15991573
  -OEChem-05231317242D

 48 51  0     0  0  0  0  0  0999 V2000
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    3.3660   -1.4381    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2862    1.4626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923   -0.0929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0564    1.4521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9282   -2.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0622   -1.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5263    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2862   -0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923    0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.1921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.6921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1233    1.2379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -1.8821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503   -2.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.3821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301   -1.1921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981   -1.1921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.2379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5945    1.1442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0540    2.0721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 31  1  0  0  0  0
  3 31  1  0  0  0  0
  4 22  2  0  0  0  0
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  5 23  1  0  0  0  0
  5 41  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
15991573

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
630

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oYAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx9AAAHwAQAAAADAjBnhQ/0PbIEACoAzV3dACCgCk1AqAJ2CE4ZNiIKLLA3dGEJQholALIyacYiMCOyAACQAASAACQAASAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(2-aminoquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2-amino-6-quinazolinyl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

> <PUBCHEM_IUPAC_NAME>
3-(2-aminoquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(2-azanylquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2-aminoquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H17F3N4O/c1-13-5-6-15(21(31)29-18-4-2-3-17(11-18)23(24,25)26)10-19(13)14-7-8-20-16(9-14)12-28-22(27)30-20/h2-12H,1H3,(H,29,31)(H2,27,28,30)

> <PUBCHEM_IUPAC_INCHIKEY>
YEIASMOUYNOXGA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
422.135446

> <PUBCHEM_MOLECULAR_FORMULA>
C23H17F3N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
422.40249

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)C(=O)NC2=CC=CC(=C2)C(F)(F)F)C3=CC4=CN=C(N=C4C=C3)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)C(=O)NC2=CC=CC(=C2)C(F)(F)F)C3=CC4=CN=C(N=C4C=C3)N

> <PUBCHEM_CACTVS_TPSA>
80.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
422.135446

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
33

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
10  17  8
11  16  8
12  13  8
13  18  8
14  15  8
15  19  8
15  24  8
16  18  8
17  21  8
19  21  8
23  25  8
23  27  8
25  26  8
26  28  8
27  29  8
28  29  8
6  19  8
6  30  8
7  24  8
7  30  8
9  11  8
9  12  8

$$$$