5339
  -OEChem-09272320452D

 42 44  0     0  0  0  0  0  0999 V2000
    9.4651   -1.8100    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9651   -2.6760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9651   -0.9440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    4.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -3.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -5.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.3100    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  7  1  0  0  0  0
  1 11  1  0  0  0  0
  4 22  1  0  0  0  0
  4 41  1  0  0  0  0
  5 28  1  0  0  0  0
  5 42  1  0  0  0  0
  6 28  2  0  0  0  0
  7 17  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 26  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  2  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 18 21  2  0  0  0  0
 18 23  1  0  0  0  0
 19 25  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 28  1  0  0  0  0
 21 35  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 27  2  0  0  0  0
 25 38  1  0  0  0  0
 26 27  1  0  0  0  0
 26 39  1  0  0  0  0
 27 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5339

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
657

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7uABAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgQYSAAADAzB2gQ9/5JIEgKqAjb3bHDCgDk1IiAI2Dk+bNiIJ/bClZOEcUhl8BPI2ae8yCCOAEQAQAAIAAAAiACAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxy-5-[4-(2-pyridylsulfamoyl)phenyl]azo-benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxy-5-[4-(2-pyridinylsulfamoyl)phenyl]azobenzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid

> <PUBCHEM_IUPAC_NAME>
2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-oxidanyl-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxy-5-[4-(2-pyridylsulfamoyl)phenyl]azo-benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
NCEXYHBECQHGNR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-0.7

> <PUBCHEM_EXACT_MASS>
398.06849073

> <PUBCHEM_MOLECULAR_FORMULA>
C18H14N4O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
398.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N=NC3=CC(=C(C=C3)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N=NC3=CC(=C(C=C3)O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
150

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
398.06849073

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
11  12  8
11  13  8
12  15  8
13  16  8
14  15  8
14  16  8
17  19  8
18  21  8
18  23  8
19  25  8
20  21  8
20  22  8
22  24  8
23  24  8
25  27  8
26  27  8
9  17  8
9  26  8

$$$$