24810746
  -OEChem-04232412462D

 62 65  0     0  0  0  0  0  0999 V2000
    4.6660   -2.7500    0.0000 O   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
    8.9962    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.2500    0.0000 N   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
    8.1301    0.2500    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
    5.8981    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8981   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.7500    0.0000 C   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
    5.5321   -0.2500    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
    6.3981    1.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8981   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.7500    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
    6.3981   -1.7500    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
    3.8000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.7500    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
    2.9061   -1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.2500    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
    8.1301   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0521    2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4231    1.5146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4231    0.7175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3155   -0.8281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0058   -1.2266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6067    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316    2.7250    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
    6.9350    1.6720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081    2.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    2.2920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8981   -1.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5181   -0.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8981    0.0040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4822    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2422    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  4 19  1  0  0  0  0
  5 13  2  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 12  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 15  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 16  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 14 20  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 21  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 22 54  1  0  0  0  0
 23 28  1  0  0  0  0
 23 55  1  0  0  0  0
 24 29  2  0  0  0  0
 24 56  1  0  0  0  0
 25 27  1  0  0  0  0
 25 57  1  0  0  0  0
 26 27  2  0  0  0  0
 26 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 30  2  0  0  0  0
 28 60  1  0  0  0  0
 29 30  1  0  0  0  0
 29 61  1  0  0  0  0
 30 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24810746

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
615

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACBQAAAHgAAAAAADIjBmAQzwIMAAACoAidydACCAAElAgAJiAEoZMgIYDrA3ZGUIYhghADIyccYiACOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[1-ethyl-1-(4-ethylpiperazin-1-yl)propyl]-3-phenyl-quinazolin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-[3-(4-ethyl-1-piperazinyl)pentan-3-yl]-3-phenyl-4-quinazolinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[3-(4-ethylpiperazin-1-yl)pentan-3-yl]-3-phenylquinazolin-4-one

> <PUBCHEM_IUPAC_NAME>
2-[3-(4-ethylpiperazin-1-yl)pentan-3-yl]-3-phenylquinazolin-4-one

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[1-ethyl-1-(4-ethylpiperazino)propyl]-3-phenyl-quinazolin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H32N4O/c1-4-25(5-2,28-18-16-27(6-3)17-19-28)24-26-22-15-11-10-14-21(22)23(30)29(24)20-12-8-7-9-13-20/h7-15H,4-6,16-19H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
UTIXGKYUTPJBIT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
404.25761166

> <PUBCHEM_MOLECULAR_FORMULA>
C25H32N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
404.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(CC)(C1=NC2=CC=CC=C2C(=O)N1C3=CC=CC=C3)N4CCN(CC4)CC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(CC)(C1=NC2=CC=CC=C2C(=O)N1C3=CC=CC=C3)N4CCN(CC4)CC

> <PUBCHEM_CACTVS_TPSA>
39.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
404.25761166

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
17  21  8
18  21  8
18  22  8
19  23  8
19  24  8
21  25  8
22  26  8
23  28  8
24  29  8
25  27  8
26  27  8
28  30  8
29  30  8
4  13  8
4  17  8
5  13  8
5  18  8

$$$$