68151576
  -OEChem-05062414152D

 55 59  0     1  0  0  0  0  0999 V2000
    8.8104   -4.0122    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8104   -5.0122    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8104   -4.0122    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0783   -1.0122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2123   -2.5122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4639    1.5224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6764   -1.5122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7319    1.5425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986    4.5222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2305    4.5022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2123   -1.5122    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3463   -1.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3463   -0.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4523    0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2123    0.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0783   -0.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4523   -1.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9443   -1.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5462    0.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5462   -1.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9443   -2.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6037    2.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8104   -1.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8104   -3.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6152    3.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6764   -2.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7551    3.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8104   -4.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    2.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4870    3.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8833    3.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3472    3.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2189    3.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3703    5.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6753   -1.8222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2123    1.1078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6152    0.2978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4595   -2.1668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6753   -2.8222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7492   -2.8222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0105    0.3207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0105   -1.3451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0043    1.8262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4074   -2.8222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8104   -0.3922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2133   -2.8222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7622    4.1623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500    3.3686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6962    2.1030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4595    1.2587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038    1.0220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3400    2.3924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    3.1861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3775    5.6321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 28  1  0  0  0  0
  3 28  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  4 18  1  0  0  0  0
  5 11  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  6 14  1  0  0  0  0
  6 22  1  0  0  0  0
  6 44  1  0  0  0  0
  7 23  1  0  0  0  0
  7 26  2  0  0  0  0
  8 22  1  0  0  0  0
  8 29  2  0  0  0  0
  9 30  2  0  0  0  0
  9 35  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  2  0  0  0  0
 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 20  2  0  0  0  0
 17 39  1  0  0  0  0
 18 21  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 24  2  0  0  0  0
 21 45  1  0  0  0  0
 22 25  2  0  0  0  0
 23 46  1  0  0  0  0
 24 26  1  0  0  0  0
 24 28  1  0  0  0  0
 25 27  1  0  0  0  0
 25 30  1  0  0  0  0
 26 47  1  0  0  0  0
 27 31  2  0  0  0  0
 27 48  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 49  1  0  0  0  0
 32 50  1  0  0  0  0
 32 51  1  0  0  0  0
 32 52  1  0  0  0  0
 33 34  2  0  0  0  0
 33 53  1  0  0  0  0
 34 54  1  0  0  0  0
 35 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68151576

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
734

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gYAAAAAAAAAAAAAAAAAAAAAAAAA8WLECAAAAAACB/AAAHQAQAAAADAjBHhQ/8JfIEACgAzZnZACCgCkxEqAJ2KA4dJiIaOLA2dGUJAhokALIyCcQgIAOgAAAQAASAAAAAACAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N5-(6-methyl-3-pyrimidin-4-yl-2-pyridyl)-2-[5-(trifluoromethyl)-3-pyridyl]-1H-isoquinoline-1,5-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
N5-[6-methyl-3-(4-pyrimidinyl)-2-pyridinyl]-2-[5-(trifluoromethyl)-3-pyridinyl]-1H-isoquinoline-1,5-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-<I>N</I>-(6-methyl-3-pyrimidin-4-ylpyridin-2-yl)-2-[5-(trifluoromethyl)pyridin-3-yl]-1<I>H</I>-isoquinoline-1,5-diamine

> <PUBCHEM_IUPAC_NAME>
5-N-(6-methyl-3-pyrimidin-4-ylpyridin-2-yl)-2-[5-(trifluoromethyl)pyridin-3-yl]-1H-isoquinoline-1,5-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N5-(6-methyl-3-pyrimidin-4-yl-pyridin-2-yl)-2-[5-(trifluoromethyl)pyridin-3-yl]-1H-isoquinoline-1,5-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[1-amino-2-[5-(trifluoromethyl)-3-pyridyl]-1H-isoquinolin-5-yl]-[6-methyl-3-(4-pyrimidyl)-2-pyridyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H20F3N7/c1-15-5-6-20(21-7-9-30-14-32-21)24(33-15)34-22-4-2-3-19-18(22)8-10-35(23(19)29)17-11-16(12-31-13-17)25(26,27)28/h2-14,23H,29H2,1H3,(H,33,34)

> <PUBCHEM_IUPAC_INCHIKEY>
FHEHNHMXDVFCCS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
475.17322815

> <PUBCHEM_MOLECULAR_FORMULA>
C25H20F3N7

> <PUBCHEM_MOLECULAR_WEIGHT>
475.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC(=C(C=C1)C2=NC=NC=C2)NC3=CC=CC4=C3C=CN(C4N)C5=CN=CC(=C5)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC(=C(C=C1)C2=NC=NC=C2)NC3=CC=CC4=C3C=CN(C4N)C5=CN=CC(=C5)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
92.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
475.17322815

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  34  8
10  35  8
12  13  8
12  17  8
13  14  8
14  19  8
17  20  8
18  21  8
18  23  8
19  20  8
21  24  8
22  25  8
24  26  8
25  27  8
27  31  8
29  31  8
30  33  8
33  34  8
11  5  3
7  23  8
7  26  8
8  22  8
8  29  8
9  30  8
9  35  8

$$$$