6102684
 Wcorina  10100417263D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 33 34  0     0  0  0  0  0  0999 V2000
   -0.1484    1.3970    0.0819 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1019   -0.0226    0.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100    2.2092    0.2150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4438    2.8893   -3.3103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0436    1.3646   -2.5069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9002    1.8797   -1.3124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2128    3.2187   -1.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3949    3.5788   -2.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2109    1.8225    1.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8365    5.8984   -1.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3602    4.2097   -1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6971    4.9309   -2.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730    5.5394   -1.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1603    0.9205    1.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0913    3.0562    2.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1645    7.3552   -2.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3104    2.5388   -2.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9939    1.2543    2.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9249    3.3900    3.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8778    2.4900    3.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1222    1.2270   -1.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5480    3.9386   -0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6041    5.2164   -2.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049    6.3058   -0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2510   -0.0449    1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3464    3.7591    1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7457    7.7181   -1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2406    7.9281   -2.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7446    7.4731   -3.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7361    0.5498    3.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8313    4.3537    3.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5293    2.7509    4.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0130    2.1716   -3.6201 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  6  1  0  0  0  0
  1  9  1  0  0  0  0
  4 17  1  0  0  0  0
  4 33  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 18  1  0  0  0  0
 14 25  1  0  0  0  0
 15 19  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6102684

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
437

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgQQSAAADAiB2AAyyYBAAgKIAiTSSHDCABAkAgAIiBkAbMgIJjqAlZGAcYBm0AEI2ceYyGCOCAACAAACAAAQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(benzenesulfonamido)-5-methyl-benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(benzenesulfonamido)-5-methylbenzoic acid

> <PUBCHEM_IUPAC_NAME>
2-(benzenesulfonamido)-5-methylbenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methyl-2-(phenylsulfonylamino)benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(benzenesulfonamido)-5-methyl-benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H13NO4S/c1-10-7-8-13(12(9-10)14(16)17)15-20(18,19)11-5-3-2-4-6-11/h2-9,15H,1H3,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
HXQLTRSIZRSFTR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
291.056529

> <PUBCHEM_MOLECULAR_FORMULA>
C14H13NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
291.32232

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)NS(=O)(=O)C2=CC=CC=C2)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)NS(=O)(=O)C2=CC=CC=C2)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
91.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
291.056529

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  13  8
11  13  8
14  18  8
15  19  8
18  20  8
19  20  8
7  11  8
7  8  8
8  12  8
9  14  8
9  15  8

$$$$