67370443
  -OEChem-04262416342D

 53 57  0     0  0  0  0  0  0999 V2000
    8.0910    1.9615    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2305    0.5542    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6837    1.8220    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0633   -1.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312   -1.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6557    2.0076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7293   -1.1408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5423    3.3344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2481    3.6352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0633    0.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9293   -0.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972   -0.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8896    1.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9293   -1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972   -1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8232    0.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9499    1.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312    0.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7763    2.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8232   -1.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7293   -0.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4571    1.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624    1.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4820    2.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8031    3.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312   -2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1809    1.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4652   -3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972   -3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4652   -4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972   -4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0744    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312   -4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412    0.9169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0212   -0.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8161   -2.2746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2650    0.2129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2771    0.4158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7025    3.6747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7075    0.9734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4182    2.6139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8307    3.4231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9282   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7342   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9282   -4.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7342   -4.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6850    4.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9668    5.2306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4638    4.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312   -5.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  2  0  0  0  0
  5 15  1  0  0  0  0
  5 26  1  0  0  0  0
  5 39  1  0  0  0  0
  6 13  2  0  0  0  0
  6 24  1  0  0  0  0
  7 20  2  0  0  0  0
  7 21  1  0  0  0  0
  8 19  1  0  0  0  0
  8 24  2  0  0  0  0
  9 24  1  0  0  0  0
  9 33  1  0  0  0  0
  9 45  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 13 17  1  0  0  0  0
 14 20  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 19  1  0  0  0  0
 17 23  2  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 25  2  0  0  0  0
 20 38  1  0  0  0  0
 21 40  1  0  0  0  0
 23 27  1  0  0  0  0
 23 41  1  0  0  0  0
 25 28  1  0  0  0  0
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 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 27 28  2  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 29 31  1  0  0  0  0
 29 46  1  0  0  0  0
 30 32  2  0  0  0  0
 30 47  1  0  0  0  0
 31 34  2  0  0  0  0
 31 48  1  0  0  0  0
 32 34  1  0  0  0  0
 32 49  1  0  0  0  0
 33 50  1  0  0  0  0
 33 51  1  0  0  0  0
 33 52  1  0  0  0  0
 34 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67370443

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
672

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gYAAAAAAAAAAAAAAAAAAAAAAAAA8eLECAAAAAACx/gAAHQAQAAAADAjBHhQ/8PbIEACgAzZnZACCgC0xEqAJ2KA4dJiIaOLA2dGUJAhokALIyCcQgMAOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methyl-4-[2-(methylamino)quinazolin-4-yl]-N-phenyl-5-(trifluoromethyl)-1,7-naphthyridin-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
3-methyl-4-[2-(methylamino)-4-quinazolinyl]-N-phenyl-5-(trifluoromethyl)-1,7-naphthyridin-2-amine

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-methyl-4-[2-(methylamino)quinazolin-4-yl]-<I>N</I>-phenyl-5-(trifluoromethyl)-1,7-naphthyridin-2-amine

> <PUBCHEM_IUPAC_NAME>
3-methyl-4-[2-(methylamino)quinazolin-4-yl]-N-phenyl-5-(trifluoromethyl)-1,7-naphthyridin-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methyl-4-[2-(methylamino)quinazolin-4-yl]-N-phenyl-5-(trifluoromethyl)-1,7-naphthyridin-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-[2-anilino-3-methyl-5-(trifluoromethyl)-1,7-naphthyridin-4-yl]quinazolin-2-yl]-methyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H19F3N6/c1-14-20(22-16-10-6-7-11-18(16)33-24(29-2)34-22)21-17(25(26,27)28)12-30-13-19(21)32-23(14)31-15-8-4-3-5-9-15/h3-13H,1-2H3,(H,31,32)(H,29,33,34)

> <PUBCHEM_IUPAC_INCHIKEY>
LSTCTEBOTYKTBX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
460.16232912

> <PUBCHEM_MOLECULAR_FORMULA>
C25H19F3N6

> <PUBCHEM_MOLECULAR_WEIGHT>
460.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C2=C(C=NC=C2C(F)(F)F)N=C1NC3=CC=CC=C3)C4=NC(=NC5=CC=CC=C54)NC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C2=C(C=NC=C2C(F)(F)F)N=C1NC3=CC=CC=C3)C4=NC(=NC5=CC=CC=C54)NC

> <PUBCHEM_CACTVS_TPSA>
75.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
460.16232912

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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
11  16  8
12  15  8
13  17  8
14  20  8
16  21  8
17  19  8
17  23  8
19  25  8
23  27  8
25  28  8
26  29  8
26  30  8
27  28  8
29  31  8
30  32  8
31  34  8
32  34  8
4  14  8
4  15  8
6  13  8
6  24  8
7  20  8
7  21  8
8  19  8
8  24  8

$$$$