21894761
  -OEChem-08192221132D

 16 16  0     0  0  0  0  0  0999 V2000
    6.3301    1.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  4  7  2  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 16  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
21894761

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
159

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjMAAEAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHAIEAAAADALBGiQ/sJIYUAChAjJnZwCCgCkxBSAg2CAoRpqIIOLBk5HEIAhggALIyCYQAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-chloro-3-methyl-2-nitro-pyridine

> <PUBCHEM_IUPAC_CAS_NAME>
5-chloro-3-methyl-2-nitropyridine

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-chloro-3-methyl-2-nitropyridine

> <PUBCHEM_IUPAC_NAME>
5-chloro-3-methyl-2-nitropyridine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-chloranyl-3-methyl-2-nitro-pyridine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-chloro-3-methyl-2-nitro-pyridine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H5ClN2O2/c1-4-2-5(7)3-8-6(4)9(10)11/h2-3H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
JQKDQMHAQKONAB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
172.0039551

> <PUBCHEM_MOLECULAR_FORMULA>
C6H5ClN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
172.57

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CN=C1[N+](=O)[O-])Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CN=C1[N+](=O)[O-])Cl

> <PUBCHEM_CACTVS_TPSA>
58.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
172.0039551

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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
4  11  8
4  7  8
6  7  8
6  8  8
8  10  8

$$$$