139207994
  -OEChem-04242409482D

 24 24  0     0  0  0  0  0  0999 V2000
    5.1350    2.9050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.9050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350    2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -3.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -2.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  5 13  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 21  1  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 17  1  0  0  0  0
 10 12  2  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
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  3  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
139207994

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
396

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMQBAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgQQAAQADADB2AQwAYLAAALIGiFSEHDCAAAkAAAIiJkIBMgIIDKAlRGEIQhghgCIiYcYiACOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(prop-2-ynylcarbamoyl)benzenesulfonyl fluoride

> <PUBCHEM_IUPAC_CAS_NAME>
4-[oxo-(prop-2-ynylamino)methyl]benzenesulfonyl fluoride

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(prop-2-ynylcarbamoyl)benzenesulfonyl fluoride

> <PUBCHEM_IUPAC_NAME>
4-(prop-2-ynylcarbamoyl)benzenesulfonyl fluoride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(prop-2-ynylcarbamoyl)benzenesulfonyl fluoride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(propargylcarbamoyl)benzenesulfonyl fluoride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H8FNO3S/c1-2-7-12-10(13)8-3-5-9(6-4-8)16(11,14)15/h1,3-6H,7H2,(H,12,13)

> <PUBCHEM_IUPAC_INCHIKEY>
IQVNNMXOWXIECE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
241.02089245

> <PUBCHEM_MOLECULAR_FORMULA>
C10H8FNO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
241.24

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

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

> <PUBCHEM_CACTVS_TPSA>
71.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
241.02089245

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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  12  8
7  10  8
7  9  8
8  11  8
8  12  8
9  11  8

$$$$
