70193040
  -OEChem-05132420502D

 39 41  0     0  0  0  0  0  0999 V2000
    4.1660   -1.7130    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.0791    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1660   -3.4451    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    0.3968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    2.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.9209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.4209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.4209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    1.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    2.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -1.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -2.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    3.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -0.2337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    3.0756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -0.7691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -0.7691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.1991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -2.3891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.0409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    2.1109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    1.4316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    1.2014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    0.3553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    3.4427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    4.0651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    3.4475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 14  1  0  0  0  0
  4 24  1  0  0  0  0
  5 17  1  0  0  0  0
  5 25  1  0  0  0  0
  6 10  2  0  0  0  0
  6 20  1  0  0  0  0
  7 12  1  0  0  0  0
  7 20  2  0  0  0  0
  8 20  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 11 16  2  0  0  0  0
 11 19  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 18 21  2  0  0  0  0
 18 23  1  0  0  0  0
 19 22  2  0  0  0  0
 19 29  1  0  0  0  0
 21 22  1  0  0  0  0
 21 30  1  0  0  0  0
 22 31  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70193040

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
451

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MYAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHwAQAAAADAyBnhIz1vZIFACgAyRiZACCiCkhIqAJmCA27JiNLqLE+duENCpuwBtK6Cew0PMOIEADAgACQABAgAYEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6,7-dimethoxy-4-[3-(trifluoromethyl)phenyl]quinazolin-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
6,7-dimethoxy-4-[3-(trifluoromethyl)phenyl]-2-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
6,7-dimethoxy-4-[3-(trifluoromethyl)phenyl]quinazolin-2-amine

> <PUBCHEM_IUPAC_NAME>
6,7-dimethoxy-4-[3-(trifluoromethyl)phenyl]quinazolin-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6,7-dimethoxy-4-[3-(trifluoromethyl)phenyl]quinazolin-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[6,7-dimethoxy-4-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H14F3N3O2/c1-24-13-7-11-12(8-14(13)25-2)22-16(21)23-15(11)9-4-3-5-10(6-9)17(18,19)20/h3-8H,1-2H3,(H2,21,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
GGYPAPKSNCLTLU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
349.10381118

> <PUBCHEM_MOLECULAR_FORMULA>
C17H14F3N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
349.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N)C3=CC(=CC=C3)C(F)(F)F)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N)C3=CC(=CC=C3)C(F)(F)F)OC

> <PUBCHEM_CACTVS_TPSA>
70.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
349.10381118

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
11  16  8
11  19  8
12  15  8
13  14  8
14  17  8
15  17  8
16  18  8
18  21  8
19  22  8
21  22  8
6  10  8
6  20  8
7  12  8
7  20  8
9  10  8
9  12  8
9  13  8

$$$$