21003408
  -OEChem-04182419182D

 51 54  0     0  0  0  0  0  0999 V2000
    7.6301    4.3540    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.9879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6301    2.6219    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    1.4638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    3.5121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.4879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.5121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.9879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.4879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    1.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    2.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -3.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    1.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    3.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -4.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    4.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.5705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -0.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -0.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    0.5705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -0.9044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -1.5947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -1.5947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -0.9044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -2.7021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -2.7021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    0.8333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    4.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -4.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -4.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -5.1321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    2.4986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    2.2684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    1.4223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    4.5097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    5.1321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    4.5145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 28  1  0  0  0  0
  3 28  1  0  0  0  0
  4 23  1  0  0  0  0
  4 29  1  0  0  0  0
  5 24  1  0  0  0  0
  5 30  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 14  2  0  0  0  0
  8 21  1  0  0  0  0
  9 17  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  2  0  0  0  0
 18 25  1  0  0  0  0
 18 39  1  0  0  0  0
 19 26  2  0  0  0  0
 19 40  1  0  0  0  0
 20 23  1  0  0  0  0
 20 41  1  0  0  0  0
 21 28  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  2  0  0  0  0
 25 27  2  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21003408

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
553

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sYAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHwAAAAAADAzBnxYz9vcIFACgAyZiZACCiCkhIqAJmCA+7JiNbqLE+duUNCpuwBvK6Cew0BMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6,7-dimethoxy-4-(4-phenylpiperazin-1-yl)-2-(trifluoromethyl)quinazoline

> <PUBCHEM_IUPAC_CAS_NAME>
6,7-dimethoxy-4-(4-phenyl-1-piperazinyl)-2-(trifluoromethyl)quinazoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
6,7-dimethoxy-4-(4-phenylpiperazin-1-yl)-2-(trifluoromethyl)quinazoline

> <PUBCHEM_IUPAC_NAME>
6,7-dimethoxy-4-(4-phenylpiperazin-1-yl)-2-(trifluoromethyl)quinazoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6,7-dimethoxy-4-(4-phenylpiperazin-1-yl)-2-(trifluoromethyl)quinazoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6,7-dimethoxy-4-(4-phenylpiperazino)-2-(trifluoromethyl)quinazoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H21F3N4O2/c1-29-17-12-15-16(13-18(17)30-2)25-20(21(22,23)24)26-19(15)28-10-8-27(9-11-28)14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZYROLUBQFPNXNY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
418.16166041

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21F3N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
418.4

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

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

> <PUBCHEM_CACTVS_TPSA>
50.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.16166041

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
14  16  8
15  18  8
15  19  8
16  17  8
16  20  8
17  22  8
18  25  8
19  26  8
20  23  8
22  24  8
23  24  8
25  27  8
26  27  8
8  14  8
8  21  8
9  17  8
9  21  8

$$$$