
 CHEMBL3654211

 40 42  0  0  0  0  0  0  0  0999 V2000
   -0.3225    1.7261   -0.7419 C   0  0  0  0  0
   -1.8423    1.7061   -0.6411 C   0  0  0  0  0
   -2.2614    1.2171    0.6590 N   0  0  0  0  0
   -1.7181   -0.0525    1.1184 C   0  0  0  0  0
   -0.4125   -0.4972    0.4843 C   0  0  0  0  0
    0.1459   -1.7763    0.7721 C   0  0  0  0  0
    1.3865   -2.1070    0.1841 C   0  0  0  0  0
    2.0524   -1.2264   -0.6668 C   0  0  0  0  0
    1.4851    0.0032   -0.9541 C   0  0  0  0  0
    0.2584    0.3771   -0.4050 C   0  0  0  0  0
    2.1312    0.8365   -1.7817 F   0  0  0  0  0
   -0.5227   -2.7948    1.6198 C   0  0  0  0  0
   -0.9181   -2.5254    2.9414 C   0  0  0  0  0
   -1.5716   -3.4969    3.7008 C   0  0  0  0  0
   -1.8065   -4.7631    3.1812 C   0  0  0  0  0
   -1.3971   -5.0761    1.8955 C   0  0  0  0  0
   -0.7706   -4.0951    1.1287 C   0  0  0  0  0
   -0.3979   -4.4250   -0.1176 F   0  0  0  0  0
   -2.4258   -5.6929    3.9204 F   0  0  0  0  0
   -1.9732   -3.1947    4.9428 F   0  0  0  0  0
   -3.3973    1.7382    1.2635 C   0  0  0  0  0
   -4.0350    2.6673    0.7665 O   0  0  0  0  0
   -3.7150    1.1417    2.4556 N   0  0  0  0  0
   -4.9289    1.1766    2.8775 C   0  0  0  0  0
   -6.0344    1.6971    2.2970 N   0  0  0  0  0
   -5.2540    0.6111    4.0633 N   0  0  0  0  0
    0.0936    2.4638   -0.0448 H   0  0  0  0  0
   -0.0412    2.0245   -1.7584 H   0  0  0  0  0
   -2.2339    2.7133   -0.8203 H   0  0  0  0  0
   -2.2805    1.0439   -1.3980 H   0  0  0  0  0
   -2.4887   -0.8113    0.9374 H   0  0  0  0  0
   -1.5554    0.0504    2.1952 H   0  0  0  0  0
    1.8453   -3.0753    0.3819 H   0  0  0  0  0
    3.0028   -1.4989   -1.1141 H   0  0  0  0  0
   -0.7221   -1.5631    3.4057 H   0  0  0  0  0
   -1.5647   -6.0668    1.4888 H   0  0  0  0  0
   -5.7907    2.3190    1.5220 H   0  0  0  0  0
   -6.6258    2.1847    2.9594 H   0  0  0  0  0
   -4.4860    0.0639    4.4381 H   0  0  0  0  0
   -6.1078    0.0681    4.0190 H   0  0  0  0  0
  1  2  1  0  0  0
  1 10  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 12  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 14 15  2  0  0  0
 14 20  1  0  0  0
 15 16  1  0  0  0
 15 19  1  0  0  0
 16 17  2  0  0  0
 16 36  1  0  0  0
 17 18  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  2  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
 25 37  1  0  0  0
 25 38  1  0  0  0
 26 39  1  0  0  0
 26 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3654211

>  <PubChem CID>
60150903

>  <Formula>
C17H14F4N4O

>  <Molecular Weight>
366.320000

>  <IUPAC Name>
N-(diaminomethylidene)-5-fluoro-8-(2,4,5-trifluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CC2=C(C=CC(=C21)F)C3=CC(=C(C=C3F)F)F)C(=O)N=C(N)N

>  <Isomeric SMILES>
C1CN(CC2=C(C=CC(=C21)F)C3=CC(=C(C=C3F)F)F)C(=O)N=C(N)N

>  <InChI Std. ID>
InChI=1S/C17H14F4N4O/c18-12-2-1-8(10-5-14(20)15(21)6-13(10)19)11-7-25(4-3-9(11)12)17(26)24-16(22)23/h1-2,5-6H,3-4,7H2,(H4,22,23,24,26)

>  <InChI Key>
AVDREBJNPWVTEF-UHFFFAOYSA-N

