70192797
  -OEChem-04242421402D

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   10.7185   -2.3384    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3511   -2.6991    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9904   -1.3317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -0.3250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -0.3355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.2199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    1.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -0.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1340    1.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0019    1.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8660    1.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8544   -1.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848    2.3537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2598   -0.9450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5982    1.4837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979   -0.1471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0043    2.2883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4041    1.4729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    2.6991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.3191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    2.6991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.3009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -1.3009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  4 14  1  0  0  0  0
  4 24  1  0  0  0  0
  5 15  1  0  0  0  0
  5 25  1  0  0  0  0
  6 19  1  0  0  0  0
  6 26  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 30  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  2  0  0  0  0
  9 16  1  0  0  0  0
  9 18  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 13  2  0  0  0  0
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 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
70192797

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
455

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MYAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHwAQAAAADAzBnhY/1vbIFACgAzRnZACCiCkxIqAJ2CA/7JiPLqLE+duFNCpu0Bta6Cew0BMOIEABAgACUABAgAIEAASgAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H14F3N3O3/c1-24-14-7-10-9-21-16(23-12(10)8-15(14)25-2)22-11-5-3-4-6-13(11)26-17(18,19)20/h3-9H,1-2H3,(H,21,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
MTEOMQWPAWHSPT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
365.09872580

> <PUBCHEM_MOLECULAR_FORMULA>
C17H14F3N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
365.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C=NC(=N2)NC3=CC=CC=C3OC(F)(F)F)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C=NC(=N2)NC3=CC=CC=C3OC(F)(F)F)OC

> <PUBCHEM_CACTVS_TPSA>
65.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
365.09872580

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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
10  18  8
11  13  8
12  14  8
13  15  8
14  15  8
17  19  8
17  20  8
19  21  8
20  22  8
21  23  8
22  23  8
8  11  8
8  16  8
9  16  8
9  18  8

$$$$