56460045
  -OEChem-05042411082D

 53 56  0     0  0  0  0  0  0999 V2000
   10.5942    3.1550    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    4.1550    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5942    3.1550    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -0.8208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.8692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4602    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4602    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -0.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -2.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    0.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0742   -1.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4728   -0.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976   -1.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947   -1.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9181    0.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5195    0.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1913    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9972    0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9972    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -0.1904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -3.4996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -4.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8611   -4.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    0.1768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    0.7991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    0.1815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -1.8344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -2.0646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -2.9106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  4 30  1  0  0  0  0
  5 29  1  0  0  0  0
  5 31  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  8 16  2  0  0  0  0
  8 20  1  0  0  0  0
  9 16  1  0  0  0  0
  9 22  2  0  0  0  0
 10 22  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 40  1  0  0  0  0
 18 23  1  0  0  0  0
 18 41  1  0  0  0  0
 19 24  1  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 23 24  2  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 28  1  0  0  0  0
 25 44  1  0  0  0  0
 26 29  1  0  0  0  0
 26 45  1  0  0  0  0
 28 29  2  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56460045

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
590

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sYAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHwAQAAAADAzBnhYz9vdIFACgAyZiZACCiCkhIqAJmCA+7JiNbqLE+duUNCpuwBvK6Cew0BMOIEABQgACQABAgAKEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6,7-dimethoxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
6,7-dimethoxy-2-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
6,7-dimethoxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
6,7-dimethoxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6,7-dimethoxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinazolin-4-amine

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22F3N5O2/c1-30-17-11-15-16(12-18(17)31-2)26-20(27-19(15)25)29-8-6-28(7-9-29)14-5-3-4-13(10-14)21(22,23)24/h3-5,10-12H,6-9H2,1-2H3,(H2,25,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
DPDYTORGTFXRPN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.2

> <PUBCHEM_EXACT_MASS>
433.17255945

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22F3N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
433.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C4=CC=CC(=C4)C(F)(F)F)N)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C4=CC=CC(=C4)C(F)(F)F)N)OC

> <PUBCHEM_CACTVS_TPSA>
76.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
433.17255945

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  17  8
15  18  8
17  19  8
18  23  8
19  24  8
20  21  8
20  25  8
21  22  8
21  26  8
23  24  8
25  28  8
26  29  8
28  29  8
8  16  8
8  20  8
9  16  8
9  22  8

$$$$