67368852
  -OEChem-05032422312D

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    2.3660   -0.1760    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1900    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    1.5560    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.8308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    0.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -1.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    3.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    1.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    1.0354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509   -1.9646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    4.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    0.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    1.8571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    3.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  4 14  2  0  0  0  0
  4 15  1  0  0  0  0
  5 14  1  0  0  0  0
  5 22  1  0  0  0  0
  5 34  1  0  0  0  0
  6 13  2  0  0  0  0
  6 24  1  0  0  0  0
  7 18  1  0  0  0  0
  7 24  2  0  0  0  0
  8 21  2  0  0  0  0
  8 25  1  0  0  0  0
  9 24  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  2  0  0  0  0
 12 19  1  0  0  0  0
 13 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 18 23  2  0  0  0  0
 19 25  2  0  0  0  0
 19 33  1  0  0  0  0
 20 26  1  0  0  0  0
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 21 36  1  0  0  0  0
 22 28  2  0  0  0  0
 22 29  1  0  0  0  0
 23 27  1  0  0  0  0
 23 37  1  0  0  0  0
 25 38  1  0  0  0  0
 26 27  2  0  0  0  0
 26 39  1  0  0  0  0
 27 40  1  0  0  0  0
 28 30  1  0  0  0  0
 28 41  1  0  0  0  0
 29 31  2  0  0  0  0
 29 42  1  0  0  0  0
 30 32  2  0  0  0  0
 30 45  1  0  0  0  0
 31 32  1  0  0  0  0
 31 46  1  0  0  0  0
 32 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67368852

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
627

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7gYAAAAAAAAAAAAAAAAAAAAAAAAA8eLECAAAAAACx/gAAHQAQAAAADAjBHhQ98PbIEACgAzZnZACCgC0xEqAJ2CA4dJiIaOLA2dGUJAhokALIyCcQgMAOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(2-aminoquinazolin-4-yl)-N-phenyl-3-(trifluoromethyl)-1,7-naphthyridin-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
4-(2-amino-4-quinazolinyl)-N-phenyl-3-(trifluoromethyl)-1,7-naphthyridin-2-amine

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(2-aminoquinazolin-4-yl)-<I>N</I>-phenyl-3-(trifluoromethyl)-1,7-naphthyridin-2-amine

> <PUBCHEM_IUPAC_NAME>
4-(2-aminoquinazolin-4-yl)-N-phenyl-3-(trifluoromethyl)-1,7-naphthyridin-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(2-azanylquinazolin-4-yl)-N-phenyl-3-(trifluoromethyl)-1,7-naphthyridin-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-(2-aminoquinazolin-4-yl)-3-(trifluoromethyl)-1,7-naphthyridin-2-yl]-phenyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H15F3N6/c24-23(25,26)19-18(20-15-8-4-5-9-16(15)31-22(27)32-20)14-10-11-28-12-17(14)30-21(19)29-13-6-2-1-3-7-13/h1-12H,(H,29,30)(H2,27,31,32)

> <PUBCHEM_IUPAC_INCHIKEY>
RSZZAAZDNQRJLF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
432.13102899

> <PUBCHEM_MOLECULAR_FORMULA>
C23H15F3N6

> <PUBCHEM_MOLECULAR_WEIGHT>
432.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)NC2=NC3=C(C=CN=C3)C(=C2C(F)(F)F)C4=NC(=NC5=CC=CC=C54)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)NC2=NC3=C(C=CN=C3)C(=C2C(F)(F)F)C4=NC(=NC5=CC=CC=C54)N

> <PUBCHEM_CACTVS_TPSA>
89.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
432.13102899

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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  11  8
10  12  8
11  14  8
12  15  8
12  19  8
13  16  8
15  21  8
16  18  8
16  20  8
18  23  8
19  25  8
20  26  8
22  28  8
22  29  8
23  27  8
26  27  8
28  30  8
29  31  8
30  32  8
31  32  8
4  14  8
4  15  8
6  13  8
6  24  8
7  18  8
7  24  8
8  21  8
8  25  8

$$$$