21519
  -OEChem-04282423112D

 51 52  0     0  0  0  0  0  0999 V2000
    4.5981    1.7770    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.7770    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2770    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.0000    6.2770    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.1282    2.7529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7770    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5981    1.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.2770    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3660    5.6431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    3.9110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465    1.7424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2067    1.2325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1604   -2.7673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0206   -3.2772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    2.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    4.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1951    0.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3233   -0.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0553   -0.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1720   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3118   -1.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0437   -1.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0090   -4.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8692   -4.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1373   -4.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8577   -5.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1257   -5.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9859   -6.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.3970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.9670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    5.4317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    4.6099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    3.0608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7900    0.0588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5958    0.0263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7713   -1.5611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5770   -1.5936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4097   -4.4834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6040   -4.4509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3910   -6.1033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5852   -6.0708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9787   -6.8970    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 18  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 19  1  0  0  0  0
  5 24  1  0  0  0  0
  5 42  1  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 21  1  0  0  0  0
 17 20  2  0  0  0  0
 17 23  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 38  1  0  0  0  0
 21 24  2  0  0  0  0
 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 25 41  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 30  1  0  0  0  0
 27 43  1  0  0  0  0
 28 31  2  0  0  0  0
 28 44  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 45  1  0  0  0  0
 31 46  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 47  1  0  0  0  0
 34 36  2  0  0  0  0
 34 48  1  0  0  0  0
 35 37  2  0  0  0  0
 35 49  1  0  0  0  0
 36 37  1  0  0  0  0
 36 50  1  0  0  0  0
 37 51  1  0  0  0  0
M  CHG  4   3   1   4   1   6  -1   9  -1
M  END
> <PUBCHEM_COMPOUND_CID>
21519

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
952

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7uDBgAAAAAAAAAAAAAAAAAAAAAAAwYMGAAAAAAADBVAAAHgQICAAADAyB2AAwx8AAAgKCAiRCQHDCAEAgIgAIiBgHbIgKJiKSkZOAcARkwBEI2AeQwLAOsACBwEAWEABgAQOAgCwgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
disodium;7-hydroxy-8-(4-phenylazophenyl)azo-naphthalene-1,3-disulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
disodium;7-hydroxy-8-(4-phenyldiazenylphenyl)azonaphthalene-1,3-disulfonate

> <PUBCHEM_IUPAC_NAME_MARKUP>
disodium;7-hydroxy-8-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-1,3-disulfonate

> <PUBCHEM_IUPAC_NAME>
disodium;7-hydroxy-8-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-1,3-disulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
disodium;7-oxidanyl-8-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-1,3-disulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
disodium;7-hydroxy-8-(4-phenylazophenyl)azo-naphthalene-1,3-disulfonate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H16N4O7S2.2Na/c27-19-11-6-14-12-18(34(28,29)30)13-20(35(31,32)33)21(14)22(19)26-25-17-9-7-16(8-10-17)24-23-15-4-2-1-3-5-15;;/h1-13,27H,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2

> <PUBCHEM_IUPAC_INCHIKEY>
PEAGNRWWSMMRPZ-UHFFFAOYSA-L

> <PUBCHEM_EXACT_MASS>
556.00992971

> <PUBCHEM_MOLECULAR_FORMULA>
C22H14N4Na2O7S2

> <PUBCHEM_MOLECULAR_WEIGHT>
556.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N=NC3=C(C=CC4=CC(=CC(=C43)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N=NC3=C(C=CC4=CC(=CC(=C43)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+]

> <PUBCHEM_CACTVS_TPSA>
201

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
556.00992971

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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>
16  17  8
16  18  8
16  21  8
17  20  8
17  23  8
18  22  8
19  20  8
19  22  8
21  24  8
23  25  8
24  25  8
26  27  8
26  28  8
27  30  8
28  31  8
29  30  8
29  31  8
32  33  8
32  34  8
33  35  8
34  36  8
35  37  8
36  37  8

$$$$
