1474461
  -OEChem-04252420592D

 27 28  0     0  0  0  0  0  0999 V2000
    2.0000    2.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    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
    5.4641   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 17  2  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  1  0  0  0  0
 13 16  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 17 24  1  0  0  0  0
 18 20  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  2  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1474461

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
479

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzMAAGAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgIIAAAADALBmCYwCIIABACoAjHzGACSAAAkBQAaiAEICthIJjKBNxjIMQAkygEIrYeIyCCOAAAAAAABAAAAAAAAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4,5-dichloro-6-oxo-pyridazin-1-yl)methyl 2-chlorobenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-chlorobenzoic acid (4,5-dichloro-6-oxo-1-pyridazinyl)methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4,5-dichloro-6-oxopyridazin-1-yl)methyl 2-chlorobenzoate

> <PUBCHEM_IUPAC_NAME>
(4,5-dichloro-6-oxopyridazin-1-yl)methyl 2-chlorobenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4,5-bis(chloranyl)-6-oxidanylidene-pyridazin-1-yl]methyl 2-chloranylbenzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chlorobenzoic acid (4,5-dichloro-6-keto-pyridazin-1-yl)methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H7Cl3N2O3/c13-8-4-2-1-3-7(8)12(19)20-6-17-11(18)10(15)9(14)5-16-17/h1-5H,6H2

> <PUBCHEM_IUPAC_INCHIKEY>
XUUFIOHTEHAJQL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
331.952225

> <PUBCHEM_MOLECULAR_FORMULA>
C12H7Cl3N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
333.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C(=O)OCN2C(=O)C(=C(C=N2)Cl)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)C(=O)OCN2C(=O)C(=C(C=N2)Cl)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
59

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
331.952225

> <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
11  13  8
13  16  8
14  18  8
15  19  8
16  17  8
18  20  8
19  20  8
7  11  8
7  8  8
8  17  8

$$$$