71301428
  -OEChem-05112401102D

 86 86  0     0  0  0  0  0  0999 V2000
    0.6667    0.0000    0.0000 Cr  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6667    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.3333    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.5000   -2.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -2.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6667  -26.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6667  -26.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000  -14.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000  -14.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -1.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000  -26.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000  -26.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000  -16.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -16.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000  -10.3500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000  -10.3500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000  -12.3500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000  -12.3500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000  -18.3500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000  -18.3500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3333  -13.8000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    3.3333  -13.8000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    4.6667  -14.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6667  -14.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000  -12.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -12.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6667  -24.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6667  -24.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000  -16.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000  -16.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000  -22.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000  -22.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -8.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -8.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000  -20.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000  -20.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333   -3.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3333   -3.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -4.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -6.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -6.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000   -6.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -6.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000  -24.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000  -24.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000  -22.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -22.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3333  -25.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333  -25.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3333  -23.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333  -23.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6667   -4.3500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6667   -4.3500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000  -28.3500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000  -28.3500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6192  -16.5801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2301  -17.7308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3808  -16.1199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3808  -16.5801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301  -17.7308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3808  -16.1199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7236   -3.9629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7236   -3.9629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7837   -3.4570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7838   -3.4570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3438   -6.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3438   -6.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3996   -6.3759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6004   -6.3759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1605  -23.3673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1605  -23.3673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3134  -21.6658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3134  -21.6658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7999  -27.1198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7999  -27.1198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7262  -23.6607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7262  -23.6607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0  0  0  0
  2 13  2  0  0  0  0
  2 14  2  0  0  0  0
  2 37  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  2  0  0  0  0
  3 16  2  0  0  0  0
  3 38  1  0  0  0  0
  7 61  1  0  0  0  0
  8 62  1  0  0  0  0
  9 33  1  0  0  0  0
  9 63  1  0  0  0  0
 10 34  1  0  0  0  0
 10 64  1  0  0  0  0
 11 31  2  0  0  0  0
 12 32  2  0  0  0  0
 17 33  2  0  0  0  0
 18 34  2  0  0  0  0
 19 25  2  0  0  0  0
 19 27  1  0  0  0  0
 20 26  2  0  0  0  0
 20 28  1  0  0  0  0
 21 23  1  0  0  0  0
 21 31  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 32  1  0  0  0  0
 22 42  1  0  0  0  0
 23 29  2  0  0  0  0
 24 30  2  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 29  1  0  0  0  0
 27 31  1  0  0  0  0
 28 30  1  0  0  0  0
 28 32  1  0  0  0  0
 29 35  1  0  0  0  0
 30 36  1  0  0  0  0
 33 39  1  0  0  0  0
 34 40  1  0  0  0  0
 35 65  1  0  0  0  0
 35 66  1  0  0  0  0
 35 67  1  0  0  0  0
 36 68  1  0  0  0  0
 36 69  1  0  0  0  0
 36 70  1  0  0  0  0
 37 45  2  0  0  0  0
 37 47  1  0  0  0  0
 38 46  2  0  0  0  0
 38 48  1  0  0  0  0
 39 43  1  0  0  0  0
 39 53  2  0  0  0  0
 40 44  1  0  0  0  0
 40 54  2  0  0  0  0
 41 50  2  0  0  0  0
 41 52  1  0  0  0  0
 42 49  2  0  0  0  0
 42 51  1  0  0  0  0
 43 55  2  0  0  0  0
 44 56  2  0  0  0  0
 45 49  1  0  0  0  0
 45 71  1  0  0  0  0
 46 50  1  0  0  0  0
 46 72  1  0  0  0  0
 47 51  2  0  0  0  0
 47 73  1  0  0  0  0
 48 52  2  0  0  0  0
 48 74  1  0  0  0  0
 49 75  1  0  0  0  0
 50 76  1  0  0  0  0
 51 77  1  0  0  0  0
 52 78  1  0  0  0  0
 53 57  1  0  0  0  0
 53 79  1  0  0  0  0
 54 58  1  0  0  0  0
 54 80  1  0  0  0  0
 55 59  1  0  0  0  0
 55 81  1  0  0  0  0
 56 60  1  0  0  0  0
 56 82  1  0  0  0  0
 57 59  2  0  0  0  0
 57 83  1  0  0  0  0
 58 60  2  0  0  0  0
 58 84  1  0  0  0  0
 59 85  1  0  0  0  0
 60 86  1  0  0  0  0
M  CHG  5   4   1   5   1   6   1  27  -1  28  -1
M  END
> <PUBCHEM_COMPOUND_CID>
71301428

