161915
  -OEChem-05191318002D

 22 22  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
    3.8660    2.5000    0.0000 N   0  3  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
    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
    3.0000    2.0000    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   -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
    4.7320    3.0000    0.0000 C   0  5  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
    2.7880    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    1.8923    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  5  1  0  0  0  0
  1  8  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  3  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7 11  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  CHG  2   4   1  13  -1
M  END
> <PUBCHEM_COMPOUND_CID>
161915

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
298

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAQAAAAADACAWASyAYIAAAqQAiBCAHBKAABgCBAIiBgAAIgIICKgERCAIAAggAAIiAcAgAAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(isocyanomethylsulfonyl)-4-methyl-benzene

> <PUBCHEM_IUPAC_CAS_NAME>
1-(isocyanomethylsulfonyl)-4-methylbenzene

> <PUBCHEM_IUPAC_NAME>
1-(isocyanomethylsulfonyl)-4-methylbenzene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(isocyanomethylsulfonyl)-4-methyl-benzene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(isocyanomethylsulfonyl)-4-methyl-benzene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H9NO2S/c1-8-3-5-9(6-4-8)13(11,12)7-10-2/h3-6H,7H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
CFOAUYCPAUGDFF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
195.0354

> <PUBCHEM_MOLECULAR_FORMULA>
C9H9NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
195.23826

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

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

> <PUBCHEM_CACTVS_TPSA>
46.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
195.0354

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
5  6  8
5  7  8
6  10  8
7  11  8
9  10  8
9  11  8

$$$$