
 CHEMBL425012

 59 62  0  0  0  0  0  0  0  0999 V2000
    1.0690    1.2552   -0.2335 C   0  0  0  0  0
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    2.4925   -1.6327    3.4788 C   0  0  0  0  0
    1.5566   -1.1095    4.2852 N   0  0  0  0  0
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    2.6887   -2.0937    6.1505 C   0  0  0  0  0
    3.6003   -2.5849    5.2316 C   0  0  0  0  0
    3.5270   -2.3632    3.9043 N   0  0  0  0  0
   -2.6680    0.1627    0.1420 C   0  0  0  0  0
   -3.3391    1.4422   -0.0675 N   0  0  0  0  0
   -3.8219    1.9891   -1.5700 S   0  0  0  0  0
   -4.5341    3.2288   -1.3565 O   0  0  0  0  0
   -2.6875    1.9342   -2.4653 O   0  0  0  0  0
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   -6.2336    0.6299   -1.4444 C   0  0  0  0  0
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   -6.8207   -1.1048   -3.0332 C   0  0  0  0  0
   -5.5691   -1.0124   -3.6355 C   0  0  0  0  0
   -4.6537   -0.0704   -3.1708 C   0  0  0  0  0
   -8.0784   -2.3545   -3.6916 Br  0  0  0  0  0
   -6.4878    1.4526   -0.3903 O   0  0  0  0  0
   -7.2677    0.9821    0.7003 C   0  0  0  0  0
   -6.6100    1.2832    1.8435 F   0  0  0  0  0
   -8.4573    1.6157    0.7115 F   0  0  0  0  0
   -7.4713   -0.3485    0.6826 F   0  0  0  0  0
    1.1620    1.3782   -1.3203 H   0  0  0  0  0
    1.6120    2.0924    0.2211 H   0  0  0  0  0
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   -0.5134    1.4075    1.2359 H   0  0  0  0  0
   -1.2459    0.2240   -1.4807 H   0  0  0  0  0
   -0.6689   -1.4173    1.0174 H   0  0  0  0  0
   -1.0954   -2.0034   -0.5808 H   0  0  0  0  0
    1.3391   -2.2011   -0.1757 H   0  0  0  0  0
    0.9803   -1.1632   -1.5413 H   0  0  0  0  0
    2.7255   -0.1145   -0.2370 H   0  0  0  0  0
    0.8233   -0.0793    2.1612 H   0  0  0  0  0
    2.4240    0.6638    2.0814 H   0  0  0  0  0
    3.3564   -1.6114    1.7448 H   0  0  0  0  0
   -0.1032   -0.2063    6.0573 H   0  0  0  0  0
    0.0169   -0.5823    8.4999 H   0  0  0  0  0
    1.8613   -1.9438    9.4593 H   0  0  0  0  0
    3.5768   -2.9141    7.9582 H   0  0  0  0  0
    4.4466   -3.1889    5.5425 H   0  0  0  0  0
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   -5.3026   -1.6515   -4.4741 H   0  0  0  0  0
   -3.6857    0.0203   -3.6609 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5  6  1  0  0  0
  5 43  1  0  0  0
  5 44  1  0  0  0
  6  7  1  0  0  0
  6 45  1  0  0  0
  7  8  1  0  0  0
  7 46  1  0  0  0
  7 47  1  0  0  0
  8  9  1  0  0  0
  8 48  1  0  0  0
  9 18  1  0  0  0
  9 10  2  0  0  0
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 32 35  1  0  0  0
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 32 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL425012

>  <PubChem CID>
44401552

>  <Formula>
C23H24BrF3N4O3S

>  <Molecular Weight>
573.429000

>  <IUPAC Name>
4-bromo-N-[[4-[(quinazolin-2-ylamino)methyl]cyclohexyl]methyl]-2-(trifluoromethoxy)benzenesulfonamide

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
C1CC(CCC1CNC2=NC3=CC=CC=C3C=N2)CNS(=O)(=O)C4=C(C=C(C=C4)Br)OC(F)(F)F

>  <Isomeric SMILES>
C1CC(CCC1CNC2=NC3=CC=CC=C3C=N2)CNS(=O)(=O)C4=C(C=C(C=C4)Br)OC(F)(F)F

>  <InChI Std. ID>
InChI=1S/C23H24BrF3N4O3S/c24-18-9-10-21(20(11-18)34-23(25,26)27)35(32,33)30-13-16-7-5-15(6-8-16)12-28-22-29-14-17-3-1-2-4-19(17)31-22/h1-4,9-11,14-16,30H,5-8,12-13H2,(H,28,29,31)

>  <InChI Key>
BKDDSROSFZKQTN-UHFFFAOYSA-N

