5734
 OpenBabel05082101102D

 22 23  0  0  0  0  0  0  0  0999 V2000
    5.9674    0.9915    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.7747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7612    1.9700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1737    0.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.9700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9459    1.1977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    1.4049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    0.8726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.1600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1386    1.7870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3600    0.7362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  5  8  2  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5734

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
298

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgQUQAAADAyF3gCwhtAQAAKpA6RyQnDCAAAkIAAomCE2TNoIJrqAlZOAMYBmwBkIyceYyKCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1,2-benzoxazol-3-ylmethanesulfonamide

>  <PUBCHEM_IUPAC_CAS_NAME>
1,2-benzoxazol-3-ylmethanesulfonamide

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1,2-benzoxazol-3-ylmethanesulfonamide

>  <PUBCHEM_IUPAC_NAME>
1,2-benzoxazol-3-ylmethanesulfonamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,2-benzoxazol-3-ylmethanesulfonamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
indoxazen-3-ylmethanesulfonamide

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12)

>  <PUBCHEM_IUPAC_INCHIKEY>
UBQNRHZMVUUOMG-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.2

>  <PUBCHEM_EXACT_MASS>
212.025563

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H8N2O3S

>  <PUBCHEM_MOLECULAR_WEIGHT>
212.23

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=NO2)CS(=O)(=O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=NO2)CS(=O)(=O)N

>  <PUBCHEM_CACTVS_TPSA>
94.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
212.025563

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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
11  13  8
12  14  8
13  14  8
2  10  8
2  5  8
5  8  8
8  9  8
9  10  8
9  11  8

$$$$
