24988800
  -OEChem-04252404212D

 56 59  0     0  0  0  0  0  0999 V2000
    4.6660   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -3.7500    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
    8.1301   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2607   -1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4637   -1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3856   -3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7841   -3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3388   -2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9403   -1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4637   -4.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2607   -4.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2842   -4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9042   -3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860    2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747    2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8841    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6441    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 20  1  0  0  0  0
  5 15  2  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 16  1  0  0  0  0
 12 40  1  0  0  0  0
 13 17  2  0  0  0  0
 13 41  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 22  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  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
 26 28  1  0  0  0  0
 26 54  1  0  0  0  0
 27 28  2  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24988800

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
561

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACBQAAAHgAAAAAADAjBmAQzwIMAAACoAidydACCAAElAgAJiAE4ZMgIYDrA3ZGUIYhghADIyccYiACOAACAAAACAAAAAQAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-butyl-3-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-butyl-3-[4-(4-methyl-1-piperazinyl)phenyl]-4-quinazolinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-butyl-3-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-4-one

> <PUBCHEM_IUPAC_NAME>
2-butyl-3-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-butyl-3-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-butyl-3-[4-(4-methylpiperazino)phenyl]quinazolin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H28N4O/c1-3-4-9-22-24-21-8-6-5-7-20(21)23(28)27(22)19-12-10-18(11-13-19)26-16-14-25(2)15-17-26/h5-8,10-13H,3-4,9,14-17H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
IBALELDZMUXPCX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
376.22631153

> <PUBCHEM_MOLECULAR_FORMULA>
C23H28N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
376.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC1=NC2=CC=CC=C2C(=O)N1C3=CC=C(C=C3)N4CCN(CC4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC1=NC2=CC=CC=C2C(=O)N1C3=CC=C(C=C3)N4CCN(CC4)C

> <PUBCHEM_CACTVS_TPSA>
39.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.22631153

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  12  8
10  13  8
12  16  8
13  17  8
14  16  8
14  17  8
20  21  8
21  23  8
21  24  8
23  26  8
24  27  8
26  28  8
27  28  8
4  15  8
4  20  8
5  15  8
5  23  8

$$$$