68684992
  -OEChem-05042411102D

 21 20  0     0  0  0  0  0  0999 V2000
    2.5981    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.9335    6.3100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8660    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6401    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0201    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0611    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9335    6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 21  1  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
68684992

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
183

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMAAEAgAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAA0AAAADAiDGAAywIBQQACBAiRCQwCCAAAgAgAgiAAAdIoIYCKAkZGAIABggIAIyAcQgAAOAAAAQAACACAAAACAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-iodo-2-methyl-6-nitro-aniline;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
4-iodo-2-methyl-6-nitroaniline;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-iodo-2-methyl-6-nitroaniline;hydrochloride

> <PUBCHEM_IUPAC_NAME>
4-iodo-2-methyl-6-nitroaniline;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-iodanyl-2-methyl-6-nitro-aniline;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-iodo-2-methyl-6-nitro-phenyl)amine;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H7IN2O2.ClH/c1-4-2-5(8)3-6(7(4)9)10(11)12;/h2-3H,9H2,1H3;1H

> <PUBCHEM_IUPAC_INCHIKEY>
HPCJGSMOMJBXNX-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
313.93190

> <PUBCHEM_MOLECULAR_FORMULA>
C7H8ClIN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
314.51

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CC(=C1N)[N+](=O)[O-])I.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC(=C1N)[N+](=O)[O-])I.Cl

> <PUBCHEM_CACTVS_TPSA>
71.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
313.93190

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$