164946934
  -OEChem-04282407582D

 24 24  0     1  0  0  0  0  0999 V2000
    3.0000    1.6550    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.6550    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.0000    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    3.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240    2.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.9650    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  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  3  0  0  0  0
 13 15  3  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
164946934

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
407

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAQAQAAADACBWAQyAYIAAALAGiBCAHhCABAgAAAIiBgIAIgIICKAERCAIAAggAAIiAcAgAAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N,4-diethynyl-N-methyl-benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
N,4-diethynyl-N-methylbenzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>,4-diethynyl-<I>N</I>-methylbenzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
N,4-diethynyl-N-methylbenzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N,4-diethynyl-N-methyl-benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N,4-diethynyl-N-methyl-benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H9NO2S/c1-4-10-6-8-11(9-7-10)15(13,14)12(3)5-2/h1-2,6-9H,3H3

> <PUBCHEM_IUPAC_INCHIKEY>
XAIUFEFEURININ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
219.03539970

> <PUBCHEM_MOLECULAR_FORMULA>
C11H9NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
219.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C#C)S(=O)(=O)C1=CC=C(C=C1)C#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C#C)S(=O)(=O)C1=CC=C(C=C1)C#C

> <PUBCHEM_CACTVS_TPSA>
45.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
219.03539970

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

$$$$
