164825
  -OEChem-05142403572D

 43 42  0     1  0  0  0  0  0999 V2000
    8.0158   -4.3942    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    5.0852    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8818   -5.8942    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.0000    5.7897    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   10.6858    2.6581    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.2557   -0.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0981    1.8491    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.6968    2.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0158   -5.3942    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.0158   -4.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0158   -4.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    5.8942    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7733    4.4974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3913    5.6730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0158   -0.3942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8248    0.1936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9280    1.9536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9334    1.8491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5158    1.1446    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2067    0.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0158   -1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5158    1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1497   -1.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8818   -1.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0158   -3.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1497   -2.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8818   -2.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1035    1.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457    2.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    4.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511    2.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7524    3.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    3.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    4.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9034    1.0476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6128   -1.5842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4187   -1.5842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6128   -3.2042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4187   -3.2042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0990    1.9872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3690    3.6365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468    3.2978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4168    4.9471    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 25  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  2  0  0  0  0
  2 14  2  0  0  0  0
  2 30  1  0  0  0  0
  6 20  2  0  0  0  0
  7 28  1  0  0  0  0
  8 28  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 35  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 28  1  0  0  0  0
 23 26  1  0  0  0  0
 23 36  1  0  0  0  0
 24 27  2  0  0  0  0
 24 37  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 38  1  0  0  0  0
 27 39  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
 31 33  1  0  0  0  0
 31 40  1  0  0  0  0
 32 34  2  0  0  0  0
 32 41  1  0  0  0  0
 33 42  1  0  0  0  0
 34 43  1  0  0  0  0
M  CHG  6   3   1   4   1   5   1   7  -1   9  -1  12  -1
M  END
> <PUBCHEM_COMPOUND_CID>
164825

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
949

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7vDBgAAAAAAAAAAAAAAAAAQAAAAAwYAAAAAAAAAABQAAAHgQIAAAACCjB0AQwyYIAAAKqASXyWHTSBEAhAgAaiBmwZIgIYDrAkZGUIAhmjADIyAc3AAAAAAQAAAAAAAAACAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
trisodium;5-oxo-1-(4-sulfonatophenyl)-4-(4-sulfonatophenyl)azo-4H-pyrazole-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
trisodium;5-oxo-1-(4-sulfonatophenyl)-4-(4-sulfonatophenyl)azo-4H-pyrazole-3-carboxylate

> <PUBCHEM_IUPAC_NAME_MARKUP>
trisodium;5-oxo-1-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-4<I>H</I>-pyrazole-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
trisodium;5-oxo-1-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazole-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
trisodium;5-oxidanylidene-1-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazole-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
trisodium;5-keto-1-(4-sulfonatophenyl)-4-(4-sulfonatophenyl)azo-2-pyrazoline-3-carboxylate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H12N4O9S2.3Na/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29;;;/h1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29);;;/q;3*+1/p-3

> <PUBCHEM_IUPAC_INCHIKEY>
UJMBCXLDXJUMFB-UHFFFAOYSA-K

> <PUBCHEM_EXACT_MASS>
533.95040307

> <PUBCHEM_MOLECULAR_FORMULA>
C16H9N4Na3O9S2

> <PUBCHEM_MOLECULAR_WEIGHT>
534.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)[O-])C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)[O-])C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]

> <PUBCHEM_CACTVS_TPSA>
229

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
533.95040307

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
19  17  3
21  23  8
21  24  8
23  26  8
24  27  8
25  26  8
25  27  8
29  31  8
29  32  8
30  33  8
30  34  8
31  33  8
32  34  8

$$$$