
 CHEMBL407707

 41 43  0  0  0  0  0  0  0  0999 V2000
    1.1641   -0.1978    0.2174 C   0  0  0  0  0
    2.6466   -0.0370    0.0459 C   0  0  0  0  0
    3.2210    1.1802   -0.0512 C   0  0  0  0  0
    4.5935    1.2639   -0.2068 N   0  0  0  0  0
    5.4152    2.3543   -0.3291 C   0  0  0  0  0
    6.7282    1.9148   -0.4618 C   0  0  0  0  0
    6.6758    0.4857   -0.4147 C   0  0  0  0  0
    5.3553    0.1256   -0.2606 C   0  0  0  0  0
    4.6643   -1.1265   -0.1513 C   0  0  0  0  0
    3.3745   -1.2208   -0.0058 N   0  0  0  0  0
    5.3102   -2.4089   -0.1955 C   0  0  0  0  0
    5.8930   -3.4582   -0.2400 C   0  0  0  0  0
    6.6191   -4.6887   -0.2979 C   0  0  0  0  0
    7.9520   -4.6891   -0.7168 C   0  0  0  0  0
    8.6584   -5.8905   -0.7700 C   0  0  0  0  0
    8.0504   -7.0850   -0.3859 C   0  0  0  0  0
    6.7180   -7.0839    0.0287 C   0  0  0  0  0
    6.0015   -5.8863    0.0713 C   0  0  0  0  0
   10.0297   -5.8991   -1.1616 N   0  0  0  0  0
   11.1798   -5.6149    0.0494 S   0  0  0  0  0
   12.3214   -5.0475   -0.6371 O   0  0  0  0  0
   10.5685   -4.9388    1.1708 O   0  0  0  0  0
   11.6086   -7.2749    0.5250 C   0  0  0  0  0
    7.9606    2.7450   -0.6222 C   0  0  0  0  0
    8.8413    2.5353    0.3882 F   0  0  0  0  0
    8.6089    2.4580   -1.7795 F   0  0  0  0  0
    7.6877    4.0747   -0.6408 F   0  0  0  0  0
    0.7481   -0.7842   -0.6084 H   0  0  0  0  0
    0.6452    0.7664    0.2384 H   0  0  0  0  0
    0.9455   -0.7171    1.1562 H   0  0  0  0  0
    2.6662    2.1089   -0.0134 H   0  0  0  0  0
    5.0100    3.3583   -0.3125 H   0  0  0  0  0
    7.5184   -0.1928   -0.4861 H   0  0  0  0  0
    8.4388   -3.7548   -0.9823 H   0  0  0  0  0
    8.5994   -8.0211   -0.4225 H   0  0  0  0  0
    6.2370   -8.0142    0.3202 H   0  0  0  0  0
    4.9640   -5.8915    0.3988 H   0  0  0  0  0
   10.2519   -5.3055   -1.9639 H   0  0  0  0  0
   10.7449   -7.7483    0.9938 H   0  0  0  0  0
   12.4303   -7.2160    1.2423 H   0  0  0  0  0
   11.9300   -7.8268   -0.3602 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2 10  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 24  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 11 12  3  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
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 15 16  2  0  0  0
 15 19  1  0  0  0
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 17 36  1  0  0  0
 18 37  1  0  0  0
 19 20  1  0  0  0
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 20 23  1  0  0  0
 20 22  2  0  0  0
 20 21  2  0  0  0
 23 39  1  0  0  0
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 24 27  1  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL407707

>  <PubChem CID>
44453185

>  <Formula>
C18H14F3N3O2S

>  <Molecular Weight>
393.384000

>  <IUPAC Name>
N-[3-[2-[3-methyl-7-(trifluoromethyl)pyrrolo[1,2-a]pyrazin-1-yl]ethynyl]phenyl]methanesulfonamide

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CN2C=C(C=C2C(=N1)C#CC3=CC(=CC=C3)NS(=O)(=O)C)C(F)(F)F

>  <Isomeric SMILES>
CC1=CN2C=C(C=C2C(=N1)C#CC3=CC(=CC=C3)NS(=O)(=O)C)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C18H14F3N3O2S/c1-12-10-24-11-14(18(19,20)21)9-17(24)16(22-12)7-6-13-4-3-5-15(8-13)23-27(2,25)26/h3-5,8-11,23H,1-2H3

>  <InChI Key>
ATBFJRPOJMEYFO-UHFFFAOYSA-N

