1118420
  -OEChem-06181317522D

 34 34  0     0  0  0  0  0  0999 V2000
    5.1350   -3.8100    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1900    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    0.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350    0.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    1.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    1.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    1.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    1.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    3.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    2.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    2.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    3.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 32  1  0  0  0  0
  6 14  1  0  0  0  0
  6 33  1  0  0  0  0
  7 20  1  0  0  0  0
  7 34  1  0  0  0  0
  8 20  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1118420

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
417

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOABAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgRASAABrADh2AYwCYIAAgKIAiDSCHBCABAkAAQIiBkICOgKNjKAFRCAcQAkwAGYm5eIyCCOAAEAgAAAgAAAAgEAAAEAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[bis(2-hydroxyethyl)sulfamoyl]-2-bromo-benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
5-[bis(2-hydroxyethyl)sulfamoyl]-2-bromobenzoic acid

> <PUBCHEM_IUPAC_NAME>
5-[bis(2-hydroxyethyl)sulfamoyl]-2-bromobenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[bis(2-hydroxyethyl)sulfamoyl]-2-bromanyl-benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[bis(2-hydroxyethyl)sulfamoyl]-2-bromo-benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H14BrNO6S/c12-10-2-1-8(7-9(10)11(16)17)20(18,19)13(3-5-14)4-6-15/h1-2,7,14-15H,3-6H2,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
BSZHUSKPHLWSBM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.1

> <PUBCHEM_EXACT_MASS>
366.97252

> <PUBCHEM_MOLECULAR_FORMULA>
C11H14BrNO6S

> <PUBCHEM_MOLECULAR_WEIGHT>
368.20096

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1S(=O)(=O)N(CCO)CCO)C(=O)O)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1S(=O)(=O)N(CCO)CCO)C(=O)O)Br

> <PUBCHEM_CACTVS_TPSA>
124

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
366.97252

> <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>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  15  8
12  16  8
15  17  8
16  18  8
17  19  8
18  19  8

$$$$