56771692
  -OEChem-05072408372D

 40 42  0     0  0  0  0  0  0999 V2000
    4.6660   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3252    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4182   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0382    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4822    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2422    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 16  2  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 36  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  2  0  0  0  0
 15 20  2  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56771692

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
427

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACxQAAAHgAQAAAADQjBmAQzwIPAAACIAiVSUACCAAAlAgAIiAEIZMiIIDrA1ZGEIYholyLIyecYiMCOwAAAAAACAACAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18N2O2/c1-12(2)14-9-7-13(8-10-14)11-20-17(21)15-5-3-4-6-16(15)19-18(20)22/h3-10,12H,11H2,1-2H3,(H,19,22)

> <PUBCHEM_IUPAC_INCHIKEY>
CFECJDLCQHQHTP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
294.136827821

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
294.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=CC=C(C=C1)CN2C(=O)C3=CC=CC=C3NC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=CC=C(C=C1)CN2C(=O)C3=CC=CC=C3NC2=O

> <PUBCHEM_CACTVS_TPSA>
49.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
294.136827821

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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
13  14  8
13  15  8
13  19  8
15  20  8
19  21  8
20  22  8
21  22  8
3  14  8
3  16  8
4  15  8
4  16  8
7  10  8
7  9  8
8  11  8
8  12  8
9  11  8

$$$$