5359476
  -OEChem-04192419492D

 42 44  0     0  0  0  0  0  0999 V2000
    3.7320    2.9050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    6.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.9050    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 24  2  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  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 34  1  0  0  0  0
  9 18  2  0  0  0  0
 10 17  1  0  0  0  0
 10 26  2  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 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 36  1  0  0  0  0
 21 24  1  0  0  0  0
 21 28  1  0  0  0  0
 22 25  2  0  0  0  0
 22 37  1  0  0  0  0
 23 27  2  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 25 39  1  0  0  0  0
 26 27  1  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5359476

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
804

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7uABAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAAABwAAAHgQYSAAADAzB0gQ9+ZJqEgKoA7b3bHDShDkxAiAY2Dk4ZNiIJPbIkZGEcAhkuALI2acQAAAAAAQAAAAAAAAACAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3Z)-6-oxo-3-[[4-(2-pyridylsulfamoyl)phenyl]hydrazono]cyclohexa-1,4-diene-1-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(3Z)-6-oxo-3-[[4-(2-pyridinylsulfamoyl)phenyl]hydrazinylidene]-1-cyclohexa-1,4-dienecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>Z</I>)-6-oxo-3-[[4-(pyridin-2-ylsulfamoyl)phenyl]hydrazinylidene]cyclohexa-1,4-diene-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(3Z)-6-oxo-3-[[4-(pyridin-2-ylsulfamoyl)phenyl]hydrazinylidene]cyclohexa-1,4-diene-1-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3Z)-6-oxidanylidene-3-[[4-(pyridin-2-ylsulfamoyl)phenyl]hydrazinylidene]cyclohexa-1,4-diene-1-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3Z)-6-keto-3-[[4-(2-pyridylsulfamoyl)phenyl]hydrazono]cyclohexa-1,4-diene-1-carboxylic 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/h1-11,20H,(H,19,22)(H,24,25)/b21-13-

> <PUBCHEM_IUPAC_INCHIKEY>
OQANPHBRHBJGNZ-BKUYFWCQSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <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)NN=C3C=CC(=O)C(=C3)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N/N=C\3/C=CC(=O)C(=C3)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
146

> <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>
1

> <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>
10  17  8
10  26  8
11  12  8
11  13  8
12  15  8
13  16  8
14  15  8
14  16  8
17  19  8
19  23  8
23  27  8
26  27  8

$$$$