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53 2 1 38 -1 36 62 58 54 2 1 1 5 255 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 0.75 2.25 3.75 0.75 6.75 1 7 5.25 6.75 8.25 9.75 11.25 0.5 6.5 0.75 6.75 3.75 9.75 5 11 1.5 2.5 7.5 8.5 2.25 3.75 8.25 9.75 3 9 1.8 7.8 0.75 6.75 4.5 10.5 5.25 11.25 2.25 8.25 5 11 3 9 4.5 10.5 1.5 7.5 1 7 4.5 10.5 4.5 10.5 1.5 7.5 1.5 7.5 1.5 7.5 3 9 5.25 11.25 5.4 11.4 2.25 8.25 4.2 10.2 3.5 9.5 5.25 11.25 5.5 11.5 3.75 9.75 3 9 5 11 5 11 3 9 3 9 3.75 9.75 4.5 10.5 1.5 7.5 3 9 0.75 6.75 1 7 1 7 1.5 7.5 4.5 10.5 6.009 12.009 1.7031 7.7031 4.5 10.5 6.1189 12.1189 4.341 10.3409 2.3827 8.3827 5.5866 11.5866 5.5512 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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 43 43 44 44 45 45 46 46 47 47 48 48 51 51 52 52 55 55 56 56 63 63 64 64 67 68 69 69 70 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 87 88 91 93 92 94 91 95 92 96 93 95 94 96 59 63 60 64 59 67 60 68 71 75 72 76 71 72 73 77 74 78 79 80 81 82 83 84 87 88 85 86 89 90 85 86 89 90 5 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3580 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 36 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE307600001000000000000000000000000000003C78C1820489000048C1F400001E061C0800000C0CE1D80631D7C6FA5282A903A4726770D2044920228039889D2D4CD88A7E229299939070006CD81318D90790C0B00E980001C4001811003000038800302200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 pentasodium;(2E)-6-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(1-hydroxy-3-sulfo-2-naphthyl)hydrazono]-7-nitro-3-oxo-naphthalene-1-sulfonic acid;cobalt IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 pentasodium;(2E)-6-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(1-hydroxy-3-sulfo-2-naphthalenyl)hydrazinylidene]-7-nitro-3-oxo-1-naphthalenesulfonic acid;cobalt IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 pentasodium;(2<I>E</I>)-6-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(1-hydroxy-3-sulfonaphthalen-2-yl)hydrazinylidene]-7-nitro-3-oxonaphthalene-1-sulfonic acid;cobalt IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 pentasodium;(2E)-6-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(1-hydroxy-3-sulfonaphthalen-2-yl)hydrazinylidene]-7-nitro-3-oxonaphthalene-1-sulfonic acid;cobalt IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 pentasodium;(2E)-6-[[4-chloranyl-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-7-nitro-3-oxidanylidene-2-[(1-oxidanyl-3-sulfo-naphthalen-2-yl)hydrazinylidene]naphthalene-1-sulfonic acid;cobalt IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 pentasodium;(2E)-6-[[4-chloro-6-(2-hydroxyethylamino)-s-triazin-2-yl]amino]-2-[(1-hydroxy-3-sulfo-2-naphthyl)hydrazono]-3-keto-7-nitro-naphthalene-1-sulfonic acid;cobalt InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/2C25H19ClN8O11S2.Co.5Na/c2*26-23-29-24(27-5-6-35)31-25(30-23)28-15-7-12-8-17(36)19(22(47(43,44)45)14(12)10-16(15)34(38)39)32-33-20-18(46(40,41)42)9-11-3-1-2-4-13(11)21(20)37;;;;;;/h2*1-4,7-10,33,35,37H,5-6H2,(H,40,41,42)(H,43,44,45)(H2,27,28,29,30,31);;;;;;/q;;;5*+1/b2*32-19+;;;;;; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CUWJIXLLLFVTCG-LPDHDLNGSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1585.942687 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C50H38Cl2CoN16Na5O22S4+5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1588.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C=C(C(=C2O)NN=C3C(=O)C=C4C=C(C(=CC4=C3S(=O)(=O)O)[N+](=O)[O-])NC5=NC(=NC(=N5)NCCO)Cl)S(=O)(=O)O.C1=CC=C2C(=C1)C=C(C(=C2O)NN=C3C(=O)C=C4C=C(C(=CC4=C3S(=O)(=O)O)[N+](=O)[O-])NC5=NC(=NC(=N5)NCCO)Cl)S(=O)(=O)O.[Na+].[Na+].[Na+].[Na+].[Na+].[Co] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C(C(=CC2=C1)S(=O)(=O)O)N/N=C\3/C(=C4C(=CC3=O)C=C(C(=C4)[N+](=O)[O-])NC5=NC(=NC(=N5)NCCO)Cl)S(=O)(=O)O)O.C1=CC=C2C(=C(C(=CC2=C1)S(=O)(=O)O)N/N=C\3/C(=C4C(=CC3=O)C=C(C(=C4)[N+](=O)[O-])NC5=NC(=NC(=N5)NCCO)Cl)S(=O)(=O)O)O.[Na+].[Na+].[Na+].[Na+].[Na+].[Co] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 632 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1585.942687 100 0 0 0 2 2 0 0 8 -1