3128197
  -OEChem-04182415062D

 20 21  0     0  0  0  0  0  0999 V2000
    4.5981   -2.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.4103    0.5547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -1.0547    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
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    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
    2.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
3128197

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
261

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjsAAEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHAIUAAAACAqBFiQywLLQQAChASRiQwCCAAQhFwAgmKAodpoIYKLB0tGUJAhgkIBIyAcQAAAAAADAAAYAADAAAYAADAAAYAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-chloro-N-methyl-4-nitro-2,1,3-benzoxadiazol-5-amine

> <PUBCHEM_IUPAC_CAS_NAME>
7-chloro-N-methyl-4-nitro-2,1,3-benzoxadiazol-5-amine

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-chloro-<I>N</I>-methyl-4-nitro-2,1,3-benzoxadiazol-5-amine

> <PUBCHEM_IUPAC_NAME>
7-chloro-N-methyl-4-nitro-2,1,3-benzoxadiazol-5-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-chloranyl-N-methyl-4-nitro-2,1,3-benzoxadiazol-5-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(7-chloro-4-nitro-benzofurazan-5-yl)-methyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H5ClN4O3/c1-9-4-2-3(8)5-6(11-15-10-5)7(4)12(13)14/h2,9H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
BPSVRTPLRKLEPP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
228.0050177

> <PUBCHEM_MOLECULAR_FORMULA>
C7H5ClN4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
228.59

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNC1=C(C2=NON=C2C(=C1)Cl)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNC1=C(C2=NON=C2C(=C1)Cl)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
96.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
228.0050177

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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  12  8
12  14  8
13  14  8
2  7  8
2  8  8
7  11  8
8  12  8
9  10  8
9  13  8

$$$$