57825423
  -OEChem-05122403012D

 55 58  0     0  0  0  0  0  0999 V2000
    5.5320   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    0.4758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    2.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9181    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5195    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0742    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4728    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4728    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0742    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -0.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    3.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    2.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9541   -4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741   -3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    1.5106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    1.2804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    0.4344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 24  1  0  0  0  0
  2 27  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 21  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  2  0  0  0  0
  6 13  2  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 14 17  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 19  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 26  1  0  0  0  0
 22 24  2  0  0  0  0
 22 47  1  0  0  0  0
 23 25  2  0  0  0  0
 23 48  1  0  0  0  0
 24 25  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57825423

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
502

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx8AAAHgAAAAAADQzBnwYz9vcIFACoAydydACCiCkhIqAJmCA+bJiMbqLE+duUNChsxhPI6CewwBAOAEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-(2-cyclohexyl-6-methoxy-quinazolin-4-yl)piperazin-1-yl]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-(2-cyclohexyl-6-methoxy-4-quinazolinyl)-1-piperazinyl]ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[4-(2-cyclohexyl-6-methoxyquinazolin-4-yl)piperazin-1-yl]ethanone

> <PUBCHEM_IUPAC_NAME>
1-[4-(2-cyclohexyl-6-methoxyquinazolin-4-yl)piperazin-1-yl]ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-(2-cyclohexyl-6-methoxy-quinazolin-4-yl)piperazin-1-yl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-(2-cyclohexyl-6-methoxy-quinazolin-4-yl)piperazino]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H28N4O2/c1-15(26)24-10-12-25(13-11-24)21-18-14-17(27-2)8-9-19(18)22-20(23-21)16-6-4-3-5-7-16/h8-9,14,16H,3-7,10-13H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
RWIDJKMICFPFRF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
368.22122615

> <PUBCHEM_MOLECULAR_FORMULA>
C21H28N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
368.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)N1CCN(CC1)C2=NC(=NC3=C2C=C(C=C3)OC)C4CCCCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N1CCN(CC1)C2=NC(=NC3=C2C=C(C=C3)OC)C4CCCCC4

> <PUBCHEM_CACTVS_TPSA>
58.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
368.22122615

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
16  19  8
19  20  8
19  22  8
20  23  8
22  24  8
23  25  8
24  25  8
5  13  8
5  16  8
6  13  8
6  20  8

$$$$