69929487
  -OEChem-04252402422D

 40 42  0     0  0  0  0  0  0999 V2000
    8.1224   -1.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -0.2744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.2811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9884    0.2497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1224    1.7498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -1.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7243    0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -0.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4564    0.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3624   -0.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4564    1.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2564    0.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2564    1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3624    1.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1224   -0.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9884    1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8544   -0.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8544    1.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8104   -1.8562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2063   -1.1644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1210    0.6987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3240    0.6957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353   -2.2542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1324   -2.2511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6459    0.3007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -0.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -1.2487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.0965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -2.3201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3696   -0.9049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9206    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3696    2.4044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5444   -0.7872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3914   -0.5603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1645    0.2867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1645    1.2128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3914    2.0598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5444    2.2867    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 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 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  2  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  2  0  0  0  0
 13 33  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 34  1  0  0  0  0
 18 20  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69929487

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
414

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzoAAAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBAAAAHgAAAAAADAjBmAQzwIMAAACoAidydACCAAElAgAJiAEYZMgIYDrA3ZGUIYhghgDIyccciACOAACAQAACAAAAAQCAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3-dimethyl-6-(4-methylpiperazin-1-yl)quinazolin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2,3-dimethyl-6-(4-methyl-1-piperazinyl)-4-quinazolinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,3-dimethyl-6-(4-methylpiperazin-1-yl)quinazolin-4-one

> <PUBCHEM_IUPAC_NAME>
2,3-dimethyl-6-(4-methylpiperazin-1-yl)quinazolin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3-dimethyl-6-(4-methylpiperazin-1-yl)quinazolin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,3-dimethyl-6-(4-methylpiperazino)quinazolin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H20N4O/c1-11-16-14-5-4-12(10-13(14)15(20)18(11)3)19-8-6-17(2)7-9-19/h4-5,10H,6-9H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZTLUYZRYWKERDS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.8

> <PUBCHEM_EXACT_MASS>
272.16371127

> <PUBCHEM_MOLECULAR_FORMULA>
C15H20N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
272.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC2=C(C=C(C=C2)N3CCN(CC3)C)C(=O)N1C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC2=C(C=C(C=C2)N3CCN(CC3)C)C(=O)N1C

> <PUBCHEM_CACTVS_TPSA>
39.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
272.16371127

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  14  8
13  16  8
14  15  8
14  17  8
15  16  8
4  17  8
4  18  8
5  15  8
5  18  8

$$$$