5329
 OpenBabel05082101102D

 28 29  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
    5.4487    2.1834    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
    4.7796    1.4403    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
    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
    3.8660    1.8470    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
    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
    3.9706    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
    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
    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
    3.5098    3.2564    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 16  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5329

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
346

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgQUQAAACAyB0gAz9ZBQAAKpAKZyYnDCABAkIgAomDk2bNoIJCqAkZGAIIBikAgIyEcQAAAAAAQAAAAAAAAACAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)

>  <PUBCHEM_IUPAC_INCHIKEY>
JLKIGFTWXXRPMT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.9

>  <PUBCHEM_EXACT_MASS>
253.052112

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H11N3O3S

>  <PUBCHEM_MOLECULAR_WEIGHT>
253.28

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N

>  <PUBCHEM_CACTVS_TPSA>
107

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
253.052112

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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  14  8
11  15  8
12  13  8
12  14  8
15  16  8
2  16  8
2  6  8
6  11  8
8  10  8
8  9  8
9  13  8

$$$$
