71301409
  -OEChem-05142403122D

100100  0     1  0  0  0  0  0999 V2000
    0.8333    0.0000    0.0000 Co  0  0  0  0  0  0  0  0  0  0  0  0
    4.1667    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.3750  -16.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3750  -16.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8333    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.5000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.1667    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.5000  -17.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000  -17.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6250  -14.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6250  -14.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8750  -14.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750  -14.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000  -18.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5000  -18.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5000  -18.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6250  -24.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6250  -24.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8333   -8.3500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8333   -8.3500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8750  -16.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750  -16.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1667   -7.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1667   -7.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000  -18.3500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000  -18.3500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -8.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -8.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2500   -4.3500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2500   -4.3500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7500   -4.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -4.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8750  -24.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750  -24.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1250  -23.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1250  -23.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8333  -12.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8333  -12.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000  -12.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000  -12.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3750  -14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3750  -14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8333  -10.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8333  -10.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1250  -13.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1250  -13.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1667   -9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1667   -9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1250  -15.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1250  -15.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1667  -11.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1667  -11.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2500   -6.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2500   -6.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7500   -6.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -6.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8333  -20.3500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.8333  -20.3500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.5000   -2.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7500  -22.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500  -22.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2500  -22.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2500  -22.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3750  -24.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3750  -24.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1667  -19.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1667  -19.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6250  -16.3500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9543  -13.1051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4836  -12.2799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9543  -13.1051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5164  -12.2799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0038  -11.0258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4818  -10.3500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038  -11.0258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5182  -10.3500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7211  -17.0898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7211  -17.0898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5167  -11.7362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5167  -11.7362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000  -10.1500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000  -10.1500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000  -18.1500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -18.1500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000  -20.1500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000  -20.1500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5049  -20.5990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4951  -20.5990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000  -26.3500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000  -26.3500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0946  -24.4326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8076  -25.2805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6555  -23.5674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0946  -24.4326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8076  -25.2805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6554  -23.5674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 61  1  0  0  0  0
  3 62  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  2  0  0  0  0
  4 16  2  0  0  0  0
  4 43  1  0  0  0  0
  5 10  1  0  0  0  0
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  5 18  2  0  0  0  0
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 10 70  1  0  0  0  0
 11 39  1  0  0  0  0
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 24 28  1  0  0  0  0
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 29 55  2  0  0  0  0
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 30 56  2  0  0  0  0
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 31 55  1  0  0  0  0
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 32 56  1  0  0  0  0
 32 62  2  0  0  0  0
 33 57  2  0  0  0  0
 33 61  1  0  0  0  0
 34 58  2  0  0  0  0
 34 62  1  0  0  0  0
 35 37  1  0  0  0  0
 35 65  1  0  0  0  0
 35 93  1  0  0  0  0
 36 38  1  0  0  0  0
 36 66  1  0  0  0  0
 36 94  1  0  0  0  0
 37 63  2  0  0  0  0
 38 64  2  0  0  0  0
 39 45  1  0  0  0  0
 39 73  1  0  0  0  0
 39 74  1  0  0  0  0
 40 46  1  0  0  0  0
 40 75  1  0  0  0  0
 40 76  1  0  0  0  0
 41 47  1  0  0  0  0
 41 49  1  0  0  0  0
 42 48  1  0  0  0  0
 42 50  1  0  0  0  0
 43 51  1  0  0  0  0
 43 53  2  0  0  0  0
 44 52  1  0  0  0  0
 44 54  2  0  0  0  0
 45 77  1  0  0  0  0
 45 78  1  0  0  0  0
 46 79  1  0  0  0  0
 46 80  1  0  0  0  0
 47 51  2  0  0  0  0
 48 52  2  0  0  0  0
 49 53  1  0  0  0  0
 50 54  1  0  0  0  0
 51 81  1  0  0  0  0
 52 82  1  0  0  0  0
 53 83  1  0  0  0  0
 54 84  1  0  0  0  0
 59 63  1  0  0  0  0
 59 65  1  0  0  0  0
 59 91  1  0  0  0  0
 60 64  1  0  0  0  0
 60 66  1  0  0  0  0
 60 92  1  0  0  0  0
 63 67  1  0  0  0  0
 64 68  1  0  0  0  0
 67 95  1  0  0  0  0
 67 96  1  0  0  0  0
 67 97  1  0  0  0  0
 68 98  1  0  0  0  0
 68 99  1  0  0  0  0
 68100  1  0  0  0  0
M  CHG  3   6   1   7   1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
71301409

