6534751
  -OEChem-05032420492D

 36 37  0     0  0  0  0  0  0999 V2000
    4.5981   -3.4050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -3.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -3.4050    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
    2.0000   -0.9050    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4050    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4050    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
    3.7320   -0.9050    0.0000 C   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
    5.4641   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -4.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.7150    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 11  1  0  0  0  0
  1 12  1  0  0  0  0
  4 20  1  0  0  0  0
  4 36  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
  7 24  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 28  1  0  0  0  0
  9 19  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  2  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 33  1  0  0  0  0
 22 24  1  0  0  0  0
 22 34  1  0  0  0  0
 23 24  1  0  0  0  0
 23 35  1  0  0  0  0
M  CHG  2   5  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
6534751

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
716

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuABAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgQcSAAADAzB0AQwwYByQgKJAqRWQ3DCBBAgIgI4qJgAdMoIZCKAkZGAYARg0IAI2YcQAAAAAAQAACAAACAACAAAQAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[2-[(E)-(2-hydroxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)methyl]hydrazino]-3-nitro-benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[(E)-(2-hydroxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]hydrazo]-3-nitrobenzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[2-[(<I>E</I>)-(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]hydrazinyl]-3-nitrobenzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
4-[2-[(E)-(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]hydrazinyl]-3-nitrobenzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-nitro-4-[2-[(E)-(2-oxidanyl-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)methyl]hydrazinyl]benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[N'-[(E)-(2-hydroxy-4-keto-cyclohexa-2,5-dien-1-ylidene)methyl]hydrazino]-3-nitro-benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H12N4O6S/c14-24(22,23)10-3-4-11(12(6-10)17(20)21)16-15-7-8-1-2-9(18)5-13(8)19/h1-7,15-16,19H,(H2,14,22,23)/b8-7+

> <PUBCHEM_IUPAC_INCHIKEY>
PRRDTWZJXFOXKS-BQYQJAHWSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
352.04775529

> <PUBCHEM_MOLECULAR_FORMULA>
C13H12N4O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
352.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1S(=O)(=O)N)[N+](=O)[O-])NNC=C2C=CC(=O)C=C2O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1S(=O)(=O)N)[N+](=O)[O-])NN/C=C/2\C=CC(=O)C=C2O

> <PUBCHEM_CACTVS_TPSA>
176

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
352.04775529

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
12  15  8
12  16  8
13  14  8
13  17  8
14  15  8
16  17  8

$$$$