8330
 OpenBabel05082101102D

 14 14  0  0  0  0  0  0  0  0999 V2000
    5.4641    0.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 N   0  3  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
    4.5981   -0.2500    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
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    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
    3.7320   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  CHG  2   5  -1   7   1
M  END
>  <PUBCHEM_COMPOUND_CID>
8330

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
195

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBiMAAHAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAIEAAAACAqBECAwwIAQQACBACRCQwCCAAAgBQAgikAARooIICKBkpGAIABggAAIyAcQAAAAAAAQAAKAABQAACAABQAAKAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1,2,4,5-tetrachloro-3-nitro-benzene

>  <PUBCHEM_IUPAC_CAS_NAME>
1,2,4,5-tetrachloro-3-nitrobenzene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1,2,4,5-tetrachloro-3-nitrobenzene

>  <PUBCHEM_IUPAC_NAME>
1,2,4,5-tetrachloro-3-nitrobenzene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,2,4,5-tetrakis(chloranyl)-3-nitro-benzene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,2,4,5-tetrachloro-3-nitro-benzene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6HCl4NO2/c7-2-1-3(8)5(10)6(4(2)9)11(12)13/h1H

>  <PUBCHEM_IUPAC_INCHIKEY>
XQTLDIFVVHJORV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.9

>  <PUBCHEM_EXACT_MASS>
260.873189

>  <PUBCHEM_MOLECULAR_FORMULA>
C6HCl4NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
260.9

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C(=C(C(=C1Cl)Cl)[N+](=O)[O-])Cl)Cl

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C(=C(C(=C1Cl)Cl)[N+](=O)[O-])Cl)Cl

>  <PUBCHEM_CACTVS_TPSA>
45.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
258.876139

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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  11  8
11  13  8
12  13  8
8  10  8
8  9  8
9  12  8

$$$$
