21003431
  -OEChem-05241320302D

 55 58  0     0  0  0  0  0  0999 V2000
    2.0000    3.9879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    4.3540    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    2.6219    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    1.4638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    3.5121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.4879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981   -2.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641    2.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    1.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    3.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981   -4.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1244    4.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.5705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.5705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.5947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.9044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5200   -1.5947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    0.8333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    4.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.1321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.5490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3041    1.4223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5343    2.2684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6882    2.4986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7443    4.5145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1220    5.1321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5044    4.5097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 29  1  0  0  0  0
  3 29  1  0  0  0  0
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  7 12  1  0  0  0  0
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  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
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  9 15  2  0  0  0  0
  9 22  1  0  0  0  0
 10 20  1  0  0  0  0
 10 22  2  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
21003431

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
606

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sYAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHwAAAAAADAzBnxYz9vcIFACgAyZiZACCiCkhIqAJmCA/7JiPbqLE+duVNCpuwBva6Cew0BMOIEABAgACUABAgAIEAASgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(trifluoromethyl)quinazoline

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

> <PUBCHEM_IUPAC_NAME>
6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(trifluoromethyl)quinazoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(trifluoromethyl)quinazoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazino]-2-(trifluoromethyl)quinazoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H23F3N4O3/c1-30-17-7-5-4-6-16(17)28-8-10-29(11-9-28)20-14-12-18(31-2)19(32-3)13-15(14)26-21(27-20)22(23,24)25/h4-7,12-13H,8-11H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
RQRJIFGGYDQZHH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
448.172225

> <PUBCHEM_MOLECULAR_FORMULA>
C22H23F3N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
448.43823

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1N2CCN(CC2)C3=NC(=NC4=CC(=C(C=C43)OC)OC)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1N2CCN(CC2)C3=NC(=NC4=CC(=C(C=C43)OC)OC)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
60

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
448.172225

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  20  8
10  22  8
15  17  8
16  18  8
16  19  8
17  20  8
17  21  8
18  23  8
19  25  8
20  24  8
21  26  8
23  28  8
24  27  8
25  28  8
26  27  8
9  15  8
9  22  8

$$$$