
 CHEMBL1437576

 45 47  0  0  0  0  0  0  0  0999 V2000
    2.4207   -1.5413   -0.4788 C   0  0  0  0  0
    2.0057   -0.1053   -0.7265 C   0  0  0  0  0
    0.9724    0.0757   -1.3712 O   0  0  0  0  0
    2.8422    0.8968   -0.1923 N   0  0  0  0  0
    4.0650    0.5163    0.5330 C   0  0  0  0  0
    4.5338    1.5490    1.5385 C   0  0  0  0  0
    4.8008    2.8496    0.8189 C   0  0  0  0  0
    3.5905    3.2591    0.0239 C   0  0  0  0  0
    2.6495    2.3124   -0.4519 C   0  0  0  0  0
    1.5499    2.8121   -1.1709 C   0  0  0  0  0
    1.4008    4.1758   -1.4502 C   0  0  0  0  0
    2.3651    5.0771   -1.0163 C   0  0  0  0  0
    3.4487    4.6311   -0.2664 C   0  0  0  0  0
    2.2063    6.7964   -1.4314 S   0  0  0  0  0
    0.7906    7.0757   -1.5756 O   0  0  0  0  0
    3.0329    7.5606   -0.5249 O   0  0  0  0  0
    2.8669    6.8546   -2.9874 N   0  0  0  0  0
    4.2396    6.5266   -3.1508 C   0  0  0  0  0
    4.6220    5.2387   -3.5242 C   0  0  0  0  0
    5.9791    4.9207   -3.6662 C   0  0  0  0  0
    6.9521    5.9017   -3.4716 C   0  0  0  0  0
    6.5579    7.1786   -3.0572 C   0  0  0  0  0
    5.2082    7.4888   -2.8861 C   0  0  0  0  0
    8.2972    5.7649   -3.6547 O   0  0  0  0  0
    8.7858    4.5860   -4.2712 C   0  0  0  0  0
   10.0485    4.8148   -4.6967 F   0  0  0  0  0
    8.8128    3.5721   -3.3814 F   0  0  0  0  0
    8.0468    4.2244   -5.3415 F   0  0  0  0  0
    3.4506   -1.7127   -0.8014 H   0  0  0  0  0
    1.7795   -2.2070   -1.0668 H   0  0  0  0  0
    2.2887   -1.7960    0.5759 H   0  0  0  0  0
    3.9042   -0.4153    1.0822 H   0  0  0  0  0
    4.8400    0.3207   -0.2191 H   0  0  0  0  0
    5.4440    1.2032    2.0406 H   0  0  0  0  0
    3.7668    1.6907    2.3109 H   0  0  0  0  0
    5.6545    2.7476    0.1378 H   0  0  0  0  0
    5.0519    3.6183    1.5592 H   0  0  0  0  0
    0.7583    2.1716   -1.5424 H   0  0  0  0  0
    0.5310    4.5119   -2.0108 H   0  0  0  0  0
    4.1936    5.3424    0.0859 H   0  0  0  0  0
    2.2159    6.4994   -3.6855 H   0  0  0  0  0
    3.8771    4.4668   -3.7011 H   0  0  0  0  0
    6.2324    3.9004   -3.9412 H   0  0  0  0  0
    7.3072    7.9471   -2.8779 H   0  0  0  0  0
    4.9201    8.4883   -2.5693 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 40  1  0  0  0
 14 17  1  0  0  0
 14 16  2  0  0  0
 14 15  2  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 20 21  2  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 44  1  0  0  0
 23 45  1  0  0  0
 24 25  1  0  0  0
 25 28  1  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1437576

>  <PubChem CID>
16031528

>  <Formula>
C18H17F3N2O4S

>  <Molecular Weight>
414.399000

>  <IUPAC Name>
1-acetyl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinoline-6-sulfonamide

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(=O)N1CCCC2=C1C=CC(=C2)S(=O)(=O)NC3=CC=C(C=C3)OC(F)(F)F

>  <Isomeric SMILES>
CC(=O)N1CCCC2=C1C=CC(=C2)S(=O)(=O)NC3=CC=C(C=C3)OC(F)(F)F

>  <InChI Std. ID>
InChI=1S/C18H17F3N2O4S/c1-12(24)23-10-2-3-13-11-16(8-9-17(13)23)28(25,26)22-14-4-6-15(7-5-14)27-18(19,20)21/h4-9,11,22H,2-3,10H2,1H3

>  <InChI Key>
ABCABHUETWQXNI-UHFFFAOYSA-N

