
 CHEMBL132055

 45 46  0  0  0  0  0  0  0  0999 V2000
    2.3672    3.9016   -4.1119 C   0  0  0  0  0
    2.3726    4.3602   -2.6627 C   0  0  0  0  0
    3.3261    3.5222   -1.8094 C   0  0  0  0  0
    3.2958    3.9743   -0.3485 C   0  0  0  0  0
    4.2289    3.2298    0.5072 N   0  0  0  0  0
    3.7884    1.9342    1.0294 C   0  0  0  0  0
    4.2523    0.7401    0.2084 C   0  0  0  0  0
    5.5659    3.5984    0.7438 C   0  0  0  0  0
    6.3474    2.8148    1.2816 O   0  0  0  0  0
    5.9864    4.9317    0.3777 C   0  0  0  0  0
    5.6015    6.1574    0.8894 C   0  0  0  0  0
    6.2658    7.2429    0.3418 N   0  0  0  0  0
    7.2215    6.8485   -0.4694 C   0  0  0  0  0
    7.2571    5.1457   -0.7468 S   0  0  0  0  0
    8.1200    7.6435   -1.1038 N   0  0  0  0  0
    8.0854    9.0615   -1.0763 C   0  0  0  0  0
    8.1003    9.8194    0.1145 C   0  0  0  0  0
    7.9763   11.2145    0.0848 C   0  0  0  0  0
    7.8466   11.8747   -1.1319 C   0  0  0  0  0
    7.8494   11.1620   -2.3250 C   0  0  0  0  0
    7.9650    9.7705   -2.2924 C   0  0  0  0  0
    7.9622    8.9260   -3.8059 Cl  0  0  0  0  0
    7.7035   13.5884   -1.1631 Cl  0  0  0  0  0
    8.4116    9.1097    1.6650 Cl  0  0  0  0  0
    4.6023    6.4271    1.9559 C   0  0  0  0  0
    1.6715    4.5097   -4.6985 H   0  0  0  0  0
    2.0534    2.8560   -4.1919 H   0  0  0  0  0
    3.3622    3.9977   -4.5576 H   0  0  0  0  0
    1.3550    4.2869   -2.2610 H   0  0  0  0  0
    2.6631    5.4162   -2.6196 H   0  0  0  0  0
    4.3464    3.5988   -2.2038 H   0  0  0  0  0
    3.0340    2.4705   -1.8815 H   0  0  0  0  0
    2.2881    3.8617    0.0681 H   0  0  0  0  0
    3.5219    5.0415   -0.3110 H   0  0  0  0  0
    2.6965    1.9342    1.1125 H   0  0  0  0  0
    4.1801    1.8308    2.0484 H   0  0  0  0  0
    3.8317    0.7533   -0.7997 H   0  0  0  0  0
    3.9318   -0.1900    0.6898 H   0  0  0  0  0
    5.3422    0.7106    0.1131 H   0  0  0  0  0
    8.4773    7.2717   -1.9792 H   0  0  0  0  0
    7.9979   11.7823    1.0120 H   0  0  0  0  0
    7.7599   11.6838   -3.2736 H   0  0  0  0  0
    4.1868    5.5063    2.3745 H   0  0  0  0  0
    3.7770    7.0245    1.5558 H   0  0  0  0  0
    5.0685    6.9872    2.7737 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  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  8  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 14  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 25  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 24  1  0  0  0
 18 19  2  0  0  0
 18 41  1  0  0  0
 19 20  1  0  0  0
 19 23  1  0  0  0
 20 21  2  0  0  0
 20 42  1  0  0  0
 21 22  1  0  0  0
 25 43  1  0  0  0
 25 44  1  0  0  0
 25 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL132055

>  <PubChem CID>
10180472

>  <Formula>
C17H20Cl3N3OS

>  <Molecular Weight>
420.777000

>  <IUPAC Name>
N-butyl-N-ethyl-4-methyl-2-(2,4,6-trichloroanilino)-1,3-thiazole-5-carboxamide

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCN(CC)C(=O)C1=C(N=C(S1)NC2=C(C=C(C=C2Cl)Cl)Cl)C

>  <Isomeric SMILES>
CCCCN(CC)C(=O)C1=C(N=C(S1)NC2=C(C=C(C=C2Cl)Cl)Cl)C

>  <InChI Std. ID>
InChI=1S/C17H20Cl3N3OS/c1-4-6-7-23(5-2)16(24)15-10(3)21-17(25-15)22-14-12(19)8-11(18)9-13(14)20/h8-9H,4-7H2,1-3H3,(H,21,22)

>  <InChI Key>
AAFBEHNXWXLBMK-UHFFFAOYSA-N

