5904246 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 16 16 16 16 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 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 2 2 2 2 3 3 3 3 4 4 4 4 5 6 7 8 9 10 19 19 20 20 21 21 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 28 28 29 29 30 30 31 32 33 34 35 36 39 39 40 40 41 42 43 44 45 45 45 46 46 47 47 48 48 49 49 50 50 51 52 53 53 54 54 55 56 57 57 57 58 58 58 7 11 12 29 8 13 14 30 9 15 16 41 10 17 18 42 37 38 83 84 85 86 21 31 22 32 47 71 48 72 35 73 74 36 75 76 27 35 37 28 36 38 33 39 34 40 31 33 32 34 37 38 59 60 43 44 41 61 42 62 43 44 63 64 46 51 53 52 54 49 55 50 56 51 57 52 58 65 66 55 67 56 68 69 70 77 78 79 80 81 82 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 2 2 1 2 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 19 -1 21 31 37 29 2 1 20 -1 22 32 38 30 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 5.0223 14.5486 2.8703 19.4448 7.2544 15.9146 4.1563 14.0486 2.0024 20.3089 4.5223 5.8884 15.4146 13.6826 3.367 2.3737 19.9481 18.9414 7.2544 14.1826 7.2544 13.3166 6.4102 17.663 5.5223 16.7807 4.6563 16.7807 5.5223 15.0486 6.3884 15.0486 4.6563 15.9146 5.5384 17.6746 6.3884 15.9146 3.7463 17.6746 3.7383 18.5807 4.6404 18.5807 9.8525 10.7185 8.1204 12.4505 8.1204 11.5845 8.9864 10.7185 9.8525 11.5845 8.9864 12.4505 7.2544 11.5845 4.1194 15.9146 3.213 17.6674 4.6428 19.1164 8.9864 10.1816 10.3894 11.5845 8.9864 12.9875 6.9444 13.0066 6.4173 6.9435 18.1964 17.1226 7.5644 6.7174 6.9444 12.2045 11.5845 10.9645 3.6194 14.3586 2 20.847 -0.6876 4.8124 -5.0987 4.4705 -3.5536 1.4464 -1.1876 5.6784 -5.5954 4.9739 0.1784 -0.1876 5.3124 4.3125 -5.9667 -4.2308 3.6064 5.3346 -1.5536 2.4464 -0.5536 2.9464 -5.0851 1.4118 -3.5536 2.9464 -3.0536 3.9464 -1.5536 3.9464 -2.0536 2.9464 -2.0536 4.4464 -4.5951 2.4117 -3.0536 2.4464 -3.5605 4.481 -4.6021 3.9672 -5.1229 2.9256 0.9464 1.4464 -0.0536 2.4464 0.9464 2.9464 1.4464 2.4464 -0.0536 0.9464 -0.5536 1.4464 1.4464 3.9464 -1.7436 5.0664 -3.2443 5.101 -5.7429 2.6135 2.0664 2.7564 -0.3636 0.3264 -1.1736 1.1364 -0.0167 3.4833 -5.705 -4.7689 1.0956 1.108 1.9833 1.7564 0.9094 3.9464 4.5664 3.9464 -0.8776 6.2154 -6.2154 4.6659 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 25 25 26 26 27 28 35 36 39 40 41 42 45 45 46 46 47 47 48 48 49 50 53 54 27 35 28 36 39 40 43 44 41 42 43 44 51 53 52 54 49 55 50 56 51 52 55 56 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2080 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 20 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07FBC007000000000000000000000000000000000003060C1820000000000815400001E04180800000C0C81D80032C180620082A803A4724070D204402402001888192064D808203A80959180218460980008C9471888C08E980002C0201200003000058040240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3Z)-5-amino-3-[[4-[4-[(2Z)-2-(8-amino-1-oxo-3,6-disulfo-2-naphthylidene)hydrazino]-3-methyl-phenyl]-2-methyl-phenyl]hydrazono]-4-oxo-naphthalene-2,7-disulfonic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3Z)-5-amino-3-[[4-[4-[(2Z)-2-(8-amino-1-oxo-3,6-disulfo-2-naphthalenylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3<I>Z</I>)-5-amino-3-[[4-[4-[(2<I>Z</I>)-2-(8-amino-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3Z)-5-amino-3-[[4-[4-[(2Z)-2-(8-amino-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3Z)-5-azanyl-3-[[4-[4-[(2Z)-2-(8-azanyl-1-oxidanylidene-3,6-disulfo-naphthalen-2-ylidene)hydrazinyl]-3-methyl-phenyl]-2-methyl-phenyl]hydrazinylidene]-4-oxidanylidene-naphthalene-2,7-disulfonic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3Z)-5-amino-3-[[4-[4-[(N'Z)-N'-(8-amino-1-keto-3,6-disulfo-2-naphthylidene)hydrazino]-3-methyl-phenyl]-2-methyl-phenyl]hydrazono]-4-keto-naphthalene-2,7-disulfonic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C34H28N6O14S4/c1-15-7-17(3-5-25(15)37-39-31-27(57(49,50)51)11-19-9-21(55(43,44)45)13-23(35)29(19)33(31)41)18-4-6-26(16(2)8-18)38-40-32-28(58(52,53)54)12-20-10-22(56(46,47)48)14-24(36)30(20)34(32)42/h3-14,37-38H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b39-31+,40-32+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RUAZVLYSJWBVRB-UTKMUYHOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 872.05463428 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C34H28N6O14S4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 872.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C=CC(=C1)C2=CC(=C(C=C2)NN=C3C(=CC4=C(C3=O)C(=CC(=C4)S(=O)(=O)O)N)S(=O)(=O)O)C)NN=C5C(=CC6=C(C5=O)C(=CC(=C6)S(=O)(=O)O)N)S(=O)(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N/N=C\3/C(=O)C4=C(C=C3S(=O)(=O)O)C=C(C=C4N)S(=O)(=O)O)C)N/N=C\5/C(=O)C6=C(C=C5S(=O)(=O)O)C=C(C=C6N)S(=O)(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 386 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 872.05463428 58 0 0 0 2 2 0 0 1 -1