
 CHEMBL165572

 56 59  0  0  0  0  0  0  0  0999 V2000
   -2.7691   -1.2084   -1.0092 C   0  0  0  0  0
   -2.4455   -2.1782    0.1186 C   0  0  0  0  0
   -1.0107   -2.6717   -0.0194 C   0  0  0  0  0
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   -1.8558    0.0182   -0.9509 C   0  0  0  0  0
    0.6142    0.6182   -0.9039 C   0  0  0  0  0
    1.8913    0.3268   -0.6001 N   0  0  0  0  0
    2.1898   -0.9060   -0.1333 C   0  0  0  0  0
    1.2624   -1.8682    0.0517 N   0  0  0  0  0
    3.6496   -1.2271    0.2032 C   0  0  0  0  0
    3.8416   -1.5468    1.5194 F   0  0  0  0  0
    4.1447   -2.2867   -0.5071 F   0  0  0  0  0
    4.5159   -0.1963   -0.0448 F   0  0  0  0  0
    0.3134    1.9187   -1.3633 N   0  0  0  0  0
    1.5015    2.7468   -1.5738 C   0  0  0  0  0
    1.1498    4.1004   -2.1537 C   0  0  0  0  0
    0.1909    4.9275   -1.5625 C   0  0  0  0  0
   -0.0229    6.2288   -2.0425 C   0  0  0  0  0
    0.7295    6.7626   -3.1087 C   0  0  0  0  0
    1.6719    5.9102   -3.7031 C   0  0  0  0  0
    1.8733    4.6022   -3.2426 C   0  0  0  0  0
    0.5924    8.1870   -3.5182 C   0  0  0  0  0
    0.4528    9.1719   -2.5127 C   0  0  0  0  0
    0.3582   10.5356   -2.8086 C   0  0  0  0  0
    0.4156   10.9638   -4.1262 C   0  0  0  0  0
    0.5651   10.0271   -5.1435 C   0  0  0  0  0
    0.6526    8.6541   -4.8517 C   0  0  0  0  0
    0.7306    7.7804   -5.9853 N   0  0  0  0  0
   -0.7059    7.0798   -6.5670 S   0  0  0  0  0
   -0.6272    7.3476   -7.9983 O   0  0  0  0  0
   -0.7049    5.6982   -6.1223 O   0  0  0  0  0
   -2.1691    8.0041   -5.8408 C   0  0  0  0  0
   -2.1403    9.3315   -6.1564 F   0  0  0  0  0
   -3.3524    7.5202   -6.3175 F   0  0  0  0  0
   -2.2327    7.9166   -4.4834 F   0  0  0  0  0
   -3.8164   -0.8924   -0.9470 H   0  0  0  0  0
   -2.6448   -1.7171   -1.9739 H   0  0  0  0  0
   -3.1326   -3.0315    0.0945 H   0  0  0  0  0
   -2.5812   -1.6803    1.0868 H   0  0  0  0  0
   -0.9371   -3.3510   -0.8779 H   0  0  0  0  0
   -0.7381   -3.2464    0.8738 H   0  0  0  0  0
   -2.1860    0.6671   -0.1299 H   0  0  0  0  0
   -1.9816    0.5742   -1.8864 H   0  0  0  0  0
   -0.2352    1.8629   -2.2168 H   0  0  0  0  0
    2.1917    2.2393   -2.2607 H   0  0  0  0  0
    2.0264    2.9207   -0.6253 H   0  0  0  0  0
   -0.3783    4.5730   -0.7049 H   0  0  0  0  0
   -0.7782    6.8349   -1.5452 H   0  0  0  0  0
    2.2918    6.2599   -4.5255 H   0  0  0  0  0
    2.6293    3.9900   -3.7306 H   0  0  0  0  0
    0.4386    8.8834   -1.4621 H   0  0  0  0  0
    0.2503   11.2590   -2.0036 H   0  0  0  0  0
    0.3455   12.0229   -4.3617 H   0  0  0  0  0
    0.6032   10.3817   -6.1715 H   0  0  0  0  0
    1.2186    8.1912   -6.7847 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4 10  1  0  0  0
  4  5  2  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
  6 43  1  0  0  0
  6 44  1  0  0  0
  7  8  2  0  0  0
  7 15  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
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 11 13  1  0  0  0
 11 12  1  0  0  0
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 17 18  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL165572

>  <PubChem CID>
44377942

>  <Formula>
C23H20F6N4O2S

>  <Molecular Weight>
530.489000

>  <IUPAC Name>
1,1,1-trifluoro-N-[2-[4-[[[2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]methyl]phenyl]phenyl]methanesulfonamide

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
C1CCC2=C(C1)C(=NC(=N2)C(F)(F)F)NCC3=CC=C(C=C3)C4=CC=CC=C4NS(=O)(=O)C(F)(F)F

>  <Isomeric SMILES>
C1CCC2=C(C1)C(=NC(=N2)C(F)(F)F)NCC3=CC=C(C=C3)C4=CC=CC=C4NS(=O)(=O)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C23H20F6N4O2S/c24-22(25,26)21-31-18-7-3-2-6-17(18)20(32-21)30-13-14-9-11-15(12-10-14)16-5-1-4-8-19(16)33-36(34,35)23(27,28)29/h1,4-5,8-12,33H,2-3,6-7,13H2,(H,30,31,32)

>  <InChI Key>
FENHKXVPGQPENW-UHFFFAOYSA-N

