13661
  -OEChem-05072419342D

 20 20  0     0  0  0  0  0  0999 V2000
    3.0000    1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.7320    3.0000    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  2  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
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  CHG  2   5   1   6  -1
M  END
> <PUBCHEM_COMPOUND_CID>
13661

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
305

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjMABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAQIQAAADACAWAAyAYAAAAKCAiBCAHBCABAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgAAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-diazo-4-methyl-benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-diazo-4-methylbenzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-diazo-4-methylbenzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
N-diazo-4-methylbenzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-diazo-4-methyl-benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-diazo-4-methyl-benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H7N3O2S/c1-6-2-4-7(5-3-6)13(11,12)10-9-8/h2-5H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
NDLIRBZKZSDGSO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
197.02589765

> <PUBCHEM_MOLECULAR_FORMULA>
C7H7N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
197.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N=[N+]=[N-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N=[N+]=[N-]

> <PUBCHEM_CACTVS_TPSA>
56.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
197.02589765

> <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>
1

> <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
4  5  1
7  10  8
7  9  8
8  11  8
8  12  8
9  11  8

$$$$