70193026
  -OEChem-05112423262D

 40 42  0     0  0  0  0  0  0999 V2000
    5.6660   -3.0121    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.0121    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660   -3.0121    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    0.9638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    3.0121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.0121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.4879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.9879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.9879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    1.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    2.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    3.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -1.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    4.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    0.3333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    3.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -0.2021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -0.2021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -1.8221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.6321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.6079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    2.6779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    1.9986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    1.7684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    0.9223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    4.0097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    4.6321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    4.0145    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 15  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 21  1  0  0  0  0
  6 26  1  0  0  0  0
  7 11  2  0  0  0  0
  7 20  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  2  0  0  0  0
  9 20  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 18 21  1  0  0  0  0
 18 29  1  0  0  0  0
 19 22  2  0  0  0  0
 19 30  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 23 32  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70193026

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
468

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MYAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHwAQAAAADAyBnhIz1vZIFACgAyRiZACCiCkhIqAJmCA27JiNLqLE+duENCpuwBtK6Cew0PMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H14F3N3O3/c1-24-13-7-11-12(8-14(13)25-2)22-16(21)23-15(11)9-4-3-5-10(6-9)26-17(18,19)20/h3-8H,1-2H3,(H2,21,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
XPHSMYIEYZQTBU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <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)N)C3=CC(=CC=C3)OC(F)(F)F)OC

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

> <PUBCHEM_CACTVS_TPSA>
79.5

> <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  14  8
12  16  8
13  18  8
13  19  8
14  15  8
15  17  8
16  17  8
18  21  8
19  22  8
21  23  8
22  23  8
7  11  8
7  20  8
8  12  8
8  20  8

$$$$