6532796
  -OEChem-05122406122D

 46 43  0     0  0  0  0  0  0999 V2000
    6.3301    2.1340    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.1340    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6340    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.8660    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   11.5263    2.1340    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1340    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.2320    2.5000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    3.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    1.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.6340    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.2942    1.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2942    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6340    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7320    1.6340    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7320    1.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.3240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.0263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.7166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -3.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -3.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  2  0  0  0  0
  1 23  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  2  0  0  0  0
  2 15  2  0  0  0  0
  2 26  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  2  0  0  0  0
  8 32  1  0  0  0  0
 12 34  2  0  0  0  0
 16 36  2  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 20 42  1  0  0  0  0
 21 28  2  0  0  0  0
 22 28  1  0  0  0  0
 22 33  2  0  0  0  0
 23 24  2  0  0  0  0
 23 27  1  0  0  0  0
 24 29  1  0  0  0  0
 25 28  1  0  0  0  0
 25 30  2  0  0  0  0
 25 32  1  0  0  0  0
 26 27  2  0  0  0  0
 26 31  1  0  0  0  0
 27 37  1  0  0  0  0
 29 31  2  0  0  0  0
 29 38  1  0  0  0  0
 30 34  1  0  0  0  0
 30 36  1  0  0  0  0
 31 39  1  0  0  0  0
 32 40  1  0  0  0  0
 32 41  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 43  1  0  0  0  0
 35 44  1  0  0  0  0
 35 45  1  0  0  0  0
 36 46  1  0  0  0  0
M  CHG  8   4   1   5   1   6   1   7   1   9  -1  13  -1  17  -1  18  -1
M  END
> <PUBCHEM_COMPOUND_CID>
6532796

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1100

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzPDJgAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgQYACAADAyh0AIzwYJiARKoQ65y5PDSBEAgAgAYiB0wZNgIJDKIkZGAMABimAAIyQcYAAAAAAQAAEAAAQAACAAAgAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tetrasodium;4-[(2E)-2-[4-formyl-6-methyl-5-oxo-3-(phosphonatooxymethyl)-2-pyridylidene]hydrazino]benzene-1,3-disulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
tetrasodium;4-[(2E)-2-[4-formyl-6-methyl-5-oxo-3-(phosphonatooxymethyl)-2-pyridinylidene]hydrazinyl]benzene-1,3-disulfonate

> <PUBCHEM_IUPAC_NAME_MARKUP>
tetrasodium;4-[(2<I>E</I>)-2-[4-formyl-6-methyl-5-oxo-3-(phosphonatooxymethyl)pyridin-2-ylidene]hydrazinyl]benzene-1,3-disulfonate

> <PUBCHEM_IUPAC_NAME>
tetrasodium;4-[(2E)-2-[4-formyl-6-methyl-5-oxo-3-(phosphonatooxymethyl)pyridin-2-ylidene]hydrazinyl]benzene-1,3-disulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tetrasodium;4-[(2E)-2-[4-methanoyl-6-methyl-5-oxidanylidene-3-(phosphonatooxymethyl)pyridin-2-ylidene]hydrazinyl]benzene-1,3-disulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
tetrasodium;4-[(N'E)-N'-[4-formyl-5-keto-6-methyl-3-(phosphatomethyl)-2-pyridylidene]hydrazino]benzene-1,3-disulfonate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H14N3O12PS2.4Na/c1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-3-2-8(31(23,24)25)4-12(11)32(26,27)28;;;;/h2-5,16H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28);;;;/q;4*+1/p-4/b17-14+;;;;

> <PUBCHEM_IUPAC_INCHIKEY>
ZNPHTQDEBMCNDG-ISDYKLSPSA-J

> <PUBCHEM_EXACT_MASS>
598.90342924

> <PUBCHEM_MOLECULAR_FORMULA>
C14H10N3Na4O12PS2

> <PUBCHEM_MOLECULAR_WEIGHT>
599.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC(=NNC2=C(C=C(C=C2)S(=O)(=O)[O-])S(=O)(=O)[O-])C(=C(C1=O)C=O)COP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=N/C(=N/NC2=C(C=C(C=C2)S(=O)(=O)[O-])S(=O)(=O)[O-])/C(=C(C1=O)C=O)COP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]

> <PUBCHEM_CACTVS_TPSA>
275

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
598.90342924

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
5

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  24  8
23  27  8
24  29  8
26  27  8
26  31  8
29  31  8

$$$$