72201047
  -OEChem-05112400362D

 40 38  0     0  0  0  0  0  0999 V2000
    3.5000    0.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.5000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.5622    2.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.6340    4.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6340    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.3660    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6962    2.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.8301    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340    3.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0000    1.6340    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0000    3.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340   -4.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3660   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -3.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6306    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8335    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3862   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2331    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0062    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4272    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9030   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0970   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0970   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  2  0  0  0  0
  6 20  1  0  0  0  0
  7 22  1  0  0  0  0
  8 25  2  0  0  0  0
 12 17  1  0  0  0  0
 13 17  2  0  0  0  0
 14 21  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 15 21  1  0  0  0  0
 16 26  1  0  0  0  0
 17 28  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 22  1  0  0  0  0
 19 25  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  2  0  0  0  0
 27 28  2  0  0  0  0
 27 38  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
 30 39  1  0  0  0  0
 31 40  1  0  0  0  0
M  CHG  8   3   1   4   1   5   1   7  -1   9  -1  10  -1  12  -1  17   1
M  END
> <PUBCHEM_COMPOUND_CID>
72201047

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
632

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzvDIEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgIMACAADA6hniIz9pIYURCrQy5y54SCgCklZyAomCE1btqKJnbB19OEMUhm4BPYySf+UAMOgABAAAQAABAAAIAACAAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
trisodium;[2-(2-chloro-5-nitro-phenyl)azo-4-formyl-6-methyl-5-oxido-3-pyridyl]methyl phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
trisodium;[2-(2-chloro-5-nitrophenyl)azo-4-formyl-6-methyl-5-oxido-3-pyridinyl]methyl phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
trisodium;[2-[(2-chloro-5-nitrophenyl)diazenyl]-4-formyl-6-methyl-5-oxidopyridin-3-yl]methyl phosphate

> <PUBCHEM_IUPAC_NAME>
trisodium;[2-[(2-chloro-5-nitrophenyl)diazenyl]-4-formyl-6-methyl-5-oxidopyridin-3-yl]methyl phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
trisodium;[2-[(2-chloranyl-5-nitro-phenyl)diazenyl]-4-methanoyl-6-methyl-5-oxidanidyl-pyridin-3-yl]methyl phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
trisodium;[2-(2-chloro-5-nitro-phenyl)azo-4-formyl-6-methyl-5-oxido-3-pyridyl]methyl phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H12ClN4O8P.3Na/c1-7-13(21)9(5-20)10(6-27-28(24,25)26)14(16-7)18-17-12-4-8(19(22)23)2-3-11(12)15;;;/h2-5,21H,6H2,1H3,(H2,24,25,26);;;/q;3*+1/p-3

> <PUBCHEM_IUPAC_INCHIKEY>
KZJOKAMKTYVFCP-UHFFFAOYSA-K

> <PUBCHEM_EXACT_MASS>
495.9539608

> <PUBCHEM_MOLECULAR_FORMULA>
C14H9ClN4Na3O8P

> <PUBCHEM_MOLECULAR_WEIGHT>
496.64

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=C(C(=N1)N=NC2=C(C=CC(=C2)[N+](=O)[O-])Cl)COP(=O)([O-])[O-])C=O)[O-].[Na+].[Na+].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=C(C(=N1)N=NC2=C(C=CC(=C2)[N+](=O)[O-])Cl)COP(=O)([O-])[O-])C=O)[O-].[Na+].[Na+].[Na+]

> <PUBCHEM_CACTVS_TPSA>
196

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
495.9539608

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
4

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  21  8
14  23  8
18  19  8
18  21  8
19  22  8
22  23  8
26  27  8
26  29  8
27  28  8
28  30  8
29  31  8
30  31  8

$$$$