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106 107 108 109 110 111 112 113 114 115 116 117 118 11.0263 3.732 6.3301 11.0263 5.4641 2 13.3353 23.7108 12.3923 7.1962 10.5263 11.8923 10.1603 2.866 3.232 4.232 5.4641 6.8301 5.8301 22.8467 21.9749 12.4674 13.3276 6.3301 10.6603 9.7942 5.4641 6.3301 15.9224 8.1161 16.7904 8.12 20.2467 11.5917 18.5263 8.1277 13.2583 13.2583 5.4641 6.3301 11.5263 11.5263 12.3923 12.3923 4.5981 5.4641 4.5981 6.3301 14.1523 14.1523 7.1962 7.1962 7.2401 5.448 8.9282 15.0583 15.0583 8.0622 7.2482 6.3301 8.0622 6.3461 8.9282 6.3301 5.4641 7.1962 5.4641 7.1962 17.6545 8.9879 18.5224 8.9918 19.3827 17.6506 10.7238 9.852 19.3865 9.8597 18.5147 10.7199 21.1147 11.5956 21.9788 12.4635 12.3923 4.0611 14.1451 14.1451 7.7734 4.9076 15.5941 8.0622 5.7932 8.0622 6.3437 9.4651 9.4842 4.9272 7.7331 6.8671 4.9272 7.7331 17.1125 9.8496 19.9246 9.8621 18.5123 11.2557 20.2444 12.1275 19.0644 17.9905 8.1301 7.5895 21.515 20.718 10.9846 11.3858 8.5795 -0.7865 6.7135 10.3116 8.2135 -0.7865 -10.3116 4.6593 5.2135 -0.7865 9.4455 9.0795 8.0796 -0.2865 -1.6526 0.0795 7.2135 7.5795 5.8474 5.1626 3.666 -9.8149 -8.3116 4.7135 6.2135 6.7135 0.2135 0.7135 6.1893 -4.3316 6.686 -5.3316 4.6726 -7.3182 7.6793 -7.3316 6.7135 7.7135 -2.7865 -2.2865 7.7135 6.7135 8.2135 6.2135 -1.2865 -0.7865 -2.2865 -1.2865 6.1788 8.2481 5.2135 6.2135 -2.7934 -3.828 6.2135 6.6927 7.7343 6.7135 -3.835 3.7135 4.7135 -4.3558 5.2135 1.7135 3.2135 3.2135 2.2135 2.2135 6.1826 -5.8283 6.6793 -6.8283 5.176 5.1827 -6.8216 -5.3249 6.176 -7.3249 4.6793 -5.8216 5.1693 -8.3182 4.666 -8.8149 8.8335 -2.5965 5.5589 8.8681 -2.4772 -4.1318 8.0464 7.3335 5.0235 4.0935 -4.9758 4.9035 7.2504 3.5235 3.5235 0.4035 1.9035 1.9035 4.8747 -4.705 6.4839 -7.9449 4.0593 -5.5095 4.0526 -7.0062 7.9872 7.9914 -7.9516 -7.0237 5.6427 5.6458 -8.2129 -8.9017 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 37 37 38 39 39 40 49 50 51 51 52 53 54 55 55 56 59 60 60 61 64 64 65 66 69 69 70 70 71 72 73 73 74 75 75 76 38 49 50 40 54 53 56 57 52 61 58 59 62 58 63 57 62 65 66 63 67 68 67 68 71 74 72 76 77 78 77 79 79 78 80 80 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2760 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 7 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFC306000000000000000000000000000000000003060C1830000000000815400001E04180000000C0CC1D80430C982E20002AA03A4F24870D2044025020018889DA874D80A6072C0D5F184210C609800D8C9871C88808E88008040241001201001008048200240000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 pentasodium;2-[3-amino-4-[[(7E)-7-[[4-[4-[(2Z)-2-[7-[2-amino-4-(carboxylatomethylamino)phenyl]azo-1-oxo-3-sulfonato-2-naphthylidene]hydrazino]-2-sulfonato-anilino]phenyl]hydrazono]-8-oxo-6-sulfonato-2-naphthyl]azo]anilino]acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 