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1700

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
20

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB//DBgAACAAAAAAAAAAAAAAQIAAAAwYMGAAAAQIACxVAAAHgQICAAADAiB2AAyyYIAAoKqAyXyWHDSBEAlAgAaiBmwbMgIZjrAlZGUcYhmzAHI2ceYyCCOAAQAAAACAAAACAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
trisodium;chromium;2-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-id-4-yl]azobenzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
trisodium;chromium;2-[[3-methyl-5-oxo-1-(4-sulfophenyl)-4-pyrazol-4-idyl]azo]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
trisodium;chromium;2-[[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-id-4-yl]diazenyl]benzoic acid

> <PUBCHEM_IUPAC_NAME>
trisodium;chromium;2-[[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-id-4-yl]diazenyl]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
trisodium;chromium;2-[[3-methyl-5-oxidanylidene-1-(4-sulfophenyl)pyrazol-4-id-4-yl]diazenyl]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
trisodium;chromium;2-[[5-keto-3-methyl-1-(4-sulfophenyl)-2-pyrazolin-4-id-4-yl]azo]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C17H13N4O6S.Cr.3Na/c2*1-10-15(19-18-14-5-3-2-4-13(14)17(23)24)16(22)21(20-10)11-6-8-12(9-7-11)28(25,26)27;;;;/h2*2-9H,1H3,(H,23,24)(H,25,26,27);;;;/q2*-1;;3*+1

> <PUBCHEM_IUPAC_INCHIKEY>
BSMGIQJQKVPYFK-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
923.020973

> <PUBCHEM_MOLECULAR_FORMULA>
C34H26CrN8Na3O12S2+

> <PUBCHEM_MOLECULAR_WEIGHT>
923.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NN(C(=O)[C-]1N=NC2=CC=CC=C2C(=O)O)C3=CC=C(C=C3)S(=O)(=O)O.CC1=NN(C(=O)[C-]1N=NC2=CC=CC=C2C(=O)O)C3=CC=C(C=C3)S(=O)(=O)O.[Na+].[Na+].[Na+].[Cr]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NN(C(=O)[C-]1N=NC2=CC=CC=C2C(=O)O)C3=CC=C(C=C3)S(=O)(=O)O.CC1=NN(C(=O)[C-]1N=NC2=CC=CC=C2C(=O)O)C3=CC=C(C=C3)S(=O)(=O)O.[Na+].[Na+].[Na+].[Cr]

> <PUBCHEM_CACTVS_TPSA>
315

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
923.020973

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
60

> <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>
6

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_NONSTANDARDBOND>
1  10  6
1  27  6
1  28  6
1  7  6
1  8  6
1  9  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
21  23  8
21  31  8
22  24  8
22  32  8
23  29  8
24  30  8
27  29  8
27  31  8
28  30  8
28  32  8
37  45  8
37  47  8
38  46  8
38  48  8
39  43  8
39  53  8
40  44  8
40  54  8
41  50  8
41  52  8
42  49  8
42  51  8
43  55  8
44  56  8
45  49  8
46  50  8
47  51  8
48  52  8
53  57  8
54  58  8
55  59  8
56  60  8
57  59  8
58  60  8

$$$$