
 CHEMBL3663478

 51 55  0  0  0  0  0  0  0  0999 V2000
    1.8692    1.4659   -0.5968 C   0  0  0  0  0
    3.3334    1.3039   -0.3400 C   0  0  0  0  0
    4.0633    2.3079    0.3018 C   0  0  0  0  0
    5.4372    2.1374    0.5382 C   0  0  0  0  0
    6.0200    0.9322    0.1670 C   0  0  0  0  0
    5.3272   -0.0522   -0.4888 N   0  0  0  0  0
    4.0183    0.1610   -0.7329 C   0  0  0  0  0
    7.3194    0.4514    0.7393 C   0  0  0  0  0
    7.5604    0.6562    1.9285 O   0  0  0  0  0
    8.1153   -0.3371   -0.0476 N   0  0  0  0  0
    8.1775   -0.5511   -1.4755 C   0  0  0  0  0
    9.5896   -0.0133   -1.7679 C   0  0  0  0  0
   10.3672   -0.3883   -0.4828 C   0  0  0  0  0
    9.2892   -1.0692    0.3763 C   0  0  0  0  0
    8.9754   -2.4727   -0.2272 C   0  0  0  0  0
    8.2302   -2.0872   -1.5450 C   0  0  0  0  0
    8.0750   -3.2092    0.6770 N   0  0  0  0  0
    7.7492   -4.5116    0.2761 C   0  0  0  0  0
    8.4847   -5.1465   -0.6600 N   0  0  0  0  0
    8.1310   -6.4222   -0.9632 C   0  0  0  0  0
    7.0667   -7.0822   -0.3658 C   0  0  0  0  0
    6.3219   -6.4608    0.5914 N   0  0  0  0  0
    6.6997   -5.1924    0.9015 C   0  0  0  0  0
    6.7232   -8.4878   -0.8077 C   0  0  0  0  0
    6.6209   -9.3732    0.2241 F   0  0  0  0  0
    5.5400   -8.5582   -1.4833 F   0  0  0  0  0
    7.6514   -9.0281   -1.6548 F   0  0  0  0  0
    6.1832    3.1986    1.0907 N   0  0  0  0  0
    5.5652    4.2582    1.6964 N   0  0  0  0  0
    6.5937    5.0532    1.9957 C   0  0  0  0  0
    7.7743    4.5115    1.4862 C   0  0  0  0  0
    7.5150    3.3596    0.8639 N   0  0  0  0  0
    1.4467    0.5794   -1.0814 H   0  0  0  0  0
    1.6926    2.3253   -1.2507 H   0  0  0  0  0
    1.3363    1.6146    0.3483 H   0  0  0  0  0
    3.5600    3.2289    0.5966 H   0  0  0  0  0
    3.5141   -0.6504   -1.2490 H   0  0  0  0  0
    7.3933   -0.0837   -2.0720 H   0  0  0  0  0
   10.0359   -0.4456   -2.6687 H   0  0  0  0  0
    9.5720    1.0769   -1.8804 H   0  0  0  0  0
   10.7312    0.5248    0.0021 H   0  0  0  0  0
   11.2247   -1.0369   -0.6857 H   0  0  0  0  0
    9.4770   -1.0541    1.4525 H   0  0  0  0  0
    9.9007   -3.0333   -0.4064 H   0  0  0  0  0
    7.2141   -2.4969   -1.5760 H   0  0  0  0  0
    8.7654   -2.4444   -2.4310 H   0  0  0  0  0
    7.2369   -2.6577    0.8592 H   0  0  0  0  0
    8.7493   -6.8978   -1.7191 H   0  0  0  0  0
    6.1129   -4.7141    1.6792 H   0  0  0  0  0
    6.4297    5.9720    2.5418 H   0  0  0  0  0
    8.7840    4.8957    1.5233 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  5  2  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  7 37  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 14  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
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 12 40  1  0  0  0
 13 14  1  0  0  0
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 14 15  1  0  0  0
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 15 16  1  0  0  0
 15 17  1  0  0  0
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 16 46  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
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 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 23 49  1  0  0  0
 24 27  1  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
 28 29  1  0  0  0
 28 32  1  0  0  0
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 31 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3663478

>  <PubChem CID>
90445363

>  <Formula>
C20H19F3N8O

>  <Molecular Weight>
444.422000

>  <IUPAC Name>
[5-methyl-3-(triazol-2-yl)pyridin-2-yl]-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1=CC(=C(N=C1)C(=O)N2C3CCC2C(C3)NC4=NC=C(N=C4)C(F)(F)F)N5N=CC=N5

>  <Isomeric SMILES>
CC1=CC(=C(N=C1)C(=O)N2C3CCC2C(C3)NC4=NC=C(N=C4)C(F)(F)F)N5N=CC=N5

>  <InChI Std. ID>
InChI=1S/C20H19F3N8O/c1-11-6-15(31-27-4-5-28-31)18(26-8-11)19(32)30-12-2-3-14(30)13(7-12)29-17-10-24-16(9-25-17)20(21,22)23/h4-6,8-10,12-14H,2-3,7H2,1H3,(H,25,29)

>  <InChI Key>
AZUAZEABFTZMKK-UHFFFAOYSA-N

