56771710
  -OEChem-05072404592D

 37 39  0     0  0  0  0  0  0999 V2000
    4.6660   -1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.2146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.3929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.2729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4182   -2.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0382   -1.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  2  0  0  0  0
 12 17  1  0  0  0  0
 12 27  1  0  0  0  0
 13 18  2  0  0  0  0
 13 28  1  0  0  0  0
 14 19  1  0  0  0  0
 14 29  1  0  0  0  0
 15 20  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 21  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56771710

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
402

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACxQAAAHgAQAAAADAjBmAQzwIPAAACIAiVSUACCAAAlAgAIiAEIZMiIIDrA1ZGEIYholyLIyecYiMCOQAAAAAACAACAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[2-(p-tolyl)ethyl]-1H-quinazoline-2,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
3-[2-(4-methylphenyl)ethyl]-1H-quinazoline-2,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[2-(4-methylphenyl)ethyl]-1<I>H</I>-quinazoline-2,4-dione

> <PUBCHEM_IUPAC_NAME>
3-[2-(4-methylphenyl)ethyl]-1H-quinazoline-2,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[2-(4-methylphenyl)ethyl]-1H-quinazoline-2,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[2-(p-tolyl)ethyl]-1H-quinazoline-2,4-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16N2O2/c1-12-6-8-13(9-7-12)10-11-19-16(20)14-4-2-3-5-15(14)18-17(19)21/h2-9H,10-11H2,1H3,(H,18,21)

> <PUBCHEM_IUPAC_INCHIKEY>
XORQPXXEEMLZFB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
280.121177757

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
280.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)CCN2C(=O)C3=CC=CC=C3NC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)CCN2C(=O)C3=CC=CC=C3NC2=O

> <PUBCHEM_CACTVS_TPSA>
49.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
280.121177757

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  15  8
12  17  8
13  18  8
14  19  8
15  20  8
16  17  8
16  18  8
19  20  8
3  11  8
3  9  8
4  10  8
4  11  8
7  12  8
7  13  8
8  10  8
8  14  8
8  9  8

$$$$