
 CHEMBL1257380

 49 52  0  0  0  0  0  0  0  0999 V2000
   -0.1216    1.9343   -2.1517 C   0  0  0  0  0
    1.2365    1.8343   -1.8422 C   0  0  0  0  0
    1.9048    2.9320   -1.3048 C   0  0  0  0  0
    1.2291    4.1283   -1.0758 C   0  0  0  0  0
   -0.1292    4.2276   -1.3859 C   0  0  0  0  0
   -0.8158    3.1317   -1.9289 C   0  0  0  0  0
   -2.2956    3.2225   -2.2223 C   0  0  0  0  0
   -3.1253    2.8585   -0.9848 C   0  0  0  0  0
   -4.5628    2.8631   -1.2881 N   0  0  0  0  0
   -5.3349    2.5720   -0.0787 C   0  0  0  0  0
   -6.8095    2.4602   -0.3687 C   0  0  0  0  0
   -7.4580    1.2861   -0.7534 C   0  0  0  0  0
   -8.7831    1.2371   -1.0578 N   0  0  0  0  0
   -9.5077    2.3647   -1.0036 C   0  0  0  0  0
  -10.8513    2.3211   -1.3530 C   0  0  0  0  0
  -11.6538    3.4661   -1.3693 C   0  0  0  0  0
  -11.1121    4.6813   -0.9587 C   0  0  0  0  0
   -9.7639    4.7479   -0.5954 C   0  0  0  0  0
   -8.9555    3.5962   -0.6299 C   0  0  0  0  0
   -7.5907    3.6285   -0.3155 C   0  0  0  0  0
  -12.9286    3.2551   -1.8009 O   0  0  0  0  0
  -13.6842    4.3827   -2.2145 C   0  0  0  0  0
  -14.7447    3.9562   -2.9292 F   0  0  0  0  0
  -14.1402    5.0621   -1.1394 F   0  0  0  0  0
  -12.9612    5.2144   -2.9952 F   0  0  0  0  0
   -6.7838   -0.0027   -0.9321 C   0  0  0  0  0
   -7.0048   -0.7521   -2.0755 C   0  0  0  0  0
   -6.1276   -2.2180   -2.0925 S   0  0  0  0  0
   -5.4798   -1.9068   -0.5436 C   0  0  0  0  0
   -5.9286   -0.7106   -0.0260 C   0  0  0  0  0
    3.7412    2.7942   -0.8769 Br  0  0  0  0  0
   -0.6360    1.0695   -2.5659 H   0  0  0  0  0
    1.7596    0.8989   -2.0210 H   0  0  0  0  0
    1.7471    4.9859   -0.6550 H   0  0  0  0  0
   -0.6502    5.1647   -1.1983 H   0  0  0  0  0
   -2.5400    2.5551   -3.0590 H   0  0  0  0  0
   -2.5404    4.2374   -2.5613 H   0  0  0  0  0
   -2.9123    3.5788   -0.1847 H   0  0  0  0  0
   -2.8287    1.8660   -0.6214 H   0  0  0  0  0
   -4.7551    2.1419   -1.9848 H   0  0  0  0  0
   -5.1838    3.3808    0.6485 H   0  0  0  0  0
   -4.9657    1.6728    0.4183 H   0  0  0  0  0
  -11.2759    1.3649   -1.6530 H   0  0  0  0  0
  -11.6987    5.5938   -0.9178 H   0  0  0  0  0
   -9.3424    5.7060   -0.2963 H   0  0  0  0  0
   -7.1189    4.5736   -0.0516 H   0  0  0  0  0
   -7.6481   -0.5022   -2.9105 H   0  0  0  0  0
   -4.8174   -2.6239   -0.0786 H   0  0  0  0  0
   -5.6541   -0.3691    0.9641 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3  4  2  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 12  2  0  0  0
 11 20  1  0  0  0
 12 13  1  0  0  0
 12 26  1  0  0  0
 13 14  2  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
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 18 45  1  0  0  0
 19 20  2  0  0  0
 20 46  1  0  0  0
 21 22  1  0  0  0
 22 25  1  0  0  0
 22 24  1  0  0  0
 22 23  1  0  0  0
 26 27  2  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
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 29 30  2  0  0  0
 29 48  1  0  0  0
 30 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1257380

>  <PubChem CID>
52947397

>  <Formula>
C23H18BrF3N2OS

>  <Molecular Weight>
507.369000

>  <IUPAC Name>
2-(4-bromophenyl)-N-[[2-thiophen-3-yl-7-(trifluoromethoxy)quinolin-3-yl]methyl]ethanamine

>  <XlogP>
6.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC(=CC=C1CCNCC2=C(N=C3C=C(C=CC3=C2)OC(F)(F)F)C4=CSC=C4)Br

>  <Isomeric SMILES>
C1=CC(=CC=C1CCNCC2=C(N=C3C=C(C=CC3=C2)OC(F)(F)F)C4=CSC=C4)Br

>  <InChI Std. ID>
InChI=1S/C23H18BrF3N2OS/c24-19-4-1-15(2-5-19)7-9-28-13-18-11-16-3-6-20(30-23(25,26)27)12-21(16)29-22(18)17-8-10-31-14-17/h1-6,8,10-12,14,28H,7,9,13H2

>  <InChI Key>
COABNJKRUFUDCE-UHFFFAOYSA-N

