5344
 OpenBabel05082101102D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.3470    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7796    1.4403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.3470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.3470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4487    2.1834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.6530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9706    2.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487    3.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2274    3.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3554    3.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    1.6570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -0.8430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -0.8430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    3.9714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7667    3.9255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8126    3.0499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -2.4630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -2.4630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9218    3.7108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6076    4.5294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7890    4.2152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -3.9630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369   -3.9630    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  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  2  0  0  0  0
  7 17  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 13 16  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5344

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
374

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgQUQAAADAiB3gAyxZBQAAKpAyVyUnDCABAkIgAomDk0bNsIJjqA0dOANYBmkBgIyUcQAAAIAAQAAAAAAAAACAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-amino-N-(3,4-dimethylisoxazol-5-yl)benzenesulfonamide

>  <PUBCHEM_IUPAC_CAS_NAME>
4-amino-N-(3,4-dimethyl-5-isoxazolyl)benzenesulfonamide

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-amino-<I>N</I>-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide

>  <PUBCHEM_IUPAC_NAME>
4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-azanyl-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-amino-N-(3,4-dimethylisoxazol-5-yl)benzenesulfonamide

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
NHUHCSRWZMLRLA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1

>  <PUBCHEM_EXACT_MASS>
267.067762

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H13N3O3S

>  <PUBCHEM_MOLECULAR_WEIGHT>
267.31

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N

>  <PUBCHEM_CACTVS_TPSA>
107

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
267.067762

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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  11  8
12  15  8
13  16  8
15  17  8
16  17  8
2  6  8
2  9  8
6  11  8
8  12  8
8  13  8
9  10  8

$$$$
