9566044
  -OEChem-04252401202D

 55 56  0     0  0  0  0  0  0999 V2000
    6.3301    2.0019    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3680    2.2912    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6622    3.9981    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5019    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.8106   -1.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5019    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8301    2.8679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    1.1359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0079    3.0597    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.5995    2.9310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1366    1.6514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9981    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.9981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923   -0.0223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5778    0.1476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9981    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222    2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222   -0.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2176   -0.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8720   -1.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2031   -0.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5118   -2.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8429   -1.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4973   -2.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.6219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8150    2.6565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -1.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7921    0.7294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2610   -1.6646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4174    0.1307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.1881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2975   -2.9096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4539   -1.1143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8940   -2.6344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 23  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  2  0  0  0  0
  2 11  2  0  0  0  0
  2 26  1  0  0  0  0
  5 28  2  0  0  0  0
 12 19  1  0  0  0  0
 13 19  2  0  0  0  0
 14 22  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  2  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 30  1  0  0  0  0
 17 46  1  0  0  0  0
 18 31  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 28  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  2  0  0  0  0
 24 42  1  0  0  0  0
 25 26  2  0  0  0  0
 25 43  1  0  0  0  0
 26 29  1  0  0  0  0
 28 29  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 34  2  0  0  0  0
 31 35  1  0  0  0  0
 32 39  1  0  0  0  0
 32 47  1  0  0  0  0
 33 40  2  0  0  0  0
 33 48  1  0  0  0  0
 34 36  1  0  0  0  0
 34 49  1  0  0  0  0
 35 37  2  0  0  0  0
 35 50  1  0  0  0  0
 36 38  2  0  0  0  0
 36 51  1  0  0  0  0
 37 38  1  0  0  0  0
 37 52  1  0  0  0  0
 39 41  2  0  0  0  0
 39 53  1  0  0  0  0
 40 41  1  0  0  0  0
 40 54  1  0  0  0  0
 41 55  1  0  0  0  0
M  CHG  6   3   1   4   1   6  -1   9  -1  12  -1  19   1
M  END
> <PUBCHEM_COMPOUND_CID>
9566044

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1230

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7vDBgAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAACBUAAAHgQcAAAADAyB2AAwwYByQAKrA6RyQ3DSBEAkAgA4iB0gdNoIYDqAlZGAIYRgmAAIyUcciICOmACAwCASASAwAQGAQCQCQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
disodium;(6Z)-4-amino-3-(4-nitrophenyl)azo-5-oxo-6-(phenylhydrazono)naphthalene-2,7-disulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
disodium;(6Z)-4-amino-3-(4-nitrophenyl)azo-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate

> <PUBCHEM_IUPAC_NAME_MARKUP>
disodium;(6<I>Z</I>)-4-amino-3-[(4-nitrophenyl)diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate

> <PUBCHEM_IUPAC_NAME>
disodium;(6Z)-4-amino-3-[(4-nitrophenyl)diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
disodium;(6Z)-4-azanyl-3-[(4-nitrophenyl)diazenyl]-5-oxidanylidene-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
disodium;(6Z)-4-amino-5-keto-3-(4-nitrophenyl)azo-6-(phenylhydrazono)naphthalene-2,7-disulfonate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H16N6O9S2.2Na/c23-19-18-12(11-17(39(35,36)37)21(22(18)29)27-24-13-4-2-1-3-5-13)10-16(38(32,33)34)20(19)26-25-14-6-8-15(9-7-14)28(30)31;;/h1-11,24H,23H2,(H,32,33,34)(H,35,36,37);;/q;2*+1/p-2/b26-25?,27-21+;;

> <PUBCHEM_IUPAC_INCHIKEY>
HKBVRFLHNUEVRO-DWTBGCDMSA-L

> <PUBCHEM_EXACT_MASS>
616.00590696

> <PUBCHEM_MOLECULAR_FORMULA>
C22H14N6Na2O9S2

> <PUBCHEM_MOLECULAR_WEIGHT>
616.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)NN=C2C(=CC3=CC(=C(C(=C3C2=O)N)N=NC4=CC=C(C=C4)[N+](=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)N/N=C/2\C(=CC3=CC(=C(C(=C3C2=O)N)N=NC4=CC=C(C=C4)[N+](=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

> <PUBCHEM_CACTVS_TPSA>
269

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
616.00590696

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
20  21  8
20  22  8
21  24  8
22  27  8
23  24  8
23  27  8
30  32  8
30  33  8
31  34  8
31  35  8
32  39  8
33  40  8
34  36  8
35  37  8
36  38  8
37  38  8
39  41  8
40  41  8

$$$$