44134506
  -OEChem-05062416522D

 44 44  0     0  0  0  0  0  0999 V2000
   11.6166    0.6283    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -4.1102    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8845    3.6283    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7506    5.1283    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.1283    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.9251   -2.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -4.2148    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5058   -5.1048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2967   -3.1157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1525    2.6283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8845    4.6283    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.8845    3.6283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8845    3.6283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2038   -2.0741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7038   -1.2081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1525   -0.3717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1525    0.6283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3729   -0.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2864   -0.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7970   -2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1819   -1.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025   -3.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3848   -3.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1650    0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -4.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781   -4.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836   -4.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0185    1.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8845    2.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0185    2.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8845    0.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7506    2.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7506    1.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0872   -1.1433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381   -2.5906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0014   -3.7319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7714    0.6421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0361    1.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5585    0.3843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6894   -0.6817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3425   -5.2118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7314   -5.3811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8845    0.0083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2875    2.4383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  2  0  0  0  0
  2 25  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  2  0  0  0  0
  3 13  2  0  0  0  0
  3 29  1  0  0  0  0
  6 21  2  0  0  0  0
 10 30  2  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 18  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 17 28  2  3  0  0  0
 18 19  2  0  0  0  0
 18 24  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 35  1  0  0  0  0
 23 26  2  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  2  0  0  0  0
 31 33  2  0  0  0  0
 31 43  1  0  0  0  0
 32 33  1  0  0  0  0
 32 44  1  0  0  0  0
M  CHG  4   4   1   5   1   7  -1  11  -1
M  END
> <PUBCHEM_COMPOUND_CID>
44134506

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1130

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7vDBkAAAAAAAAAAAAAAAAAQAAAAAwQAAAAAAAAAABAAAAHgYYAAAACA6B0AAywYJiAAKoAaVyUHDSBEAhAgAaqBmwZNgIYCLAkZGUIAxgnADIyccQAAAAAAAAACAAAAAAAAAAQAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
disodium;3-chloro-5-[[5-methyl-3-oxo-2-(3-sulfonatophenyl)-1H-pyrazol-4-yl]hydrazono]-6-oxo-cyclohexa-1,3-diene-1-sulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
disodium;3-chloro-5-[[5-methyl-3-oxo-2-(3-sulfonatophenyl)-1H-pyrazol-4-yl]hydrazinylidene]-6-oxo-1-cyclohexa-1,3-dienesulfonate

> <PUBCHEM_IUPAC_NAME_MARKUP>
disodium;3-chloro-5-[[5-methyl-3-oxo-2-(3-sulfonatophenyl)-1<I>H</I>-pyrazol-4-yl]hydrazinylidene]-6-oxocyclohexa-1,3-diene-1-sulfonate

> <PUBCHEM_IUPAC_NAME>
disodium;3-chloro-5-[[5-methyl-3-oxo-2-(3-sulfonatophenyl)-1H-pyrazol-4-yl]hydrazinylidene]-6-oxocyclohexa-1,3-diene-1-sulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
disodium;3-chloranyl-5-[[5-methyl-3-oxidanylidene-2-(3-sulfonatophenyl)-1H-pyrazol-4-yl]hydrazinylidene]-6-oxidanylidene-cyclohexa-1,3-diene-1-sulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
disodium;3-chloro-6-keto-5-[[5-keto-3-methyl-1-(3-sulfonatophenyl)-3-pyrazolin-4-yl]hydrazono]cyclohexa-1,3-diene-1-sulfonate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H13ClN4O8S2.2Na/c1-8-14(19-18-12-5-9(17)6-13(15(12)22)31(27,28)29)16(23)21(20-8)10-3-2-4-11(7-10)30(24,25)26;;/h2-7,19-20H,1H3,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2

> <PUBCHEM_IUPAC_INCHIKEY>
KPRPDLXCMXOCIB-UHFFFAOYSA-L

> <PUBCHEM_EXACT_MASS>
531.9502219

> <PUBCHEM_MOLECULAR_FORMULA>
C16H11ClN4Na2O8S2

> <PUBCHEM_MOLECULAR_WEIGHT>
532.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=O)N(N1)C2=CC(=CC=C2)S(=O)(=O)[O-])NN=C3C=C(C=C(C3=O)S(=O)(=O)[O-])Cl.[Na+].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=O)N(N1)C2=CC(=CC=C2)S(=O)(=O)[O-])NN=C3C=C(C=C(C3=O)S(=O)(=O)[O-])Cl.[Na+].[Na+]

> <PUBCHEM_CACTVS_TPSA>
205

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
531.9502219

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  15  8
14  21  8
15  18  8
17  28  1
18  19  8
19  21  8
20  22  8
20  23  8
22  25  8
23  26  8
25  27  8
26  27  8

$$$$