71301353
  -OEChem-05102422322D

 72 72  0     0  0  0  0  0  0999 V2000
    0.6000    0.0000    0.0000 Cu  0  0  0  0  0  0  0  0  0  0  0  0
    1.8000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0000  -20.3500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000  -31.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -13.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.4000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.7500  -22.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000  -34.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000  -30.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000  -15.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000  -19.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500  -22.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500  -21.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -34.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000  -33.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000  -16.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000  -16.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000  -24.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500  -22.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000   -8.3500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -7.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -8.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -4.3500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -4.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -28.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000  -18.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -20.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000  -29.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -26.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -16.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -30.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000  -28.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000  -16.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000  -14.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -32.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500  -11.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8000  -14.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500  -12.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500  -10.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000  -14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500  -12.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500  -12.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000  -16.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4000  -14.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -6.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -6.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500  -10.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -24.3500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -36.3500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000  -32.3500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000  -17.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3733  -29.6528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6517  -27.2519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9536  -16.4922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4957  -33.5207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000  -26.1500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2356  -14.4188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6285  -11.8676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5602  -13.4680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7016  -12.3113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6312  -11.5252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9312  -17.5454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500  -10.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8579  -14.2630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992  -10.1688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5688  -11.7993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1992  -10.5312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 52  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  2  0  0  0  0
  3 15  2  0  0  0  0
  3 29  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  2  0  0  0  0
  4 17  2  0  0  0  0
  4 31  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  2  0  0  0  0
  5 19  2  0  0  0  0
  5 39  1  0  0  0  0
  9 53  1  0  0  0  0
 10 54  1  0  0  0  0
 11 27  1  0  0  0  0
 11 55  1  0  0  0  0
 12 56  1  0  0  0  0
 13 28  2  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 20 61  1  0  0  0  0
 21 30  2  0  0  0  0
 22 43  1  0  0  0  0
 22 49  1  0  0  0  0
 22 51  1  0  0  0  0
 23 42  1  0  0  0  0
 23 50  1  0  0  0  0
 23 68  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  2  0  0  0  0
 25 49  2  0  0  0  0
 25 52  1  0  0  0  0
 26 50  1  0  0  0  0
 26 52  2  0  0  0  0
 27 32  2  0  0  0  0
 27 34  1  0  0  0  0
 28 30  1  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 29 36  2  0  0  0  0
 31 35  2  0  0  0  0
 31 38  1  0  0  0  0
 32 35  1  0  0  0  0
 33 37  2  0  0  0  0
 33 40  1  0  0  0  0
 34 38  2  0  0  0  0
 34 57  1  0  0  0  0
 35 58  1  0  0  0  0
 36 37  1  0  0  0  0
 36 59  1  0  0  0  0
 37 41  1  0  0  0  0
 38 60  1  0  0  0  0
 39 42  1  0  0  0  0
 39 44  2  0  0  0  0
 40 45  2  0  0  0  0
 40 62  1  0  0  0  0
 41 43  2  0  0  0  0
 41 63  1  0  0  0  0
 42 46  2  0  0  0  0
 43 45  1  0  0  0  0
 44 47  1  0  0  0  0
 44 64  1  0  0  0  0
 45 65  1  0  0  0  0
 46 48  1  0  0  0  0
 46 66  1  0  0  0  0
 47 48  2  0  0  0  0
 47 67  1  0  0  0  0
 48 69  1  0  0  0  0
 51 70  1  0  0  0  0
 51 71  1  0  0  0  0
 51 72  1  0  0  0  0
M  CHG  3   6   1   7   1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
71301353

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1600

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
18

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7vDBkAAAEAAAAAAAAAAAAAAAAAAA8YMECAAASJECB1AAAHgYYCAAADAyB2AQz14fqEoKoA6RyZHDSBEklIoAZiB0vbNiKLjLSnZOEcQxs2BNI2aeYyYCeiIAAQCAQEQARAACAQCAiAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
trisodium;(3Z)-7-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]-methyl-amino]-3-[(2-hydroxy-5-sulfo-phenyl)hydrazono]-4-oxo-naphthalene-2-sulfonic acid;copper

> <PUBCHEM_IUPAC_CAS_NAME>
trisodium;(3Z)-7-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]-methylamino]-3-[(2-hydroxy-5-sulfophenyl)hydrazinylidene]-4-oxo-2-naphthalenesulfonic acid;copper

> <PUBCHEM_IUPAC_NAME_MARKUP>
trisodium;(3<I>Z</I>)-7-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]-methylamino]-3-[(2-hydroxy-5-sulfophenyl)hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid;copper

> <PUBCHEM_IUPAC_NAME>
trisodium;(3Z)-7-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]-methylamino]-3-[(2-hydroxy-5-sulfophenyl)hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid;copper

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
trisodium;(3Z)-7-[[4-chloranyl-6-[(2-sulfophenyl)amino]-1,3,5-triazin-2-yl]-methyl-amino]-4-oxidanylidene-3-[(2-oxidanyl-5-sulfo-phenyl)hydrazinylidene]naphthalene-2-sulfonic acid;copper

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
trisodium;(3Z)-7-[[4-chloro-6-(2-sulfoanilino)-s-triazin-2-yl]-methyl-amino]-3-[(2-hydroxy-5-sulfo-phenyl)hydrazono]-4-keto-naphthalene-2-sulfonic acid;copper

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H20ClN7O11S3.Cu.3Na/c1-34(26-30-24(27)29-25(31-26)28-17-4-2-3-5-20(17)47(40,41)42)14-6-8-16-13(10-14)11-21(48(43,44)45)22(23(16)36)33-32-18-12-15(46(37,38)39)7-9-19(18)35;;;;/h2-12,32,35H,1H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,28,29,30,31);;;;/q;;3*+1/b33-22+;;;;

> <PUBCHEM_IUPAC_INCHIKEY>
YWTSSXUZXAYSFE-SUNHTEQPSA-N

> <PUBCHEM_EXACT_MASS>
868.906051

> <PUBCHEM_MOLECULAR_FORMULA>
C26H20ClCuN7Na3O11S3+3

> <PUBCHEM_MOLECULAR_WEIGHT>
870.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C1=CC2=C(C=C1)C(=O)C(=NNC3=C(C=CC(=C3)S(=O)(=O)O)O)C(=C2)S(=O)(=O)O)C4=NC(=NC(=N4)NC5=CC=CC=C5S(=O)(=O)O)Cl.[Na+].[Na+].[Na+].[Cu]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C1=CC2=C(C=C1)C(=O)/C(=N/NC3=C(C=CC(=C3)S(=O)(=O)O)O)/C(=C2)S(=O)(=O)O)C4=NC(=NC(=N4)NC5=CC=CC=C5S(=O)(=O)O)Cl.[Na+].[Na+].[Na+].[Cu]

> <PUBCHEM_CACTVS_TPSA>
304

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
868.906051

> <PUBCHEM_TOTAL_CHARGE>
3

> <PUBCHEM_HEAVY_ATOM_COUNT>
52

> <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>
20

> <PUBCHEM_NONSTANDARDBOND>
1  10  6
1  11  6
1  12  6
1  13  6
1  9  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  49  8
24  50  8
25  49  8
25  52  8
26  50  8
26  52  8
27  32  8
27  34  8
31  35  8
31  38  8
32  35  8
33  37  8
33  40  8
34  38  8
37  41  8
39  42  8
39  44  8
40  45  8
41  43  8
42  46  8
43  45  8
44  47  8
46  48  8
47  48  8

$$$$