60417275
  -OEChem-05092417072D

 47 50  0     1  0  0  0  0  0999 V2000
    4.6660    2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.1900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3981    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0241   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0241   -2.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9301   -0.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9301   -1.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101    0.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087    1.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741    2.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9541    3.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421    3.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221    2.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.9646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.1429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0169    0.4646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0169   -2.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4659   -0.3571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4659   -2.0229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 16  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 31  1  0  0  0  0
  5 16  1  0  0  0  0
  5 20  1  0  0  0  0
  5 41  1  0  0  0  0
  6  9  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 30  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  2  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 17 20  1  0  0  0  0
 17 23  2  0  0  0  0
 18 21  1  0  0  0  0
 18 39  1  0  0  0  0
 19 22  1  0  0  0  0
 19 40  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  2  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 24 26  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  2  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60417275

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
600

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACxQAAAHgAQAAAADQjBmAQzwIPAAACIAiVSUACCAAAlAgAIiIEIZMiIIDrA1ZGEIYholwLIyecYiACOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-isobutyl-2-(2-oxo-1H-quinolin-3-yl)-1,2-dihydroquinazolin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2-methylpropyl)-2-(2-oxo-1H-quinolin-3-yl)-1,2-dihydroquinazolin-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(2-methylpropyl)-2-(2-oxo-1<I>H</I>-quinolin-3-yl)-1,2-dihydroquinazolin-4-one

> <PUBCHEM_IUPAC_NAME>
3-(2-methylpropyl)-2-(2-oxo-1H-quinolin-3-yl)-1,2-dihydroquinazolin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(2-methylpropyl)-2-(2-oxidanylidene-1H-quinolin-3-yl)-1,2-dihydroquinazolin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-isobutyl-2-(2-keto-1H-quinolin-3-yl)-1,2-dihydroquinazolin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H21N3O2/c1-13(2)12-24-19(22-18-10-6-4-8-15(18)21(24)26)16-11-14-7-3-5-9-17(14)23-20(16)25/h3-11,13,19,22H,12H2,1-2H3,(H,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
FGWSJOSFQVYRAK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
347.16337692

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
347.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CN1C(NC2=CC=CC=C2C1=O)C3=CC4=CC=CC=C4NC3=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CN1C(NC2=CC=CC=C2C1=O)C3=CC4=CC=CC=C4NC3=O

> <PUBCHEM_CACTVS_TPSA>
61.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
347.16337692

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
11  12  8
11  18  8
12  19  8
15  17  8
17  20  8
17  23  8
18  21  8
19  22  8
20  24  8
21  22  8
23  25  8
24  26  8
25  26  8
5  16  8
5  20  8
6  9  3
9  15  8
9  16  8

$$$$