71301423 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 27 17 17 16 16 16 11 11 11 11 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 1 8 1 9 1 10 1 24 -1 36 1 45 -1 1 1 1 1 1 1 1 2 3 4 4 4 4 5 5 5 5 6 6 6 6 11 12 13 14 14 15 15 16 16 17 24 25 26 26 27 27 28 28 29 29 29 30 31 32 32 33 34 34 34 35 35 35 36 37 37 38 38 39 39 40 40 40 41 41 42 42 43 43 44 44 44 45 45 46 48 48 49 49 50 50 51 51 52 52 53 55 55 56 57 57 57 58 59 60 60 61 62 63 63 64 64 65 66 67 67 68 68 69 69 70 70 71 71 74 75 79 79 79 82 82 83 83 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111 112 113 114 115 116 117 118 0.5714 1.7143 2.8571 7.2 2 4.5 4 5.1429 6.2857 7.4286 5.1429 1 2 1.7143 4 1 0.6667 6.2857 7.4286 3 5 3.3333 4.6667 6.6667 4 0.5714 5.1429 0.6667 2 3.3333 2.5 4 6 3.3333 7.3333 7 2 3 1 0.6667 6 7 5 4.6667 0.8 1.7143 0.5714 2 6 2 7.3333 3 2.8571 5.6 4 3 4.6667 2.5 6 6.5 3.5 3.3333 5 7.5 6 6.2857 7.4286 5 6 7 7.3333 6.5 3 6 7 1 7 2 0.5 5 6 0.6667 4.5 4.6667 7.3333 1.3333 2.4 1.5 2.8571 1 2 4.3592 3.9211 5.8564 5.4122 3.5276 4.6549 8.8487 3.5 8.8137 3.6243 4.5968 8.3612 8.7032 8.3709 7.5 1.5 -0.696 1.904 1.8798 -0.7372 5.5 3.304 5.904 0.5 3.3682 6.0531 5.5 0 0 0 -19.8 -34.35 -16.35 0 0 0 0 -21.8 -36.35 -18.15 -14.15 -20.35 -30.35 -24.35 -22 -22.35 -36.15 -35.8 -17.8 -18 -37.8 -38.15 -14.35 -14.35 -18.35 -24.15 -23.8 -15.8 -22.15 -24.35 -7.8 -7.8 -36 -8.15 -4.15 -4.35 -8.35 -8.15 -4.15 -4.35 -8.35 -20.35 -22.15 -22.35 -12.15 -18.35 -28.35 -18.15 -32.15 -13.8 -20.15 -14 -30.15 -24 -9.8 -26.35 -16.15 -16 -11.8 -29.8 -15.8 -28.15 -14.15 -13.8 -31.8 -12.15 -30 -11.8 -9.8 -6.15 -34.15 -32 -6.35 -6.15 -2.35 -10.35 -6.35 -2.35 -12.35 -10.35 -12.35 -24.15 -38.35 -20.15 -16.15 -22.35 -32.35 -26.35 -29.7978 -25.1898 -24.7455 -22.8102 -17.4038 -11.3258 -15.4095 -10 -14.0297 -32.0805 -12.1025 -29.6557 -11.492 -32.3032 -10 -10.15 -9.6146 -10.35 -13.0569 -12.375 -10.15 -9.6146 -10.35 -16.35 -11.8159 -12.1285 -16.35 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 29 29 30 37 37 38 38 39 39 41 41 42 42 43 43 45 45 48 48 49 49 50 50 51 51 52 52 53 55 55 58 59 60 60 63 63 64 65 66 67 68 69 70 71 74 30 47 46 73 76 73 78 76 78 77 80 77 81 80 81 46 47 53 58 54 60 56 59 54 64 56 63 61 61 62 62 65 66 67 65 68 66 70 69 71 74 72 75 72 75 3 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2530 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 33 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 13 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FFE306600001000000000000000000001000000003C78C1830489122448C1F400001E061C0800000C0CE1D80633D7C6FA5282AB0325727770D200492122803B889DBF6C8A8A7E32D2D9D384700C6CD81358D82790D0B30EB88401C4241E110071080388483C2200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tetrasodium;7-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-hydroxy-6-nitro-4-sulfo-1-naphthyl)azo]naphthalene-2-sulfonic acid;3-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-5-[(3-methyl-5-oxo-1H-pyrazol-4-id-4-yl)azo]benzenesulfonic acid;cobalt IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tetrasodium;7-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-hydroxy-6-nitro-4-sulfo-1-naphthalenyl)azo]-2-naphthalenesulfonic acid;3-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-5-[(3-methyl-5-oxo-1H-pyrazol-4-id-4-yl)azo]benzenesulfonic acid;cobalt IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tetrasodium;7-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-hydroxy-6-nitro-4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid;3-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-5-[(3-methyl-5-oxo-1<I>H</I>-pyrazol-4-id-4-yl)diazenyl]benzenesulfonic acid;cobalt IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tetrasodium;7-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-hydroxy-6-nitro-4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid;3-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-5-[(3-methyl-5-oxo-1H-pyrazol-4-id-4-yl)diazenyl]benzenesulfonic acid;cobalt IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tetrasodium;3-[[4-chloranyl-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-5-[(3-methyl-5-oxidanylidene-1H-pyrazol-4-id-4-yl)diazenyl]-4-oxidanyl-benzenesulfonic acid;7-[[4-chloranyl-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3-[(6-nitro-2-oxidanyl-4-sulfo-naphthalen-1-yl)diazenyl]-4-oxidanyl-naphthalene-2-sulfonic acid;cobalt IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tetrasodium;7-[[4-chloro-6-(2-hydroxyethylamino)-s-triazin-2-yl]amino]-4-hydroxy-3-[(2-hydroxy-6-nitro-4-sulfo-1-naphthyl)azo]naphthalene-2-sulfonic acid;3-[[4-chloro-6-(2-hydroxyethylamino)-s-triazin-2-yl]amino]-4-hydroxy-5-[(3-keto-5-methyl-2-pyrazolin-4-id-4-yl)azo]besylic acid;cobalt InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H19ClN8O11S2.C15H15ClN9O6S.Co.4Na/c26-23-29-24(27-5-6-35)31-25(30-23)28-12-1-3-14-11(7-12)8-19(47(43,44)45)21(22(14)37)33-32-20-15-4-2-13(34(38)39)9-16(15)18(10-17(20)36)46(40,41)42;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;;;;;/h1-4,7-10,35-37H,5-6H2,(H,40,41,42)(H,43,44,45)(H2,27,28,29,30,31);4-5,26-27H,2-3H2,1H3,(H,25,28)(H,29,30,31)(H2,17,18,19,20,21);;;;;/q;-1;;4*+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IQPBNQLMRUPTAE-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1340.978047 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C40H34Cl2CoN17Na4O17S3+3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1342.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NNC(=O)[C-]1N=NC2=CC(=CC(=C2O)NC3=NC(=NC(=N3)NCCO)Cl)S(=O)(=O)O.C1=CC2=C(C(=C(C=C2C=C1NC3=NC(=NC(=N3)NCCO)Cl)S(=O)(=O)O)N=NC4=C5C=CC(=CC5=C(C=C4O)S(=O)(=O)O)[N+](=O)[O-])O.[Na+].[Na+].[Na+].[Na+].[Co] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NNC(=O)[C-]1N=NC2=CC(=CC(=C2O)NC3=NC(=NC(=N3)NCCO)Cl)S(=O)(=O)O.C1=CC2=C(C(=C(C=C2C=C1NC3=NC(=NC(=N3)NCCO)Cl)S(=O)(=O)O)N=NC4=C5C=CC(=CC5=C(C=C4O)S(=O)(=O)O)[N+](=O)[O-])O.[Na+].[Na+].[Na+].[Na+].[Co] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 552 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1340.978047 84 0 0 0 0 0 0 0 7 930