
 CHEMBL550142

 39 42  0  0  0  0  0  0  0  0999 V2000
    1.2334   -1.4112   -0.2293 C   0  0  0  0  0
    2.6775   -1.1932    0.1006 C   0  0  0  0  0
    3.0703    0.0840    0.2694 N   0  0  0  0  0
    4.3582    0.3907    0.5392 C   0  0  0  0  0
    5.3360   -0.6352    0.6421 C   0  0  0  0  0
    6.6831   -0.2699    0.8936 C   0  0  0  0  0
    7.0612    1.0547    1.0812 C   0  0  0  0  0
    6.1014    2.0484    1.0020 C   0  0  0  0  0
    4.7653    1.7287    0.7236 C   0  0  0  0  0
    3.9813    2.8636    0.6701 O   0  0  0  0  0
    2.6072    2.7291    0.3190 C   0  0  0  0  0
    2.0014    4.1123    0.2821 C   0  0  0  0  0
    1.4617    4.7020    1.4369 C   0  0  0  0  0
    0.9088    5.9778    1.3525 C   0  0  0  0  0
    0.8608    6.7122    0.2183 N   0  0  0  0  0
    1.4091    6.1423   -0.8783 C   0  0  0  0  0
    1.9853    4.8740   -0.8971 C   0  0  0  0  0
    2.6538    4.3154   -2.3871 Cl  0  0  0  0  0
    1.4506    3.9192    2.9752 Cl  0  0  0  0  0
    4.9069   -1.9830    0.4720 C   0  0  0  0  0
    3.5601   -2.2463    0.1985 C   0  0  0  0  0
    5.8107   -3.1385    0.6097 C   0  0  0  0  0
    6.6505   -3.5027    1.6489 C   0  0  0  0  0
    7.3525   -4.6822    1.4833 N   0  0  0  0  0
    7.0324   -5.2141    0.3256 C   0  0  0  0  0
    5.9205   -4.3304   -0.6316 S   0  0  0  0  0
    0.9618   -2.4703   -0.1854 H   0  0  0  0  0
    1.0260   -1.0415   -1.2384 H   0  0  0  0  0
    0.6017   -0.8697    0.4821 H   0  0  0  0  0
    7.4690   -1.0207    0.9386 H   0  0  0  0  0
    8.0988    1.3088    1.2831 H   0  0  0  0  0
    6.3880    3.0879    1.1464 H   0  0  0  0  0
    2.0725    2.1193    1.0545 H   0  0  0  0  0
    2.4973    2.2524   -0.6606 H   0  0  0  0  0
    0.4758    6.4610    2.2249 H   0  0  0  0  0
    1.3722    6.7559   -1.7750 H   0  0  0  0  0
    3.2010   -3.2633    0.0737 H   0  0  0  0  0
    6.7871   -2.9405    2.5654 H   0  0  0  0  0
    7.4447   -6.1566   -0.0112 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2 21  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5 20  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  8  9  2  0  0  0
  8 32  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 11 34  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 19  1  0  0  0
 14 15  2  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 36  1  0  0  0
 17 18  1  0  0  0
 20 21  2  0  0  0
 20 22  1  0  0  0
 21 37  1  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 23 38  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL550142

>  <PubChem CID>
44189792

>  <Formula>
C19H13Cl2N3OS

>  <Molecular Weight>
402.293000

>  <IUPAC Name>
5-[8-[(3,5-dichloropyridin-4-yl)methoxy]-2-methylquinolin-4-yl]-1,3-thiazole

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=NC2=C(C=CC=C2OCC3=C(C=NC=C3Cl)Cl)C(=C1)C4=CN=CS4

>  <Isomeric SMILES>
CC1=NC2=C(C=CC=C2OCC3=C(C=NC=C3Cl)Cl)C(=C1)C4=CN=CS4

>  <InChI Std. ID>
InChI=1S/C19H13Cl2N3OS/c1-11-5-13(18-8-23-10-26-18)12-3-2-4-17(19(12)24-11)25-9-14-15(20)6-22-7-16(14)21/h2-8,10H,9H2,1H3

>  <InChI Key>
BTMKNAFNOUAPOO-UHFFFAOYSA-N

