6102684
  -OEChem-10101305032D

 33 34  0     0  0  0  0  0  0999 V2000
    6.0010    1.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    2.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    0.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150   -3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550   -3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4400    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  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

$$$$