5463993
  -OEChem-05231320502D

 28 30  0     0  0  0  0  0  0999 V2000
    8.9942    1.2741    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241   -0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169   -1.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    1.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659   -0.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 10  2  0  0  0  0
  3 15  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 25  1  0  0  0  0
 17 19  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5463993

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
522

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAEAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACxAAAAHgIQAAAADA6BmCAxwILAAACIAqVSUACCAAAlBwAIiAEAZsiIIDrB15GEIYhokQJIyecYiACOAABAIAACAAAAAIBAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2Z)-6-chloro-2-(6-oxocyclohexa-2,4-dien-1-ylidene)-1H-quinazolin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
(2Z)-6-chloro-2-(6-oxo-1-cyclohexa-2,4-dienylidene)-1H-quinazolin-4-one

> <PUBCHEM_IUPAC_NAME>
(2Z)-6-chloro-2-(6-oxocyclohexa-2,4-dien-1-ylidene)-1H-quinazolin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2Z)-6-chloranyl-2-(6-oxidanylidenecyclohexa-2,4-dien-1-ylidene)-1H-quinazolin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2Z)-6-chloro-2-(6-ketocyclohexa-2,4-dien-1-ylidene)-1H-quinazolin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H9ClN2O2/c15-8-5-6-11-10(7-8)14(19)17-13(16-11)9-3-1-2-4-12(9)18/h1-7,16H,(H,17,19)/b13-9-

> <PUBCHEM_IUPAC_INCHIKEY>
SKHNFASSIMGBBH-LCYFTJDESA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
272.035255

> <PUBCHEM_MOLECULAR_FORMULA>
C14H9ClN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
272.68646

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C2NC3=C(C=C(C=C3)Cl)C(=O)N2)C(=O)C=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C/C(=C/2\NC3=C(C=C(C=C3)Cl)C(=O)N2)/C(=O)C=C1

> <PUBCHEM_CACTVS_TPSA>
58.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
272.035255

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
27

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  8
12  14  8
13  14  8
6  11  8
6  8  8
8  12  8

$$$$