56695878
  -OEChem-05092406332D

 67 71  0     0  0  0  0  0  0999 V2000
    8.6301   -3.4510    0.0000 F   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
    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
    8.1301    3.6830    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
    8.1301    4.6830    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
    8.9962    5.1830    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
    7.2641    3.1830    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    0.1830    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
    7.2641   -0.8170    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
    5.5320    2.1830    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
    6.3981   -2.3170    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
    4.6381    3.7177    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
    3.7320    2.1622    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
    3.7320    3.2038    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
    5.5320   -3.8170    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
    8.1301   -4.3170    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
    2.8718    4.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    3.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976    2.7081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947    2.7081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5195    4.5754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0742    3.1004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4728    3.7907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947    5.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976    5.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4728    4.5754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0742    5.2656    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
    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
    7.4762   -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
    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
    4.6453    1.0284    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
    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
    4.9951   -4.1270    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
    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 34  1  0  0  0  0
  2 34  1  0  0  0  0
  3 34  1  0  0  0  0
  4 28  1  0  0  0  0
  4 35  1  0  0  0  0
  5 30  1  0  0  0  0
  5 36  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 24  1  0  0  0  0
  8 16  1  0  0  0  0
  8 19  2  0  0  0  0
  9 16  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 37  1  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 15  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 15  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
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 15 47  1  0  0  0  0
 17 20  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 21  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
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 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
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 26 57  1  0  0  0  0
 27 31  2  0  0  0  0
 27 58  1  0  0  0  0
 28 30  2  0  0  0  0
 29 32  1  0  0  0  0
 29 59  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 33  2  0  0  0  0
 32 60  1  0  0  0  0
 33 61  1  0  0  0  0
 35 62  1  0  0  0  0
 35 63  1  0  0  0  0
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 36 66  1  0  0  0  0
 36 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56695878

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
699

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sYAAAAAAAAAAAAAAAAAAAAAAAAA8eMECAAAAAACx9AAAHwAAAAAADQzBnxYz9vcIFACgAyZiZACCiCkhIqAJmCA+7JiNbqLE+duUNCpuwBvK6Cew0BMOIEABQgACQABAgAKEAASAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H31F3N4O2/c1-35-23-16-21-22(17-24(23)36-2)31-25(18-7-4-3-5-8-18)32-26(21)34-13-11-33(12-14-34)20-10-6-9-19(15-20)27(28,29)30/h6,9-10,15-18H,3-5,7-8,11-14H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
WIQAGTGAKMSOPH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.6

> <PUBCHEM_EXACT_MASS>
500.23991073

> <PUBCHEM_MOLECULAR_FORMULA>
C27H31F3N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
500.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)C3CCCCC3)N4CCN(CC4)C5=CC=CC(=C5)C(F)(F)F)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)C3CCCCC3)N4CCN(CC4)C5=CC=CC(=C5)C(F)(F)F)OC

> <PUBCHEM_CACTVS_TPSA>
50.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
500.23991073

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
19  22  8
22  23  8
22  25  8
23  26  8
24  27  8
24  29  8
25  28  8
26  30  8
27  31  8
28  30  8
29  32  8
31  33  8
32  33  8
8  16  8
8  19  8
9  16  8
9  23  8

$$$$