71301409 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 27 17 17 16 16 11 11 11 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 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 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 6 1 7 1 8 1 1 1 1 1 1 1 2 3 4 4 4 4 5 5 5 5 9 10 11 11 12 12 13 14 19 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 35 36 36 36 37 38 39 39 39 40 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 48 49 50 51 52 53 54 59 59 59 60 60 60 63 64 67 67 67 68 68 68 9 10 11 12 13 14 61 62 9 15 16 43 10 17 18 44 69 70 39 71 40 72 41 42 65 66 45 55 85 46 56 86 27 47 87 28 48 88 49 57 50 58 59 89 60 90 55 57 56 58 55 61 56 62 57 61 58 62 37 65 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9.1667 4.1667 8.125 3.125 9.1667 4.1667 6.25 1.25 8.75 3.75 5.8333 0.8333 7.5 2.5 8.75 3.75 6.25 1.25 9.375 4.375 9.1667 4.1667 5.625 0.625 6.9543 4.4836 1.9543 -0.5164 7.0038 4.4818 2.0038 -0.5182 7.7211 2.7211 10.5167 5.5167 7.5 2.5 6.5 1.5 7.5 2.5 4.5049 -0.4951 7.5 2.5 8.0946 9.8076 10.6555 3.0946 4.8076 5.6554 0 0 0 -16 -16 0 0 0 -17.8 -17.8 -14.35 -14.35 -14.15 -14.15 -18 -18.35 -18 -18.35 -24.35 -24.35 -8.35 -8.35 -16.15 -16.15 -7.8 -7.8 -18.35 -18.35 -8.15 -8.15 -4.35 -4.35 -4.15 -4.15 -24.15 -24.15 -23.8 -23.8 -12.35 -12.35 -12.15 -12.15 -14 -14 -10.35 -10.35 -13.8 -13.8 -9.8 -9.8 -15.8 -15.8 -11.8 -11.8 -6.35 -6.35 -6.15 -6.15 -20.35 -20.35 -2.35 -2.35 -22.15 -22.15 -22.35 -22.35 -24 -24 -19.8 -19.8 -16.35 -16.35 -13.1051 -12.2799 -13.1051 -12.2799 -11.0258 -10.35 -11.0258 -10.35 -17.0898 -17.0898 -11.7362 -11.7362 -10.15 -10.15 -18.15 -18.15 -20.15 -20.15 -20.599 -20.599 -26.35 -26.35 -24.4326 -25.2805 -23.5674 -24.4326 -25.2805 -23.5674 8 8 8 8 8 8 8 8 8 8 8 8 3 3 29 29 30 30 31 31 32 32 33 33 34 34 59 60 55 57 56 58 55 61 56 62 57 61 58 62 27 28 3 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2180 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 28 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BFC306600001000000000000000000001020000002C588100000010200001E000001E0618080000082CE1C006031006EA1282A801A5727470500009200282132881B800588A58100089000000000898021881820000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 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 IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 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 IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 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 IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 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 IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 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 IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 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 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 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+;;;; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XHPONESEDWQXRN-SIYNRQRNSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1098.029058 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H32Cl2CoN18Na3O12S2+3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1099.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 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] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 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] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 457 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1098.029058 68 2 0 2 2 2 0 0 6 -1