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
2180

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
28

> <PUBCHEM_CACTVS_HBOND_DONOR>
12

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7/DBmAAAQAAAAAAAAAAAAAQIAAAAsWIEAAAAQIAAB4AAAHgYYCAAACCzhwAYDEAbqEoKoAaVydHBQAAkgAoITKIG4AFiKWBAAiQAAAAAImAIYgYIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
trisodium;(3E)-3-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]imino]-5-[2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)hydrazino]-4-oxo-cyclohexa-1,5-diene-1-sulfonic acid;cobalt

> <PUBCHEM_IUPAC_CAS_NAME>
trisodium;(3E)-3-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]imino]-5-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)hydrazo]-4-oxo-1-cyclohexa-1,5-dienesulfonic acid;cobalt

> <PUBCHEM_IUPAC_NAME_MARKUP>
trisodium;(3<I>E</I>)-3-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]imino]-5-[2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)hydrazinyl]-4-oxocyclohexa-1,5-diene-1-sulfonic acid;cobalt

> <PUBCHEM_IUPAC_NAME>
trisodium;(3E)-3-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]imino]-5-[2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)hydrazinyl]-4-oxocyclohexa-1,5-diene-1-sulfonic acid;cobalt

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
trisodium;(3E)-3-[[4-chloranyl-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]imino]-5-[2-(3-methyl-5-oxidanylidene-1,4-dihydropyrazol-4-yl)hydrazinyl]-4-oxidanylidene-cyclohexa-1,5-diene-1-sulfonic acid;cobalt

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
trisodium;(3E)-3-[[4-chloro-6-(2-hydroxyethylamino)-s-triazin-2-yl]imino]-4-keto-5-[N'-(3-keto-5-methyl-2-pyrazolin-4-yl)hydrazino]cyclohexa-1,5-diene-1-sulfonic acid;cobalt

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C15H16ClN9O6S.Co.3Na/c2*1-6-10(12(28)25-22-6)24-23-9-5-7(32(29,30)31)4-8(11(9)27)18-15-20-13(16)19-14(21-15)17-2-3-26;;;;/h2*4-5,10,23-24,26H,2-3H2,1H3,(H,25,28)(H,29,30,31)(H,17,19,20,21);;;;/q;;;3*+1/b2*18-8+;;;;

> <PUBCHEM_IUPAC_INCHIKEY>
XHPONESEDWQXRN-SIYNRQRNSA-N

> <PUBCHEM_EXACT_MASS>
1098.029058

> <PUBCHEM_MOLECULAR_FORMULA>
C30H32Cl2CoN18Na3O12S2+3

> <PUBCHEM_MOLECULAR_WEIGHT>
1099.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NNC(=O)C1NNC2=CC(=CC(=NC3=NC(=NC(=N3)NCCO)Cl)C2=O)S(=O)(=O)O.CC1=NNC(=O)C1NNC2=CC(=CC(=NC3=NC(=NC(=N3)NCCO)Cl)C2=O)S(=O)(=O)O.[Na+].[Na+].[Na+].[Co]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NNC(=O)C1NNC2=CC(=C/C(=N\C3=NC(=NC(=N3)NCCO)Cl)/C2=O)S(=O)(=O)O.CC1=NNC(=O)C1NNC2=CC(=C/C(=N\C3=NC(=NC(=N3)NCCO)Cl)/C2=O)S(=O)(=O)O.[Na+].[Na+].[Na+].[Co]

> <PUBCHEM_CACTVS_TPSA>
457

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1098.029058

> <PUBCHEM_TOTAL_CHARGE>
3

> <PUBCHEM_HEAVY_ATOM_COUNT>
68

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
6

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
1  10  6
1  11  6
1  12  6
1  13  6
1  14  6
1  9  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
59  27  3
60  28  3
29  55  8
29  57  8
30  56  8
30  58  8
31  55  8
31  61  8
32  56  8
32  62  8
33  57  8
33  61  8
34  58  8
34  62  8

$$$$