pentasodium;2-[3-amino-4-[[(7E)-7-[[4-[4-[(2Z)-2-[7-[2-amino-4-(carboxylatomethylamino)phenyl]azo-1-oxo-3-sulfonato-2-naphthalenylidene]hydrazinyl]-2-sulfonatoanilino]phenyl]hydrazinylidene]-8-oxo-6-sulfonato-2-naphthalenyl]azo]anilino]acetate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 pentasodium;2-[3-amino-4-[[(7<I>E</I>)-7-[[4-[4-[(2<I>Z</I>)-2-[7-[[2-amino-4-(carboxylatomethylamino)phenyl]diazenyl]-1-oxo-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]-2-sulfonatoanilino]phenyl]hydrazinylidene]-8-oxo-6-sulfonatonaphthalen-2-yl]diazenyl]anilino]acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 pentasodium;2-[3-amino-4-[[(7E)-7-[[4-[4-[(2Z)-2-[7-[[2-amino-4-(carboxylatomethylamino)phenyl]diazenyl]-1-oxo-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]-2-sulfonatoanilino]phenyl]hydrazinylidene]-8-oxo-6-sulfonatonaphthalen-2-yl]diazenyl]anilino]acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 pentasodium;2-[[3-azanyl-4-[[(7E)-7-[[4-[[4-[(2Z)-2-[7-[[2-azanyl-4-[(2-oxidanidyl-2-oxidanylidene-ethyl)amino]phenyl]diazenyl]-1-oxidanylidene-3-sulfonato-naphthalen-2-ylidene]hydrazinyl]-2-sulfonato-phenyl]amino]phenyl]hydrazinylidene]-8-oxidanylidene-6-sulfonato-naphthalen-2-yl]diazenyl]phenyl]amino]ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 pentasodium;2-[3-amino-4-[[(7E)-7-[[4-[4-[(N'Z)-N'-[7-[2-amino-4-(carboxylatomethylamino)phenyl]azo-1-keto-3-sulfonato-2-naphthylidene]hydrazino]-2-sulfonato-anilino]phenyl]hydrazono]-8-keto-6-sulfonato-2-naphthyl]azo]anilino]acetate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C48H39N13O15S3.5Na/c49-35-19-28(51-22-43(62)63)9-12-37(35)58-55-30-3-1-24-15-41(78(71,72)73)45(47(66)33(24)17-30)60-54-27-7-5-26(6-8-27)53-39-14-11-32(21-40(39)77(68,69)70)57-61-46-42(79(74,75)76)16-25-2-4-31(18-34(25)48(46)67)56-59-38-13-10-29(20-36(38)50)52-23-44(64)65;;;;;/h1-21,51-54,57H,22-23,49-50H2,(H,62,63)(H,64,65)(H,68,69,70)(H,71,72,73)(H,74,75,76);;;;;/q;5*+1/p-5/b58-55?,59-56?,60-45-,61-46+;;;;; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QKFNIEXDDYRRLM-JHVSZZQGSA-I Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1243.0947924 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C48H34N13Na5O15S3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1244.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1NC2=C(C=C(C=C2)NN=C3C(=CC4=C(C3=O)C=C(C=C4)N=NC5=C(C=C(C=C5)NCC(=O)[O-])N)S(=O)(=O)[O-])S(=O)(=O)[O-])NN=C6C(=CC7=C(C6=O)C=C(C=C7)N=NC8=C(C=C(C=C8)NCC(=O)[O-])N)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1NC2=C(C=C(C=C2)N/N=C/3\C(=CC4=C(C3=O)C=C(C=C4)N=NC5=C(C=C(C=C5)NCC(=O)[O-])N)S(=O)(=O)[O-])S(=O)(=O)[O-])N/N=C\6/C(=CC7=C(C6=O)C=C(C=C7)N=NC8=C(C=C(C=C8)NCC(=O)[O-])N)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 498 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1243.0947924 84 0 0 0 2 2 0 0 6 970