4085011
  -OEChem-05052416442D

 28 30  0     0  0  0  0  0  0999 V2000
    5.5321   -2.0600    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.0600    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.8000   -0.0600    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
    4.6660   -0.5600    0.0000 C   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
    5.5321    0.9400    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
    6.3981   -1.5600    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
    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
    7.2641   -2.0600    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
    8.1301   -1.5600    0.0000 C   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
    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
    7.2641    0.5600    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
    7.2641   -2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3  9  2  0  0  0  0
  4 11  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  1  0  0  0  0
 13 23  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  2  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 20  2  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4085011

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
418

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAGAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACxQAAAHgIQAAAADAqBmCAxwIPAAACIAiVSUACCAAAlBwAIiAEAZsiIIDrB15HEIYholSLIyecYiACOAABAAACCABAAAIAAAQQAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(2,4-dichlorophenyl)-1H-quinazoline-2,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2,4-dichlorophenyl)-1H-quinazoline-2,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(2,4-dichlorophenyl)-1<I>H</I>-quinazoline-2,4-dione

> <PUBCHEM_IUPAC_NAME>
3-(2,4-dichlorophenyl)-1H-quinazoline-2,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(2,4-dichlorophenyl)-1H-quinazoline-2,4-dione

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H8Cl2N2O2/c15-8-5-6-12(10(16)7-8)18-13(19)9-3-1-2-4-11(9)17-14(18)20/h1-7H,(H,17,20)

> <PUBCHEM_IUPAC_INCHIKEY>
KKNRTLHADHUMRY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
305.9962829

> <PUBCHEM_MOLECULAR_FORMULA>
C14H8Cl2N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
307.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=O)N(C(=O)N2)C3=C(C=C(C=C3)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=O)N(C(=O)N2)C3=C(C=C(C=C3)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
49.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
305.9962829

> <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  14  8
10  15  8
12  16  8
13  17  8
14  18  8
15  19  8
16  17  8
18  20  8
19  20  8
5  11  8
5  9  8
6  11  8
6  8  8
7  12  8
7  8  8
7  9  8
8  13  8

$$$$