71301388
  -OEChem-05122401462D

 58 56  0     0  0  0  0  0  0999 V2000
    7.0507    1.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   13.6864    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8086   12.4726    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   10.5050    6.1389    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3432    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.5000   15.1864    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.1847    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.9629    7.8479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1915   10.0227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5539    6.4479    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.0187    4.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0507    0.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0507    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0507    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   14.1864    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8660   14.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   12.8204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8141   12.3681    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.9951   10.6455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0507    5.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2417    6.0878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   11.6864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7437   12.0931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8597    6.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5507    7.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0507    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5507    7.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1847    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9167    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1385    7.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   10.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   12.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0507    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9347   10.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1847    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9167    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4128   11.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7318    8.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3195    9.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8108    5.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   13.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   11.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   13.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   13.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   12.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4073   11.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6520    5.8962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6477    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4537    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7551    7.7830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6477    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4537    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1152    8.8262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9361    9.5056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010   13.4964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   11.0664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   14.3064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   11.8764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  2  0  0  0  0
  1 14  2  0  0  0  0
  1 33  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  2  0  0  0  0
  2 17  2  0  0  0  0
  2 43  1  0  0  0  0
  8 27  2  0  0  0  0
  9 34  2  0  0  0  0
 10 40  1  0  0  0  0
 11 40  2  0  0  0  0
 18 46  1  0  0  0  0
 19 46  2  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 20 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 47  1  0  0  0  0
 22 23  1  0  0  0  0
 22 32  1  0  0  0  0
 22 34  1  0  0  0  0
 23 37  2  0  0  0  0
 24 25  2  0  0  0  0
 24 40  1  0  0  0  0
 25 27  1  0  0  0  0
 25 30  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 28 35  1  0  0  0  0
 28 48  1  0  0  0  0
 29 36  2  0  0  0  0
 29 49  1  0  0  0  0
 30 38  2  0  0  0  0
 30 50  1  0  0  0  0
 31 34  1  0  0  0  0
 31 37  1  0  0  0  0
 31 39  2  0  0  0  0
 32 41  2  0  0  0  0
 32 42  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 35 51  1  0  0  0  0
 36 52  1  0  0  0  0
 37 46  1  0  0  0  0
 38 39  1  0  0  0  0
 38 53  1  0  0  0  0
 39 54  1  0  0  0  0
 41 44  1  0  0  0  0
 41 55  1  0  0  0  0
 42 45  2  0  0  0  0
 42 56  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 44 57  1  0  0  0  0
 45 58  1  0  0  0  0
M  CHG  8   3   1   4   1   5   1   6   1   7   1  10  -1  12  -1  15  -1
M  CHG  1  18  -1
M  END
> <PUBCHEM_COMPOUND_CID>
71301388

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1450

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7vDBgAAAAAAAAAAAAAAAAAQIAAAAwYAAAAAAAAAABQAAAHgQYAAAADAiB0AAwyYJiAAKoAyXyWHTSBEAhAgAaqBmgZNgKJDLAkbGEMAhkzADYycc3AAAAAAQAAAAAAAAACAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
pentasodium;(4Z)-4-[(E)-3-[3-carboxylato-5-oxo-2-(4-sulfonatophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfonatophenyl)pyrazole-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
pentasodium;(4Z)-4-[(E)-3-[3-carboxylato-5-oxo-2-(4-sulfonatophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfonatophenyl)-3-pyrazolecarboxylate

> <PUBCHEM_IUPAC_NAME_MARKUP>
pentasodium;(4<I>Z</I>)-4-[(<I>E</I>)-3-[3-carboxylato-5-oxo-2-(4-sulfonatophenyl)-1<I>H</I>-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfonatophenyl)pyrazole-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
pentasodium;(4Z)-4-[(E)-3-[3-carboxylato-5-oxo-2-(4-sulfonatophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfonatophenyl)pyrazole-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
pentasodium;(4Z)-4-[(E)-3-[3-carboxylato-5-oxidanylidene-2-(4-sulfonatophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxidanylidene-1-(4-sulfonatophenyl)pyrazole-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
pentasodium;(4Z)-4-[(E)-3-[5-carboxylato-3-keto-1-(4-sulfonatophenyl)-3-pyrazolin-4-yl]prop-2-enylidene]-5-keto-1-(4-sulfonatophenyl)-2-pyrazoline-3-carboxylate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H16N4O12S2.5Na/c28-20-17(19(23(32)33)26(25-20)12-4-8-14(9-5-12)40(34,35)36)3-1-2-16-18(22(30)31)24-27(21(16)29)13-6-10-15(11-7-13)41(37,38)39;;;;;/h1-11H,(H,25,28)(H,30,31)(H,32,33)(H,34,35,36)(H,37,38,39);;;;;/q;5*+1/p-4/b3-1+,16-2-;;;;;

> <PUBCHEM_IUPAC_INCHIKEY>
UYGYBMMPUHRPRR-WORRNAGRSA-J

> <PUBCHEM_EXACT_MASS>
714.9381606

> <PUBCHEM_MOLECULAR_FORMULA>
C23H12N4Na5O12S2+

> <PUBCHEM_MOLECULAR_WEIGHT>
715.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1N2C(=C(C(=O)N2)C=CC=C3C(=NN(C3=O)C4=CC=C(C=C4)S(=O)(=O)[O-])C(=O)[O-])C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1N2C(=C(C(=O)N2)/C=C/C=C\3/C(=NN(C3=O)C4=CC=C(C=C4)S(=O)(=O)[O-])C(=O)[O-])C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]

> <PUBCHEM_CACTVS_TPSA>
276

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
714.9381606

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
46

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
6

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
20  21  8
20  24  8
21  27  8
24  25  8
25  27  8
26  28  8
26  29  8
28  35  8
29  36  8
32  41  8
32  42  8
33  35  8
33  36  8
41  44  8
42  45  8
43  44  8
43  45  8

$$$$