57825342
  -OEChem-05231317382D

 53 56  0     0  0  0  0  0  0999 V2000
    8.9942    0.2258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    4.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    4.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169   -0.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    2.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    2.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1701    0.1844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4003    1.0304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5542    1.2606    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
 13 17  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  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 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  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>
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>
340.226312

> <PUBCHEM_MOLECULAR_FORMULA>
C20H28N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
340.46252

> <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>
340.226312

> <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

$$$$