
 CHEMBL382831

 50 53  0  0  0  0  0  0  0  0999 V2000
    2.2952   -1.1814    2.0932 C   0  0  0  0  0
    2.5434   -1.1426    0.6277 C   0  0  0  0  0
    2.8720   -0.0294   -0.1237 C   0  0  0  0  0
    3.0430   -0.4737   -1.7668 S   0  0  0  0  0
    2.6980   -2.1165   -1.3753 C   0  0  0  0  0
    2.4523   -2.3218   -0.0942 N   0  0  0  0  0
    2.6784   -3.1843   -2.3987 C   0  0  0  0  0
    2.9803   -2.9689   -3.7532 C   0  0  0  0  0
    2.9396   -4.0182   -4.6811 C   0  0  0  0  0
    2.5967   -5.3155   -4.2802 C   0  0  0  0  0
    2.2997   -5.5425   -2.9305 C   0  0  0  0  0
    2.3415   -4.4915   -2.0071 C   0  0  0  0  0
    2.5420   -6.4536   -5.2698 C   0  0  0  0  0
    3.4031   -7.4605   -4.9552 F   0  0  0  0  0
    1.3076   -7.0247   -5.3395 F   0  0  0  0  0
    2.8525   -6.0828   -6.5438 F   0  0  0  0  0
    3.0860    1.3834    0.3243 C   0  0  0  0  0
    1.8623    2.0371    0.7868 N   0  0  0  0  0
    1.9257    3.3979    1.1156 C   0  0  0  0  0
    0.7579    4.1656    1.0554 C   0  0  0  0  0
    0.7590    5.5214    1.4117 C   0  0  0  0  0
    1.9194    6.1578    1.8730 C   0  0  0  0  0
    3.0722    5.3697    1.9789 C   0  0  0  0  0
    3.0699    4.0122    1.6303 C   0  0  0  0  0
    1.9147    7.6328    2.1956 C   0  0  0  0  0
    1.2275    8.1217    3.4483 C   0  0  0  0  0
    2.7289    8.1949    3.3494 C   0  0  0  0  0
    3.4119    9.5009    3.1683 C   0  0  0  0  0
    2.9005   10.4326    2.5631 O   0  0  0  0  0
    4.6563    9.5882    3.7125 N   0  0  0  0  0
    2.0741   -2.2001    2.4263 H   0  0  0  0  0
    1.4432   -0.5466    2.3554 H   0  0  0  0  0
    3.1754   -0.8292    2.6403 H   0  0  0  0  0
    3.2537   -1.9828   -4.1209 H   0  0  0  0  0
    3.1781   -3.8108   -5.7239 H   0  0  0  0  0
    2.0313   -6.5410   -2.5877 H   0  0  0  0  0
    2.1040   -4.7000   -0.9637 H   0  0  0  0  0
    3.5268    1.9710   -0.4919 H   0  0  0  0  0
    3.8238    1.3547    1.1357 H   0  0  0  0  0
    1.0799    1.8414    0.1658 H   0  0  0  0  0
   -0.1729    3.7206    0.7121 H   0  0  0  0  0
   -0.1636    6.0913    1.3189 H   0  0  0  0  0
    3.9985    5.8103    2.3388 H   0  0  0  0  0
    3.9910    3.4566    1.7724 H   0  0  0  0  0
    1.8152    8.2812    1.3247 H   0  0  0  0  0
    0.8049    7.3939    4.1317 H   0  0  0  0  0
    0.6630    9.0460    3.3857 H   0  0  0  0  0
    3.2600    7.4883    3.9794 H   0  0  0  0  0
    5.0969    8.8359    4.2197 H   0  0  0  0  0
    5.1514   10.4633    3.6034 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  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 10  2  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 36  1  0  0  0
 12 37  1  0  0  0
 13 16  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 17 39  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 21 22  2  0  0  0
 21 42  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 43  1  0  0  0
 24 44  1  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
 25 45  1  0  0  0
 26 27  1  0  0  0
 26 46  1  0  0  0
 26 47  1  0  0  0
 27 28  1  0  0  0
 27 48  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 49  1  0  0  0
 30 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL382831

>  <PubChem CID>
44409703

>  <Formula>
C22H20F3N3OS

>  <Molecular Weight>
431.477000

>  <IUPAC Name>
(1S,2S)-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]phenyl]cyclopropane-1-carboxamide

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(SC(=N1)C2=CC=C(C=C2)C(F)(F)F)CNC3=CC=C(C=C3)C4CC4C(=O)N

>  <Isomeric SMILES>
CC1=C(SC(=N1)C2=CC=C(C=C2)C(F)(F)F)CNC3=CC=C(C=C3)[C@H]4C[C@@H]4C(=O)N

>  <InChI Std. ID>
InChI=1S/C22H20F3N3OS/c1-12-19(30-21(28-12)14-2-6-15(7-3-14)22(23,24)25)11-27-16-8-4-13(5-9-16)17-10-18(17)20(26)29/h2-9,17-18,27H,10-11H2,1H3,(H2,26,29)/t17-,18+/m1/s1

>  <InChI Key>
AQURBJRSVBARCP-MSOLQXFVSA-N

