6321403
  -OEChem-05221318342D

 43 42  0     0  0  0  0  0  0999 V2000
    4.6701   -5.3600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7023    5.1374    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041   -6.8600    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.8833    6.8600    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6923    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -6.3600    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6701   -5.3600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6701   -5.3600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2901    5.9465    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8933    5.7252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5113    4.5497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    0.8833    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9890    1.9014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -1.3600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611   -0.7722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511    1.9014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7579    0.9878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -2.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4791   -0.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1701    0.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041   -2.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361   -2.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -4.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    0.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041   -3.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361   -3.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9389    2.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1145    4.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9334    2.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5322    3.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5212    3.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200    4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    0.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2671   -2.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -2.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2671   -4.1700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -4.1700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1856    2.0395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9156    3.6888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7345    1.9662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1378    3.3501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8678    4.9994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  2  0  0  0  0
  1 24  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  2  0  0  0  0
  2 12  2  0  0  0  0
  2 29  1  0  0  0  0
  6 20  2  0  0  0  0
 13 34  1  0  0  0  0
 14 34  2  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 25  2  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 17 41  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 35  1  0  0  0  0
 23 27  2  0  0  0  0
 23 36  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 34  1  0  0  0  0
 26 37  1  0  0  0  0
 27 38  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
 30 32  1  0  0  0  0
 30 39  1  0  0  0  0
 31 33  2  0  0  0  0
 31 40  1  0  0  0  0
 32 42  1  0  0  0  0
 33 43  1  0  0  0  0
M  CHG  6   3   1   4   1   5   1   7  -1  10  -1  13  -1
M  END
> <PUBCHEM_COMPOUND_CID>
6321403

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
963

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7vDBgAAAAAAAAAAAAAAAAAQAAAAAwYAAAAAAAAAABQAAAHgQYAAAACAiB0AAwyYJiAAKoASXyWHTSBEAhAgAaiBkgZIgIIDLAkZGEIAhknADIyAc3AAAAAAQAAAAAAAAACAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
trisodium;(4E)-5-oxo-1-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)hydrazono]pyrazole-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
trisodium;(4E)-5-oxo-1-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)hydrazinylidene]-3-pyrazolecarboxylate

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
trisodium;(4E)-5-keto-1-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)hydrazono]-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;;;/h1-8,17H,(H,22,23)(H,24,25,26)(H,27,28,29);;;/q;3*+1/p-3/b18-13+;;;

> <PUBCHEM_IUPAC_INCHIKEY>
SFCLQNOEQQAOAZ-KBEHSQJOSA-K

> <PUBCHEM_EXACT_MASS>
533.950403

> <PUBCHEM_MOLECULAR_FORMULA>
C16H9N4Na3O9S2

> <PUBCHEM_MOLECULAR_WEIGHT>
534.363368

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1NN=C2C(=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/N=C/2\C(=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>
228

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
533.950403

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
4

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
19  22  8
19  23  8
22  26  8
23  27  8
24  26  8
24  27  8
28  30  8
28  31  8
29  32  8
29  33  8
30  32  8
31  33  8

$$$$