
 CHEMBL3182872

 48 49  0  0  0  0  0  0  0  0999 V2000
    4.3060    1.2178   -2.6313 C   0  0  0  0  0
    3.4990    0.7380   -1.1081 S   0  0  0  0  0
    2.0769    0.5874   -1.3606 O   0  0  0  0  0
    4.2381   -0.3734   -0.5547 O   0  0  0  0  0
    3.7524    2.1236   -0.0941 N   0  0  0  0  0
    5.0910    2.0891    0.6105 C   0  0  0  0  0
    5.3648    3.4164    1.3131 C   0  0  0  0  0
    5.4143    4.5223    0.2798 C   0  0  0  0  0
    4.1249    4.5593   -0.4903 C   0  0  0  0  0
    3.7405    5.7754   -1.0828 C   0  0  0  0  0
    2.5310    5.8829   -1.7604 C   0  0  0  0  0
    1.6846    4.7850   -1.8235 C   0  0  0  0  0
    2.0695    3.5710   -1.2469 C   0  0  0  0  0
    3.3190    3.4150   -0.6359 C   0  0  0  0  0
    5.1850    0.9983    1.6823 C   0  0  0  0  0
    6.2725    0.4883    1.9456 O   0  0  0  0  0
    4.0050    0.7917    2.3765 N   0  0  0  0  0
    3.8062   -0.1088    3.4430 C   0  0  0  0  0
    4.7513   -1.0206    3.9083 C   0  0  0  0  0
    4.5468   -1.8694    4.9501 N   0  0  0  0  0
    3.3428   -1.8134    5.5528 C   0  0  0  0  0
    2.3324   -0.9515    5.1634 C   0  0  0  0  0
    2.5692   -0.0924    4.0903 C   0  0  0  0  0
   -1.3200   -0.0842   -0.6179 C   0  0  0  0  0
   -2.2577   -0.6335   -0.0472 O   0  0  0  0  0
   -1.3755    1.3150   -1.2366 C   0  0  0  0  0
   -2.5929    1.6362   -1.7528 F   0  0  0  0  0
   -1.0679    2.2890   -0.3334 F   0  0  0  0  0
   -0.4803    1.4609   -2.2566 F   0  0  0  0  0
   -0.1023   -0.6917   -0.6951 O   0  0  0  0  0
    5.3306    1.5226   -2.4181 H   0  0  0  0  0
    3.7448    2.0223   -3.1081 H   0  0  0  0  0
    4.3139    0.3452   -3.2884 H   0  0  0  0  0
    5.8759    1.8984   -0.1326 H   0  0  0  0  0
    6.3172    3.3780    1.8558 H   0  0  0  0  0
    4.5861    3.6275    2.0591 H   0  0  0  0  0
    6.2474    4.3702   -0.4164 H   0  0  0  0  0
    5.5754    5.4770    0.7949 H   0  0  0  0  0
    4.3806    6.6525   -1.0031 H   0  0  0  0  0
    2.2377    6.8273   -2.2128 H   0  0  0  0  0
    0.7195    4.8682   -2.3181 H   0  0  0  0  0
    1.3546    2.7601   -1.2946 H   0  0  0  0  0
    3.2046    1.3350    2.0710 H   0  0  0  0  0
    5.7303   -1.1283    3.4543 H   0  0  0  0  0
    3.2072   -2.5021    6.3819 H   0  0  0  0  0
    1.3815   -0.9479    5.6838 H   0  0  0  0  0
    1.7819    0.5885    3.7803 H   0  0  0  0  0
    0.6151   -0.1473   -1.1173 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  5  1  0  0  0
  2  4  2  0  0  0
  2  3  2  0  0  0
  5  6  1  0  0  0
  5 14  1  0  0  0
  6  7  1  0  0  0
  6 15  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 11 12  2  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 13 14  2  0  0  0
 13 42  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 22 23  2  0  0  0
 22 46  1  0  0  0
 23 47  1  0  0  0
 24 30  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 29  1  0  0  0
 26 28  1  0  0  0
 26 27  1  0  0  0
 30 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3182872

>  <PubChem CID>
60210906

>  <Formula>
C18H18F3N3O5S

>  <Molecular Weight>
445.413000

>  <IUPAC Name>
1-methylsulfonyl-N-pyridin-3-yl-3,4-dihydro-2H-quinoline-2-carboxamide;2,2,2-trifluoroacetic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CS(=O)(=O)N1C(CCC2=CC=CC=C21)C(=O)NC3=CN=CC=C3.C(=O)(C(F)(F)F)O

>  <Isomeric SMILES>
CS(=O)(=O)N1C(CCC2=CC=CC=C21)C(=O)NC3=CN=CC=C3.C(=O)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C16H17N3O3S.C2HF3O2/c1-23(21,22)19-14-7-3-2-5-12(14)8-9-15(19)16(20)18-13-6-4-10-17-11-13;3-2(4,5)1(6)7/h2-7,10-11,15H,8-9H2,1H3,(H,18,20);(H,6,7)

>  <InChI Key>
AGAUHTHTRFGUCL-UHFFFAOYSA-N

