6093163
  -OEChem-05102410462D

 46 47  0     0  0  0  0  0  0999 V2000
    6.3301    2.2985    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.2985    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7985    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    3.1645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.7985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    1.4325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2942    1.4325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2942    3.1645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    1.7985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.7985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.9185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.3215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.4885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.1909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.8811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.6085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -3.7015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.3215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -3.7015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5201    3.7015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.4885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.1085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    2.3355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 19  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  2  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4 28  1  0  0  0  0
  5 43  1  0  0  0  0
  6 44  1  0  0  0  0
 11 30  2  0  0  0  0
 12 32  2  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 38  1  0  0  0  0
 17 26  2  0  0  0  0
 18 26  1  0  0  0  0
 18 29  2  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 21 25  1  0  0  0  0
 22 33  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  2  0  0  0  0
 24 34  1  0  0  0  0
 25 35  1  0  0  0  0
 27 30  1  0  0  0  0
 27 32  1  0  0  0  0
 28 36  1  0  0  0  0
 28 37  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 39  1  0  0  0  0
 31 40  1  0  0  0  0
 31 41  1  0  0  0  0
 32 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6093163

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1140

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzPAJgAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgQYCCAADAyh0AIzwYJiAZKoQ65y5PDSBEAgAgAYiB0wZNgIJDKIkZGAMABimAAIyQcYAAAAAAQAAEAAAQAACAAAgAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(2E)-2-[4-formyl-6-methyl-5-oxo-3-(phosphonooxymethyl)-2-pyridylidene]hydrazino]benzene-1,3-disulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(2E)-2-[4-formyl-6-methyl-5-oxo-3-(phosphonooxymethyl)-2-pyridinylidene]hydrazinyl]benzene-1,3-disulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(2<I>E</I>)-2-[4-formyl-6-methyl-5-oxo-3-(phosphonooxymethyl)pyridin-2-ylidene]hydrazinyl]benzene-1,3-disulfonic acid

> <PUBCHEM_IUPAC_NAME>
4-[(2E)-2-[4-formyl-6-methyl-5-oxo-3-(phosphonooxymethyl)pyridin-2-ylidene]hydrazinyl]benzene-1,3-disulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(2E)-2-[4-methanoyl-6-methyl-5-oxidanylidene-3-(phosphonooxymethyl)pyridin-2-ylidene]hydrazinyl]benzene-1,3-disulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(N'E)-N'-[4-formyl-5-keto-6-methyl-3-(phosphonooxymethyl)-2-pyridylidene]hydrazino]benzene-1,3-disulfonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H14N3O12PS2/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)/b17-14+

> <PUBCHEM_IUPAC_INCHIKEY>
DNHPNPMMYMXEBP-SAPNQHFASA-N

> <PUBCHEM_XLOGP3_AA>
-2.7

> <PUBCHEM_EXACT_MASS>
510.97565224

> <PUBCHEM_MOLECULAR_FORMULA>
C14H14N3O12PS2

> <PUBCHEM_MOLECULAR_WEIGHT>
511.4

> <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

> <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

> <PUBCHEM_CACTVS_TPSA>
263

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
510.97565224

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
19  20  8
19  22  8
20  24  8
21  22  8
21  25  8
24  25  8

$$$$