58970443
  -OEChem-05062416192D

 49 52  0     0  0  0  0  0  0999 V2000
    4.0000    1.0322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3465   -0.5024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2641    1.0114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3580    2.5669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.5322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1951   -2.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2067   -1.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0553   -2.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3580    0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0437   -3.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9270   -2.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9039   -4.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1720   -4.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7872   -2.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7757   -3.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2641    2.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    2.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    3.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    4.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5858   -1.8976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9763   -2.5924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8160   -1.1271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4254   -0.4323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8060   -0.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.1522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.0878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    0.7222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9342   -1.4124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8967   -4.6522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8682   -3.4717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6315   -4.3159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4758   -4.5527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3277   -2.2386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3090   -3.8584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7998    2.3651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    2.2222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    3.8422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    4.6522    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  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 35  1  0  0  0  0
  5 12  2  0  0  0  0
  5 26  1  0  0  0  0
  6 13  1  0  0  0  0
  6 26  2  0  0  0  0
  7 19  1  0  0  0  0
  7 30  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 13 16  1  0  0  0  0
 14 21  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  2  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 22  2  0  0  0  0
 20 24  1  0  0  0  0
 20 39  1  0  0  0  0
 21 25  1  0  0  0  0
 21 40  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  2  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 29  2  0  0  0  0
 27 47  1  0  0  0  0
 29 30  1  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58970443

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
543

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gYAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx/AAAHQAQAAAADAjBHhQ/8PbIEACgAzZnZACCgCkxAqAJ2KA4ZJiIKOLA2dGEJAhokALIyCcQgMAOwAAAQAASAACAAACAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(o-tolyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(2-methylphenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(2-methylphenyl)ethyl]-7-[3-(trifluoromethyl)pyridin-2-yl]quinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-[2-(2-methylphenyl)ethyl]-7-[3-(trifluoromethyl)pyridin-2-yl]quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(2-methylphenyl)ethyl]-7-[3-(trifluoromethyl)pyridin-2-yl]quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(o-tolyl)ethyl-[7-[3-(trifluoromethyl)-2-pyridyl]quinazolin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H19F3N4/c1-15-5-2-3-6-16(15)10-12-28-22-18-9-8-17(13-20(18)29-14-30-22)21-19(23(24,25)26)7-4-11-27-21/h2-9,11,13-14H,10,12H2,1H3,(H,28,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
QWGMQNBJRHUHEL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
408.15618111

> <PUBCHEM_MOLECULAR_FORMULA>
C23H19F3N4

> <PUBCHEM_MOLECULAR_WEIGHT>
408.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1CCNC2=NC=NC3=C2C=CC(=C3)C4=C(C=CC=N4)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1CCNC2=NC=NC3=C2C=CC(=C3)C4=C(C=CC=N4)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
50.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
408.15618111

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  14  8
10  20  8
11  12  8
11  13  8
11  17  8
13  16  8
14  21  8
15  16  8
15  18  8
17  18  8
19  22  8
20  24  8
21  25  8
22  27  8
24  25  8
27  29  8
29  30  8
5  12  8
5  26  8
6  13  8
6  26  8
7  19  8
7  30  8

$$$$