139207992
  -OEChem-04242409482D

 30 31  0     0  0  0  0  0  0999 V2000
    5.1350    2.1356    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    2.1356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350    2.1356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.1356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440    3.7234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    4.6744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260    3.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    4.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.9456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.6744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7363    3.5318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9994    5.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -3.9470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -3.2568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.6744    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  9  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  2  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 26  1  0  0  0  0
  8 16  2  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
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  3  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
139207992

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
497

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgQYQAAADADB2AQ1EYbIEALqGiFTNHDSABs0gIANyJkIBMiIKDKAlRGEIQhghgCIiYcYiACOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-prop-2-ynyl-4-(1,2,4-triazol-1-ylsulfonyl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-prop-2-ynyl-4-(1,2,4-triazol-1-ylsulfonyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-prop-2-ynyl-4-(1,2,4-triazol-1-ylsulfonyl)benzamide

> <PUBCHEM_IUPAC_NAME>
N-prop-2-ynyl-4-(1,2,4-triazol-1-ylsulfonyl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-prop-2-ynyl-4-(1,2,4-triazol-1-ylsulfonyl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-propargyl-4-(1,2,4-triazol-1-ylsulfonyl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H10N4O3S/c1-2-7-14-12(17)10-3-5-11(6-4-10)20(18,19)16-9-13-8-15-16/h1,3-6,8-9H,7H2,(H,14,17)

> <PUBCHEM_IUPAC_INCHIKEY>
ZBNCPAXYEUCPRL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.6

> <PUBCHEM_EXACT_MASS>
290.04736137

> <PUBCHEM_MOLECULAR_FORMULA>
C12H10N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
290.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCNC(=O)C1=CC=C(C=C1)S(=O)(=O)N2C=NC=N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCNC(=O)C1=CC=C(C=C1)S(=O)(=O)N2C=NC=N2

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
290.04736137

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  13  8
11  14  8
12  13  8
12  14  8
5  16  8
5  6  8
6  17  8
8  16  8
8  17  8
9  10  8
9  11  8

$$$$
