70192479
  -OEChem-05092422562D

 39 41  0     0  0  0  0  0  0999 V2000
    7.9904   -1.5116    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9865   -2.5154    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9904   -1.5193    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -0.5087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -0.5193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.0362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -0.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    1.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1340    0.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9904   -1.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0019    1.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8660    0.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2598   -1.1287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848    2.1700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5982    1.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979   -0.3308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0043    2.1046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4041    1.2892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    2.5154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.1354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    2.5154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.4846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -1.4846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  4 16  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 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  2  0  0  0  0
  8 15  1  0  0  0  0
  8 18  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 18  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  2  0  0  0  0
 12 21  1  0  0  0  0
 13 16  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 16 17  2  0  0  0  0
 18 29  1  0  0  0  0
 19 22  1  0  0  0  0
 19 30  1  0  0  0  0
 20 23  1  0  0  0  0
 20 31  1  0  0  0  0
 22 23  2  0  0  0  0
 22 32  1  0  0  0  0
 23 33  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>
70192479

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
438

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MYAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHwAQAAAADAzBnhY/1vbIFACgAzRnZACCiCkxIqAJ2CA+7JiNLqLE+duENCpu0BtK6Cew0BMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
6,7-dimethoxy-<I>N</I>-[2-(trifluoromethyl)phenyl]quinazolin-2-amine

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6,7-dimethoxyquinazolin-2-yl)-[2-(trifluoromethyl)phenyl]amine

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

> <PUBCHEM_IUPAC_INCHIKEY>
PFWOFZDRNFAPTF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <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)NC3=CC=CC=C3C(F)(F)F)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C=NC(=N2)NC3=CC=CC=C3C(F)(F)F)OC

> <PUBCHEM_CACTVS_TPSA>
56.3

> <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>
10  14  8
11  12  8
11  19  8
12  20  8
13  16  8
14  17  8
16  17  8
19  22  8
20  23  8
22  23  8
7  10  8
7  15  8
8  15  8
8  18  8
9  10  8
9  13  8
9  18  8

$$$$