63338
  -OEChem-05142408522D

 33 35  0     0  0  0  0  0  0999 V2000
    5.5321   -2.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0181    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7781    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 12 17  1  0  0  0  0
 12 24  1  0  0  0  0
 13 18  1  0  0  0  0
 13 28  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63338

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
430

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IAAGAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgIAAAAADAqBmCAzwIMAAACoAidydACCAAElBwAJiAEwZsgIIDrB35HEIYhghADIyccYiACOAAAAAACCABAAAAAAAQQAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(2,6-dichlorophenyl)-2-ethyl-quinazolin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2,6-dichlorophenyl)-2-ethyl-4-quinazolinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(2,6-dichlorophenyl)-2-ethylquinazolin-4-one

> <PUBCHEM_IUPAC_NAME>
3-(2,6-dichlorophenyl)-2-ethylquinazolin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[2,6-bis(chloranyl)phenyl]-2-ethyl-quinazolin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2,6-dichlorophenyl)-2-ethyl-quinazolin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H12Cl2N2O/c1-2-14-19-13-9-4-3-6-10(13)16(21)20(14)15-11(17)7-5-8-12(15)18/h3-9H,2H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
SONHVLIDLXLSOL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
318.0326684

> <PUBCHEM_MOLECULAR_FORMULA>
C16H12Cl2N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
319.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=NC2=CC=CC=C2C(=O)N1C3=C(C=CC=C3Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=NC2=CC=CC=C2C(=O)N1C3=C(C=CC=C3Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
32.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.0326684

> <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
10  16  8
11  13  8
12  17  8
13  18  8
15  19  8
16  20  8
17  18  8
19  21  8
20  21  8
4  6  8
4  8  8
5  11  8
5  6  8
7  11  8
7  12  8
7  8  8

$$$$