2.4310    4.8385    0.9528 H   0  0  0  0  0
    2.9194    7.3093   -0.0897 H   0  0  0  0  0
    4.0744    7.9216    1.1408 H   0  0  0  0  0
    0.1575   10.2531    4.0157 H   0  0  0  0  0
   -1.3165    8.8090    0.2374 H   0  0  0  0  0
    0.5707    7.2287    0.0904 H   0  0  0  0  0
    2.9713   -4.2100   -0.2789 H   0  0  0  0  0
    3.1580   -4.0744    1.4906 H   0  0  0  0  0
    4.2677   -5.0653    0.5421 H   0  0  0  0  0
    6.5426   -2.5517   -0.2785 H   0  0  0  0  0
    6.2561   -4.2059    0.2080 H   0  0  0  0  0
    6.4841   -1.8218    2.1414 H   0  0  0  0  0
    7.6213   -3.1516    1.9191 H   0  0  0  0  0
    4.9522   -3.3026    2.8126 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4 25  1  0  0  0
  5  6  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 35  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 15 39  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 24  1  0  0  0
 19 20  2  0  0  0
 19 40  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 41  1  0  0  0
 22 42  1  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
 26 43  1  0  0  0
 26 44  1  0  0  0
 26 45  1  0  0  0
 27 28  1  0  0  0
 27 46  1  0  0  0
 27 47  1  0  0  0
 28 29  1  0  0  0
 28 48  1  0  0  0
 28 49  1  0  0  0
 29 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL197245

>  <PubChem CID>
11495754

>  <Formula>
C21H21Cl2N3O3

>  <Molecular Weight>
434.317000

>  <IUPAC Name>
2-(2,4-dichlorophenoxy)-N-[2-[2-hydroxyethyl(methyl)amino]-4-methylquinolin-6-yl]acetamide

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC(=NC2=C1C=C(C=C2)NC(=O)COC3=C(C=C(C=C3)Cl)Cl)N(C)CCO

>  <Isomeric SMILES>
CC1=CC(=NC2=C1C=C(C=C2)NC(=O)COC3=C(C=C(C=C3)Cl)Cl)N(C)CCO

>  <InChI Std. ID>
InChI=1S/C21H21Cl2N3O3/c1-13-9-20(26(2)7-8-27)25-18-5-4-15(11-16(13)18)24-21(28)12-29-19-6-3-14(22)10-17(19)23/h3-6,9-11,27H,7-8,12H2,1-2H3,(H,24,28)

>  <InChI Key>
FKLOHGYBYOWNQD-UHFFFAOYSA-N

