5362511
  -OEChem-05072418012D

 55 56  0     0  0  0  0  0  0999 V2000
    7.0634   -5.2487    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0486    5.0262    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2296    6.7487    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.1974   -6.7487    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.0634   -6.2487    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0634   -5.2487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0634   -5.2487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575    0.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    1.1992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294   -0.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6364    5.8352    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.2395    5.6140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8576    4.4384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6974    1.7901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634   -1.2487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974   -0.7487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    1.7901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9295   -2.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9295   -3.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634   -2.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634   -4.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974   -2.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974   -3.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8234   -2.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8234   -4.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974    0.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2852    2.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0064    0.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7295   -2.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7295   -3.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884    0.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8785    3.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2797    2.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4608    4.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4662    4.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8675    3.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374    0.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    0.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6605   -2.4387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6605   -4.0587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8162   -1.5941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8162   -4.9034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6004   -0.9387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2652   -2.4158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2652   -4.0816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    3.5775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5319    1.9282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2141    4.8881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4841    3.2388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546    0.5084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342    0.3427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    2.0200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392    1.9741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    1.0985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 21  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  2  0  0  0  0
  2 13  2  0  0  0  0
  2 34  1  0  0  0  0
  8 28  2  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 37  2  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 44  1  0  0  0  0
 16 26  2  3  0  0  0
 17 31  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 24  2  0  0  0  0
 19 21  1  0  0  0  0
 19 25  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 29  1  0  0  0  0
 24 42  1  0  0  0  0
 25 30  1  0  0  0  0
 25 43  1  0  0  0  0
 26 28  1  0  0  0  0
 26 31  1  0  0  0  0
 27 32  2  0  0  0  0
 27 33  1  0  0  0  0
 29 30  2  0  0  0  0
 29 45  1  0  0  0  0
 30 46  1  0  0  0  0
 31 37  1  0  0  0  0
 32 35  1  0  0  0  0
 32 47  1  0  0  0  0
 33 36  2  0  0  0  0
 33 48  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 49  1  0  0  0  0
 36 50  1  0  0  0  0
 38 39  1  0  0  0  0
 38 51  1  0  0  0  0
 38 52  1  0  0  0  0
 39 53  1  0  0  0  0
 39 54  1  0  0  0  0
 39 55  1  0  0  0  0
M  CHG  4   3   1   4   1   5  -1  11  -1
M  END
> <PUBCHEM_COMPOUND_CID>
5362511

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1140

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7vDBgAAAAAAAAAAAAAAAAAQAAAAAwYMAAAAAAAADBVAAAHgQYAAAADAih2AIyycJiBAKoAyXyWHTSBEAhAgAaiBkgZIgIIDLAkZGGIAhknADIyAc3gIAOgAQAwAAWAAAACAGAACwAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
disodium;4-[2-[3-ethoxycarbonyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]hydrazino]naphthalene-1-sulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
disodium;4-[2-[3-ethoxycarbonyl-5-oxo-1-(4-sulfonatophenyl)-4-pyrazolylidene]hydrazinyl]-1-naphthalenesulfonate

> <PUBCHEM_IUPAC_NAME_MARKUP>
disodium;4-[2-[3-ethoxycarbonyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]hydrazinyl]naphthalene-1-sulfonate

> <PUBCHEM_IUPAC_NAME>
disodium;4-[2-[3-ethoxycarbonyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]hydrazinyl]naphthalene-1-sulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
disodium;4-[2-[3-ethoxycarbonyl-5-oxidanylidene-1-(4-sulfonatophenyl)pyrazol-4-ylidene]hydrazinyl]naphthalene-1-sulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
disodium;4-[N'-[3-carbethoxy-5-keto-1-(4-sulfonatophenyl)-2-pyrazolin-4-ylidene]hydrazino]naphthalene-1-sulfonate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H18N4O9S2.2Na/c1-2-35-22(28)20-19(21(27)26(25-20)13-7-9-14(10-8-13)36(29,30)31)24-23-17-11-12-18(37(32,33)34)16-6-4-3-5-15(16)17;;/h3-12,23H,2H2,1H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2

> <PUBCHEM_IUPAC_INCHIKEY>
MOTXFCOYZTWBBB-UHFFFAOYSA-L

> <PUBCHEM_EXACT_MASS>
590.01540901

> <PUBCHEM_MOLECULAR_FORMULA>
C22H16N4Na2O9S2

> <PUBCHEM_MOLECULAR_WEIGHT>
590.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=NN(C(=O)C1=NNC2=CC=C(C3=CC=CC=C32)S(=O)(=O)[O-])C4=CC=C(C=C4)S(=O)(=O)[O-].[Na+].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=NN(C(=O)C1=NNC2=CC=C(C3=CC=CC=C32)S(=O)(=O)[O-])C4=CC=C(C=C4)S(=O)(=O)[O-].[Na+].[Na+]

> <PUBCHEM_CACTVS_TPSA>
215

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
590.01540901

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <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>
16  26  1
18  19  8
18  20  8
18  24  8
19  21  8
19  25  8
20  22  8
21  23  8
22  23  8
24  29  8
25  30  8
27  32  8
27  33  8
29  30  8
32  35  8
33  36  8
34  35  8
34  36  8

$$$$