
 CHEMBL128100

 47 49  0  0  0  0  0  0  0  0999 V2000
    9.9328    0.2292    2.0433 C   0  0  0  0  0
    9.7797    0.2439    0.5303 C   0  0  0  0  0
    9.0748    1.5016   -0.0061 C   0  0  0  0  0
    7.7393    1.8114    0.5530 N   0  0  0  0  0
    6.8163    0.6749    0.3424 C   0  0  0  0  0
    5.4808    0.8944    0.9952 C   0  0  0  0  0
    4.2778    1.3367    0.1944 C   0  0  0  0  0
    4.3511   -0.0681    0.7179 C   0  0  0  0  0
    7.1739    3.0249   -0.0765 C   0  0  0  0  0
    7.9682    4.2835    0.1291 C   0  0  0  0  0
    8.0259    5.1385    1.2228 C   0  0  0  0  0
    8.7314    6.3267    0.9678 N   0  0  0  0  0
    9.1704    6.3671   -0.2668 C   0  0  0  0  0
    8.9076    4.9233   -1.1595 S   0  0  0  0  0
    9.7994    7.3995   -0.8642 N   0  0  0  0  0
    9.6448    8.7835   -0.6168 C   0  0  0  0  0
    8.4509    9.4029   -0.1843 C   0  0  0  0  0
    8.4015   10.7806    0.0727 C   0  0  0  0  0
    9.5336   11.5663   -0.1046 C   0  0  0  0  0
   10.7213   10.9967   -0.5407 C   0  0  0  0  0
   10.7720    9.6228   -0.7892 C   0  0  0  0  0
   12.2785    8.9709   -1.3528 Cl  0  0  0  0  0
    9.4518   13.2598    0.1823 Cl  0  0  0  0  0
    6.9225    8.5850   -0.1155 Cl  0  0  0  0  0
    7.3515    4.9580    2.5555 C   0  0  0  0  0
    8.1614    5.2976    3.5943 F   0  0  0  0  0
    6.2385    5.7350    2.6581 F   0  0  0  0  0
    6.9434    3.6836    2.7896 F   0  0  0  0  0
   10.5550   -0.6187    2.3477 H   0  0  0  0  0
    8.9645    0.1272    2.5428 H   0  0  0  0  0
   10.4116    1.1462    2.4003 H   0  0  0  0  0
    9.2656   -0.6651    0.1992 H   0  0  0  0  0
   10.7804    0.2013    0.0814 H   0  0  0  0  0
    9.0151    1.4162   -1.0993 H   0  0  0  0  0
    9.7530    2.3346    0.2122 H   0  0  0  0  0
    7.2208   -0.2295    0.8074 H   0  0  0  0  0
    6.6986    0.4619   -0.7283 H   0  0  0  0  0
    5.5798    1.2424    2.0187 H   0  0  0  0  0
    4.3836    1.4834   -0.8743 H   0  0  0  0  0
    3.5816    2.0203    0.6675 H   0  0  0  0  0
    3.6999   -0.3358    1.5425 H   0  0  0  0  0
    4.5092   -0.8675    0.0028 H   0  0  0  0  0
    6.1872    3.2409    0.3504 H   0  0  0  0  0
    7.0064    2.8538   -1.1490 H   0  0  0  0  0
   10.4242    7.1901   -1.6351 H   0  0  0  0  0
    7.4669   11.2418    0.3851 H   0  0  0  0  0
   11.6017   11.6161   -0.6918 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  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  8  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  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 45  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 46  1  0  0  0
 19 20  1  0  0  0
 19 23  1  0  0  0
 20 21  2  0  0  0
 20 47  1  0  0  0
 21 22  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>
CHEMBL128100

>  <PubChem CID>
9869432

>  <Formula>
C18H19Cl3F3N3S

>  <Molecular Weight>
472.776000

>  <IUPAC Name>
5-[[cyclopropylmethyl(propyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine

>  <XlogP>
7.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCN(CC1CC1)CC2=C(N=C(S2)NC3=C(C=C(C=C3Cl)Cl)Cl)C(F)(F)F

>  <Isomeric SMILES>
CCCN(CC1CC1)CC2=C(N=C(S2)NC3=C(C=C(C=C3Cl)Cl)Cl)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C18H19Cl3F3N3S/c1-2-5-27(8-10-3-4-10)9-14-16(18(22,23)24)26-17(28-14)25-15-12(20)6-11(19)7-13(15)21/h6-7,10H,2-5,8-9H2,1H3,(H,25,26)

>  <InChI Key>
XRSROGZJPUWHNX-UHFFFAOYSA-N

