57825342
  -OEChem-04262404192D

 53 56  0     0  0  0  0  0  0999 V2000
    2.8680    0.2258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9181    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5195    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0742    1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4728    2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947    4.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976    4.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4728    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0742    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7781   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0181   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -0.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    2.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    2.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    1.2606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    1.0304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    0.1844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 25  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 20  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  2  0  0  0  0
  5 12  2  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  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 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
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 13 37  1  0  0  0  0
 13 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
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 23  2  0  0  0  0
 21 48  1  0  0  0  0
 22 24  2  0  0  0  0
 22 49  1  0  0  0  0
 23 24  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57825342

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
420

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx8AAAHgAAAAAADQzBnwYz9vcIFACgAyZiZACCiCkhIqAJmCA+bJiMbqLE+duUNChswBPI6CewwBAOAEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-cyclohexyl-6-methoxy-4-(4-methylpiperazin-1-yl)quinazoline

> <PUBCHEM_IUPAC_CAS_NAME>
2-cyclohexyl-6-methoxy-4-(4-methyl-1-piperazinyl)quinazoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-cyclohexyl-6-methoxy-4-(4-methylpiperazin-1-yl)quinazoline

> <PUBCHEM_IUPAC_NAME>
2-cyclohexyl-6-methoxy-4-(4-methylpiperazin-1-yl)quinazoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-cyclohexyl-6-methoxy-4-(4-methylpiperazin-1-yl)quinazoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-cyclohexyl-6-methoxy-4-(4-methylpiperazino)quinazoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H28N4O/c1-23-10-12-24(13-11-23)20-17-14-16(25-2)8-9-18(17)21-19(22-20)15-6-4-3-5-7-15/h8-9,14-15H,3-7,10-13H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
JXAGOEIZFCPKRL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
340.22631153

> <PUBCHEM_MOLECULAR_FORMULA>
C20H28N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
340.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCN(CC1)C2=NC(=NC3=C2C=C(C=C3)OC)C4CCCCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCN(CC1)C2=NC(=NC3=C2C=C(C=C3)OC)C4CCCCC4

> <PUBCHEM_CACTVS_TPSA>
41.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
340.22631153

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
15  18  8
18  19  8
18  21  8
19  22  8
21  23  8
22  24  8
23  24  8
4  12  8
4  15  8
5  12  8
5  19  8

$$$$