
 CHEMBL66572

 38 39  0  0  0  0  0  0  0  0999 V2000
    3.4461   -0.4937   -3.0626 C   0  0  0  0  0
    1.9942   -0.0844   -3.1125 C   0  0  0  0  0
    1.4330    0.2918   -4.1275 O   0  0  0  0  0
    1.2959   -0.0215   -1.7480 C   0  0  0  0  0
    0.1912   -0.6639   -1.4758 N   0  0  0  0  0
   -0.5143   -1.4013   -2.4361 C   0  0  0  0  0
   -1.8439   -1.0400   -2.6880 C   0  0  0  0  0
   -2.6369   -1.7742   -3.5730 C   0  0  0  0  0
   -2.1036   -2.8865   -4.2193 C   0  0  0  0  0
   -0.7800   -3.2635   -3.9736 C   0  0  0  0  0
    0.0047   -2.5368   -3.0644 C   0  0  0  0  0
   -0.2260   -4.4080   -4.6428 C   0  0  0  0  0
    0.2234   -5.3248   -5.1802 N   0  0  0  0  0
    1.9256    0.7645   -0.7895 N   0  0  0  0  0
    1.3004    1.0621    0.3956 N   0  0  0  0  0
    1.9914    1.1629    1.6263 C   0  0  0  0  0
    3.3985    1.1209    1.6566 C   0  0  0  0  0
    4.1128    1.3238    2.8393 C   0  0  0  0  0
    3.4348    1.6004    4.0179 C   0  0  0  0  0
    2.0438    1.6637    4.0109 C   0  0  0  0  0
    1.3080    1.4464    2.8251 C   0  0  0  0  0
   -0.1938    1.5562    2.9090 C   0  0  0  0  0
   -0.7082    0.8247    3.9400 F   0  0  0  0  0
   -0.6116    2.8354    3.1231 F   0  0  0  0  0
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    4.0682    0.4036   -2.9914 H   0  0  0  0  0
    3.7035   -1.0559   -3.9639 H   0  0  0  0  0
    3.6384   -1.1338   -2.1960 H   0  0  0  0  0
   -2.2691   -0.1803   -2.1759 H   0  0  0  0  0
   -3.6691   -1.4806   -3.7494 H   0  0  0  0  0
   -2.7205   -3.4516   -4.9126 H   0  0  0  0  0
    1.0207   -2.8557   -2.8462 H   0  0  0  0  0
    2.5329    1.5020   -1.1459 H   0  0  0  0  0
    0.3622    0.6401    0.4795 H   0  0  0  0  0
    3.9628    0.9138    0.7516 H   0  0  0  0  0
    5.1988    1.2731    2.8332 H   0  0  0  0  0
    3.9862    1.7721    4.9390 H   0  0  0  0  0
    1.5207    1.8926    4.9394 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4 14  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  8  9  2  0  0  0
  8 30  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 11 32  1  0  0  0
 12 13  3  0  0  0
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M  END

>  <Chemical Name>
CHEMBL66572

>  <PubChem CID>
11121533

>  <Formula>
C17H13F3N4O

>  <Molecular Weight>
346.313000

>  <IUPAC Name>
N'-(3-cyanophenyl)-2-oxo-N-[2-(trifluoromethyl)anilino]propanimidamide

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(=O)C(=NC1=CC=CC(=C1)C#N)NNC2=CC=CC=C2C(F)(F)F

>  <Isomeric SMILES>
CC(=O)C(=NC1=CC=CC(=C1)C#N)NNC2=CC=CC=C2C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C17H13F3N4O/c1-11(25)16(22-13-6-4-5-12(9-13)10-21)24-23-15-8-3-2-7-14(15)17(18,19)20/h2-9,23H,1H3,(H,22,24)

>  <InChI Key>
AUOMSSDGYHGQLX-UHFFFAOYSA-N

