68862166
  -OEChem-05042411162D

 61 65  0     0  0  0  0  0  0999 V2000
   10.7282    5.1830    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -4.8170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6301   -5.1830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6301   -3.4510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    1.6589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    3.7072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.6830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.3170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.6830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    1.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -3.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    3.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -4.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    5.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    4.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    4.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.7656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215    0.0754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747    0.0754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    0.7656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -0.7093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -1.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -1.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -0.7093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -2.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -2.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    1.0284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -4.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    4.3376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    4.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.5630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    5.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    3.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    2.6936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    2.4634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    1.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    4.7048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    5.3271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    4.7096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0  0  0  0
  2 30  1  0  0  0  0
  3 30  1  0  0  0  0
  4 30  1  0  0  0  0
  5 26  1  0  0  0  0
  5 35  1  0  0  0  0
  6 28  1  0  0  0  0
  6 37  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  9 15  2  0  0  0  0
  9 23  1  0  0  0  0
 10 20  1  0  0  0  0
 10 23  2  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 18 46  1  0  0  0  0
 19 24  1  0  0  0  0
 19 47  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 21 48  1  0  0  0  0
 22 27  1  0  0  0  0
 22 30  1  0  0  0  0
 23 29  1  0  0  0  0
 24 27  2  0  0  0  0
 24 49  1  0  0  0  0
 25 28  1  0  0  0  0
 25 50  1  0  0  0  0
 26 28  2  0  0  0  0
 27 51  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 52  1  0  0  0  0
 32 34  2  0  0  0  0
 32 53  1  0  0  0  0
 33 36  2  0  0  0  0
 33 54  1  0  0  0  0
 34 36  1  0  0  0  0
 34 55  1  0  0  0  0
 35 56  1  0  0  0  0
 35 57  1  0  0  0  0
 35 58  1  0  0  0  0
 37 59  1  0  0  0  0
 37 60  1  0  0  0  0
 37 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68862166

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
733

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sYAAEAAAAAAAAAAAAAAAAAAAAAA8eMECAAAAAACx9AAAHwBAAAABrAzBnxYz9vcIFACgAyZiZACCiCkhIqQJmCA+7LiNbqLE+duUNCpuwBvK6jew0BMOIkABQgACQABEgAKEAASAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-bromophenyl)-6,7-dimethoxy-4-[4-[3-(trifluoromethyl)phenyl]piperazino]quinazoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H24BrF3N4O2/c1-36-23-15-21-22(16-24(23)37-2)32-25(17-6-8-19(28)9-7-17)33-26(21)35-12-10-34(11-13-35)20-5-3-4-18(14-20)27(29,30)31/h3-9,14-16H,10-13H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
RQOPCQNRUSDCIB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.8

> <PUBCHEM_EXACT_MASS>
572.10347

> <PUBCHEM_MOLECULAR_FORMULA>
C27H24BrF3N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
573.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC=C(C=C3)Br)N4CCN(CC4)C5=CC=CC(=C5)C(F)(F)F)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC=C(C=C3)Br)N4CCN(CC4)C5=CC=CC(=C5)C(F)(F)F)OC

> <PUBCHEM_CACTVS_TPSA>
50.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
572.10347

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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  23  8
15  17  8
16  18  8
16  19  8
17  20  8
17  21  8
18  22  8
19  24  8
20  25  8
21  26  8
22  27  8
24  27  8
25  28  8
26  28  8
29  31  8
29  32  8
31  33  8
32  34  8
33  36  8
34  36  8
9  15  8
9  23  8

$$$$