56771691
  -OEChem-05032419552D

 37 39  0     0  0  0  0  0  0999 V2000
    4.6660   -1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996   -1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966   -1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2607    1.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4637    1.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.4646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.6429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.0229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4182    0.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0382    1.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 24  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 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  2  0  0  0  0
  9 18  2  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 21  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  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>
56771691

> <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-[(4-ethylphenyl)methyl]-1H-quinazoline-2,4-dione

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(4-ethylbenzyl)-1H-quinazoline-2,4-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16N2O2/c1-2-12-7-9-13(10-8-12)11-19-16(20)14-5-3-4-6-15(14)18-17(19)21/h3-10H,2,11H2,1H3,(H,18,21)

> <PUBCHEM_IUPAC_INCHIKEY>
XZNGZQHSMAHWRU-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>
CCC1=CC=C(C=C1)CN2C(=O)C3=CC=CC=C3NC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC=C(C=C1)CN2C(=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>
11  14  8
11  15  8
12  14  8
13  15  8
17  19  8
18  20  8
19  20  8
3  10  8
3  8  8
4  10  8
4  9  8
6  12  8
6  13  8
7  17  8
7  8  8
7  9  8
9  18  8

$$$$