
 CHEMBL3654206

 44 47  0  0  0  0  0  0  0  0999 V2000
    0.3787   -0.3460    1.1757 C   0  0  0  0  0
    1.7114    0.1504    0.7052 C   0  0  0  0  0
    0.4769    1.0269    0.5417 C   0  0  0  0  0
   -0.0599    1.2100   -0.8587 C   0  0  0  0  0
    0.7277    2.2149   -1.5516 N   0  0  0  0  0
    1.2093    3.3929   -0.8308 C   0  0  0  0  0
    0.8310    3.5152    0.6387 C   0  0  0  0  0
    0.8630    4.7751    1.3086 C   0  0  0  0  0
    0.4744    4.8108    2.6604 C   0  0  0  0  0
    0.0570    3.6637    3.3262 C   0  0  0  0  0
    0.0453    2.4463    2.6607 C   0  0  0  0  0
    0.4550    2.3274    1.3267 C   0  0  0  0  0
   -0.3897    1.3759    3.3406 F   0  0  0  0  0
    1.2492    6.0470    0.6553 C   0  0  0  0  0
    0.3952    7.1649    0.6800 C   0  0  0  0  0
    0.7409    8.3834    0.0894 C   0  0  0  0  0
    1.9619    8.5180   -0.5623 C   0  0  0  0  0
    2.8350    7.4344   -0.6009 C   0  0  0  0  0
    2.4843    6.2288    0.0152 C   0  0  0  0  0
    3.3826    5.2345   -0.0143 F   0  0  0  0  0
   -0.7954    7.0892    1.2943 F   0  0  0  0  0
    0.8811    2.1269   -2.9271 C   0  0  0  0  0
    0.3584    1.2260   -3.5810 O   0  0  0  0  0
    1.6394    3.1365   -3.4658 N   0  0  0  0  0
    1.7279    3.2676   -4.7412 C   0  0  0  0  0
    1.1987    2.5214   -5.7368 N   0  0  0  0  0
    2.4547    4.2789   -5.2707 N   0  0  0  0  0
    0.2426   -0.4566    2.2438 H   0  0  0  0  0
   -0.0903   -1.1451    0.6108 H   0  0  0  0  0
    2.1440   -0.3043   -0.1790 H   0  0  0  0  0
    2.4445    0.4181    1.4591 H   0  0  0  0  0
   -0.0477    0.2662   -1.4174 H   0  0  0  0  0
   -1.0995    1.5579   -0.8315 H   0  0  0  0  0
    0.8264    4.2656   -1.3716 H   0  0  0  0  0
    2.3019    3.3763   -0.9098 H   0  0  0  0  0
    0.4774    5.7528    3.2075 H   0  0  0  0  0
   -0.2653    3.7111    4.3617 H   0  0  0  0  0
    0.0487    9.2189    0.1488 H   0  0  0  0  0
    2.2345    9.4605   -1.0301 H   0  0  0  0  0
    3.7962    7.5172   -1.0998 H   0  0  0  0  0
    0.5673    1.8028   -5.3714 H   0  0  0  0  0
    0.7351    3.0792   -6.4417 H   0  0  0  0  0
    3.0468    4.7073   -4.5667 H   0  0  0  0  0
    2.9948    3.9799   -6.0748 H   0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 22  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 14  1  0  0  0
  9 10  2  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
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 11 12  2  0  0  0
 11 13  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
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 16 17  2  0  0  0
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 17 18  1  0  0  0
 17 39  1  0  0  0
 18 19  2  0  0  0
 18 40  1  0  0  0
 19 20  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  2  0  0  0
 25 27  1  0  0  0
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 27 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3654206

>  <PubChem CID>
60151043

>  <Formula>
C19H17F3N4O

>  <Molecular Weight>
374.367000

>  <IUPAC Name>
N-(diaminomethylidene)-8-(2,6-difluorophenyl)-5-fluorospiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxamide

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC12CN(CC3=C(C=CC(=C23)F)C4=C(C=CC=C4F)F)C(=O)N=C(N)N

>  <Isomeric SMILES>
C1CC12CN(CC3=C(C=CC(=C23)F)C4=C(C=CC=C4F)F)C(=O)N=C(N)N

>  <InChI Std. ID>
InChI=1S/C19H17F3N4O/c20-12-2-1-3-13(21)15(12)10-4-5-14(22)16-11(10)8-26(9-19(16)6-7-19)18(27)25-17(23)24/h1-5H,6-9H2,(H4,23,24,25,27)

>  <InChI Key>
CMKAVZVNVJNXJG-UHFFFAOYSA-N

