7430
 OpenBabel05082101102D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.0000    1.0950    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0950    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4050    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9050    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
>  <PUBCHEM_COMPOUND_CID>
7430

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
173

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjMAAGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAIUAAAACAqBECAwwIBQQACBACRCQwCCAAAgBwAgiAAAZooIICKBk5GAIABggAAIyAcQAAAAAACAAAKAABAAAQAABQAAIAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,6-dichloro-4-nitro-aniline

>  <PUBCHEM_IUPAC_CAS_NAME>
2,6-dichloro-4-nitroaniline

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,6-dichloro-4-nitroaniline

>  <PUBCHEM_IUPAC_NAME>
2,6-dichloro-4-nitroaniline

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,6-bis(chloranyl)-4-nitro-aniline

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2,6-dichloro-4-nitro-phenyl)amine

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2

>  <PUBCHEM_IUPAC_INCHIKEY>
BIXZHMJUSMUDOQ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.9

>  <PUBCHEM_EXACT_MASS>
205.964983

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H4Cl2N2O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
207.01

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

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

>  <PUBCHEM_CACTVS_TPSA>
71.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
205.964983

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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  12  8
7  10  8
7  9  8
8  11  8
8  12  8
9  11  8

$$$$
