4806600
  -OEChem-06191305312D

 39 40  0     0  0  0  0  0  0999 V2000
    3.7320    0.1550    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.1550    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.1550    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  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 22  1  0  0  0  0
  5 21  1  0  0  0  0
  5 39  1  0  0  0  0
  6 21  2  0  0  0  0
  7 14  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 22  2  0  0  0  0
 18 33  1  0  0  0  0
 19 23  2  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 22 23  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4806600

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
533

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OQBAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHwQQSAAADAiB2AgyyYBAAgKIAiTSSHDCABAkAgAIiBkAbMgIJjKAlZGAcQBk0AEI2YeYyPCOwAACgAAWAACAAAUAACwAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(5-fluoro-2-methyl-phenyl)sulfamoyl]-4,5-dimethyl-benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(5-fluoro-2-methylphenyl)sulfamoyl]-4,5-dimethylbenzoic acid

> <PUBCHEM_IUPAC_NAME>
3-[(5-fluoro-2-methylphenyl)sulfamoyl]-4,5-dimethylbenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(5-fluoranyl-2-methyl-phenyl)sulfamoyl]-4,5-dimethyl-benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(5-fluoro-2-methyl-phenyl)sulfamoyl]-4,5-dimethyl-benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H16FNO4S/c1-9-4-5-13(17)8-14(9)18-23(21,22)15-7-12(16(19)20)6-10(2)11(15)3/h4-8,18H,1-3H3,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
NVSGFVIALRZQJA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
337.078407

> <PUBCHEM_MOLECULAR_FORMULA>
C16H16FNO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
337.365943

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)F)NS(=O)(=O)C2=CC(=CC(=C2C)C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)F)NS(=O)(=O)C2=CC(=CC(=C2C)C)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
91.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
337.078407

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
11  12  8
12  13  8
14  16  8
14  18  8
16  19  8
18  22  8
19  23  8
22  23  8
8  11  8
8  9  8
9  10  8

$$$$