71301353 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 29 17 16 16 16 11 11 11 8 8 8 8 8 8 8 8 8 8 8 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 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 2 3 3 3 3 4 4 4 4 5 5 5 5 9 10 11 11 12 13 20 20 20 21 22 22 22 23 23 23 24 24 25 25 26 26 27 27 28 28 29 29 31 31 32 33 33 34 34 35 36 36 37 38 39 39 40 40 41 41 42 43 44 44 45 46 46 47 47 48 51 51 51 9 10 11 12 13 52 9 14 15 29 10 16 17 31 12 18 19 39 53 54 27 55 56 28 21 32 61 30 43 49 51 42 50 68 49 50 49 52 50 52 32 34 30 33 30 36 35 38 35 37 40 38 57 58 37 59 41 60 42 44 45 62 43 63 46 45 47 64 65 48 66 48 67 69 70 71 72 6 6 6 6 6 1 1 2 2 1 1 2 2 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 2 2 1 1 1 1 2 2 1 1 2 1 2 1 1 1 1 1 1 1 2 2 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 21 -1 20 30 28 29 1 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 0.6 1.8 1 5 3 3 4.2 5.4 0.75 1 1 2.5 5 2.25 3.75 3 5 3.5 4.5 4.5 5.25 1 5 3 1.5 4.5 1.5 3 1 3 5 1.5 1.5 3 4.5 0.5 0.6 3 3.75 1.8 0.75 3.75 2.25 4.2 2.25 5.25 5.5 5.4 1.5 4.5 0.75 3 1.5 3 1 5 4.3733 5.6517 -0.9536 2.4957 4.5 3.2356 -0.6285 5.5602 3.7016 6.6312 5.9312 5.25 6.8579 -0.6992 0.5688 2.1992 0 0 -20.35 -31.8 -13.8 0 0 0 -22.35 -34.35 -30.35 -15.8 -19.8 -22.15 -21.8 -34.15 -33.8 -16 -16.35 -24.15 -22 -8.35 -7.8 -8.15 -4.35 -4.15 -28.35 -18.15 -18.35 -20.15 -29.8 -26.35 -16.15 -30.15 -28.15 -16.35 -14.35 -32.15 -11.8 -14.15 -12.35 -9.8 -10.15 -14 -12.15 -12 -16.15 -14.35 -6.35 -6.15 -10.35 -2.35 -24.35 -36.35 -32.35 -17.8 -29.6528 -27.2519 -16.4922 -33.5207 -26.15 -14.4188 -11.8676 -13.468 -12.3113 -11.5252 -17.5454 -10 -14.263 -10.1688 -11.7993 -10.5312 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 24 24 25 25 26 26 27 27 31 31 32 33 33 34 37 39 39 40 41 42 43 44 46 47 49 50 49 52 50 52 32 34 35 38 35 37 40 38 41 42 44 45 43 46 45 47 48 48 3 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1600 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 18 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BBC306400000400000000000000000000000000003C60C102000012244081D400001E06180800000C0C81D80433D787EA1282A803A4726470D2044925228019881D2F6CD88A2E32D29D9384710C6CD81348D9A798C9809E88800040201011001100008040202200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 trisodium;(3Z)-7-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]-methyl-amino]-3-[(2-hydroxy-5-sulfo-phenyl)hydrazono]-4-oxo-naphthalene-2-sulfonic acid;copper IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 trisodium;(3Z)-7-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]-methylamino]-3-[(2-hydroxy-5-sulfophenyl)hydrazinylidene]-4-oxo-2-naphthalenesulfonic acid;copper IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 trisodium;(3<I>Z</I>)-7-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]-methylamino]-3-[(2-hydroxy-5-sulfophenyl)hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid;copper IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 trisodium;(3Z)-7-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]-methylamino]-3-[(2-hydroxy-5-sulfophenyl)hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid;copper IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 trisodium;(3Z)-7-[[4-chloranyl-6-[(2-sulfophenyl)amino]-1,3,5-triazin-2-yl]-methyl-amino]-4-oxidanylidene-3-[(2-oxidanyl-5-sulfo-phenyl)hydrazinylidene]naphthalene-2-sulfonic acid;copper IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 trisodium;(3Z)-7-[[4-chloro-6-(2-sulfoanilino)-s-triazin-2-yl]-methyl-amino]-3-[(2-hydroxy-5-sulfo-phenyl)hydrazono]-4-keto-naphthalene-2-sulfonic acid;copper InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H20ClN7O11S3.Cu.3Na/c1-34(26-30-24(27)29-25(31-26)28-17-4-2-3-5-20(17)47(40,41)42)14-6-8-16-13(10-14)11-21(48(43,44)45)22(23(16)36)33-32-18-12-15(46(37,38)39)7-9-19(18)35;;;;/h2-12,32,35H,1H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,28,29,30,31);;;;/q;;3*+1/b33-22+;;;; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YWTSSXUZXAYSFE-SUNHTEQPSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 868.906051 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H20ClCuN7Na3O11S3+3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 870.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C1=CC2=C(C=C1)C(=O)C(=NNC3=C(C=CC(=C3)S(=O)(=O)O)O)C(=C2)S(=O)(=O)O)C4=NC(=NC(=N4)NC5=CC=CC=C5S(=O)(=O)O)Cl.[Na+].[Na+].[Na+].[Cu] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C1=CC2=C(C=C1)C(=O)/C(=N/NC3=C(C=CC(=C3)S(=O)(=O)O)O)/C(=C2)S(=O)(=O)O)C4=NC(=NC(=N4)NC5=CC=CC=C5S(=O)(=O)O)Cl.[Na+].[Na+].[Na+].[Cu] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 304 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 868.906051 52 0 0 0 1 1 0 0 5 20