
 CHEMBL3654203

 42 44  0  0  0  0  0  0  0  0999 V2000
    1.3807    0.9786   -1.0804 C   0  0  0  0  0
    2.8336    0.6430   -0.8772 C   0  0  0  0  0
    3.2593   -0.6521   -0.5143 C   0  0  0  0  0
    2.2278   -1.7525   -0.3153 C   0  0  0  0  0
    2.8552   -3.1400   -0.3454 C   0  0  0  0  0
    3.9810   -3.1578    0.5679 N   0  0  0  0  0
    5.0919   -2.3098    0.1660 C   0  0  0  0  0
    4.6449   -0.9157   -0.2812 C   0  0  0  0  0
    5.6116    0.1087   -0.4872 C   0  0  0  0  0
    5.1463    1.3732   -0.8980 C   0  0  0  0  0
    3.7893    1.6393   -1.0805 C   0  0  0  0  0
    7.0694   -0.0974   -0.3059 C   0  0  0  0  0
    7.9013    0.8404    0.3216 C   0  0  0  0  0
    9.2651    0.6010    0.4379 C   0  0  0  0  0
    9.7718   -0.5816   -0.0700 C   0  0  0  0  0
    8.9081   -1.4735   -0.6793 C   0  0  0  0  0
    7.5762   -1.2565   -0.8164 N   0  0  0  0  0
   11.0787   -0.8532    0.0256 F   0  0  0  0  0
    7.4119    1.9851    0.8238 F   0  0  0  0  0
    3.8977   -3.6389    1.8634 C   0  0  0  0  0
    4.8286   -3.5162    2.6609 O   0  0  0  0  0
    2.6985   -4.2302    2.1673 N   0  0  0  0  0
    2.4956   -4.7098    3.3398 C   0  0  0  0  0
    3.3213   -4.7844    4.4107 N   0  0  0  0  0
    1.3018   -5.2672    3.6540 N   0  0  0  0  0
    1.2270    2.0601   -1.1611 H   0  0  0  0  0
    0.7823    0.6352   -0.2303 H   0  0  0  0  0
    1.0110    0.5153   -2.0002 H   0  0  0  0  0
    1.7389   -1.5872    0.6531 H   0  0  0  0  0
    1.4632   -1.7090   -1.0985 H   0  0  0  0  0
    2.1099   -3.9005   -0.0950 H   0  0  0  0  0
    3.2313   -3.3772   -1.3489 H   0  0  0  0  0
    5.5677   -2.8170   -0.6813 H   0  0  0  0  0
    5.8128   -2.2248    0.9846 H   0  0  0  0  0
    5.8496    2.1835   -1.0856 H   0  0  0  0  0
    3.4877    2.6395   -1.3845 H   0  0  0  0  0
    9.9146    1.3224    0.9179 H   0  0  0  0  0
    9.2760   -2.4114   -1.0831 H   0  0  0  0  0
    4.1874   -4.2635    4.2444 H   0  0  0  0  0
    2.8792   -4.4708    5.2651 H   0  0  0  0  0
    0.7452   -5.4268    2.8205 H   0  0  0  0  0
    1.4050   -6.1151    4.1967 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 11  1  0  0  0
  2  3  2  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 20  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 35  1  0  0  0
 11 36  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 19  1  0  0  0
 14 15  2  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 38  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  2  0  0  0
 23 25  1  0  0  0
 23 24  1  0  0  0
 24 39  1  0  0  0
 24 40  1  0  0  0
 25 41  1  0  0  0
 25 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3654203

>  <PubChem CID>
60150900

>  <Formula>
C17H17F2N5O

>  <Molecular Weight>
345.354000

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

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C2CCN(CC2=C(C=C1)C3=C(C=C(C=N3)F)F)C(=O)N=C(N)N

>  <Isomeric SMILES>
CC1=C2CCN(CC2=C(C=C1)C3=C(C=C(C=N3)F)F)C(=O)N=C(N)N

>  <InChI Std. ID>
InChI=1S/C17H17F2N5O/c1-9-2-3-12(15-14(19)6-10(18)7-22-15)13-8-24(5-4-11(9)13)17(25)23-16(20)21/h2-3,6-7H,4-5,8H2,1H3,(H4,20,21,23,25)

>  <InChI Key>
CLTGYVRNFWMWCO-UHFFFAOYSA-N

