5359750
  -OEChem-05032418072D

 72 72  0     0  0  0  0  0  0999 V2000
   14.1407    3.7483    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0263    3.0797    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1840    3.7830    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7863    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0263    4.8118    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   14.9893    5.2582    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.3238    5.2863    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.2863    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.2863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1291    4.7482    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.1406    3.7599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    3.7367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5263    3.9458    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.8923    3.5797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1603    2.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1879    4.7830    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.1841    3.7868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1840    3.7791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8726   -0.3409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2863    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3660   -4.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -2.9203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1407   -0.3209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.2137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.7137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    2.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    1.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1523    2.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1523    0.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    2.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0583    2.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0583    1.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0782    2.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1802    2.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2862    1.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    2.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0009   -0.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9893   -1.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    3.3337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5941    2.5466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5941    0.8808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6187    2.5590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6002   -0.6247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842    1.7506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.5963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7528    0.9044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.4063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7400    2.5701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3694   -1.8236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9822   -2.4508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6093   -1.8380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.5963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.4063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.9763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
  1 12  2  0  0  0  0
  1 30  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  2  0  0  0  0
  2 15  2  0  0  0  0
  2 32  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  2  0  0  0  0
  3 18  2  0  0  0  0
  3 43  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  2  0  0  0  0
  4 22  2  0  0  0  0
  4 53  1  0  0  0  0
  9 35  2  0  0  0  0
 19 48  2  0  0  0  0
 23 31  1  0  0  0  0
 23 48  1  0  0  0  0
 23 60  1  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
 24 61  1  0  0  0  0
 25 34  2  0  0  0  0
 26 27  2  0  0  0  0
 26 42  1  0  0  0  0
 27 50  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 33  1  0  0  0  0
 29 31  2  0  0  0  0
 29 35  1  0  0  0  0
 30 37  1  0  0  0  0
 31 38  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 56  1  0  0  0  0
 34 35  1  0  0  0  0
 36 39  2  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 37 38  2  0  0  0  0
 37 57  1  0  0  0  0
 38 58  1  0  0  0  0
 39 44  1  0  0  0  0
 40 42  2  0  0  0  0
 40 45  1  0  0  0  0
 41 43  2  0  0  0  0
 41 59  1  0  0  0  0
 42 46  1  0  0  0  0
 43 47  1  0  0  0  0
 44 46  2  0  0  0  0
 44 62  1  0  0  0  0
 45 47  2  0  0  0  0
 45 63  1  0  0  0  0
 46 64  1  0  0  0  0
 47 65  1  0  0  0  0
 48 49  1  0  0  0  0
 49 66  1  0  0  0  0
 49 67  1  0  0  0  0
 49 68  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 51 54  1  0  0  0  0
 51 69  1  0  0  0  0
 52 55  2  0  0  0  0
 52 70  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 54 71  1  0  0  0  0
 55 72  1  0  0  0  0
M  CHG  8   5   1   6   1   7   1   8   1  10  -1  13  -1  16  -1  20  -1
M  END
> <PUBCHEM_COMPOUND_CID>
5359750

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1850

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
18

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7vDBwAAAAAAAAAAAAAAAAAAAAAAAwYMGCAAAAAADBVAAAHgQYAAAADAyB2AAywcLiAAKqA6VyUHDSBEAlAgAYiBkgZNgIIDrAlZGEIYhgnADIyUcYiICOkASAwAAWAAAgCQGAACwAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tetrasodium;(6Z)-4-acetamido-5-oxo-6-[[7-sulfonato-4-(4-sulfonatophenyl)azo-1-naphthyl]hydrazono]naphthalene-1,7-disulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
tetrasodium;(6Z)-4-acetamido-5-oxo-6-[[7-sulfonato-4-(4-sulfonatophenyl)azo-1-naphthalenyl]hydrazinylidene]naphthalene-1,7-disulfonate

> <PUBCHEM_IUPAC_NAME_MARKUP>
tetrasodium;(6<I>Z</I>)-4-acetamido-5-oxo-6-[[7-sulfonato-4-[(4-sulfonatophenyl)diazenyl]naphthalen-1-yl]hydrazinylidene]naphthalene-1,7-disulfonate

> <PUBCHEM_IUPAC_NAME>
tetrasodium;(6Z)-4-acetamido-5-oxo-6-[[7-sulfonato-4-[(4-sulfonatophenyl)diazenyl]naphthalen-1-yl]hydrazinylidene]naphthalene-1,7-disulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tetrasodium;(6Z)-4-acetamido-5-oxidanylidene-6-[[7-sulfonato-4-[(4-sulfonatophenyl)diazenyl]naphthalen-1-yl]hydrazinylidene]naphthalene-1,7-disulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
tetrasodium;(6Z)-4-acetamido-5-keto-6-[[7-sulfonato-4-(4-sulfonatophenyl)azo-1-naphthyl]hydrazono]naphthalene-1,7-disulfonate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H21N5O14S4.4Na/c1-14(34)29-23-10-11-24(50(42,43)44)20-13-25(51(45,46)47)27(28(35)26(20)23)33-32-22-9-8-21(18-7-6-17(12-19(18)22)49(39,40)41)31-30-15-2-4-16(5-3-15)48(36,37)38;;;;/h2-13,32H,1H3,(H,29,34)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47);;;;/q;4*+1/p-4/b31-30?,33-27+;;;;

> <PUBCHEM_IUPAC_INCHIKEY>
AGKKBBSOKGLVTM-HZGWVLLFSA-J

> <PUBCHEM_EXACT_MASS>
866.9245621

> <PUBCHEM_MOLECULAR_FORMULA>
C28H17N5Na4O14S4

> <PUBCHEM_MOLECULAR_WEIGHT>
867.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1=C2C(=C(C=C1)S(=O)(=O)[O-])C=C(C(=NNC3=C4C=C(C=CC4=C(C=C3)N=NC5=CC=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-])C2=O)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1=C2C(=C(C=C1)S(=O)(=O)[O-])C=C(/C(=N\NC3=C4C=C(C=CC4=C(C=C3)N=NC5=CC=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-])/C2=O)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]

> <PUBCHEM_CACTVS_TPSA>
358

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
866.9245621

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
55

> <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>
5

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
28  29  8
28  30  8
29  31  8
30  37  8
31  38  8
36  39  8
36  40  8
36  41  8
37  38  8
39  44  8
40  42  8
40  45  8
41  43  8
42  46  8
43  47  8
44  46  8
45  47  8
50  51  8
50  52  8
51  54  8
52  55  8
53  54  8
53  55  8

$$$$