71301429 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 27 17 17 17 17 16 16 16 16 16 16 11 11 11 11 9 9 9 9 8 8 8 8 8 8 8 8 8 8 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 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 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 1 1 1 1 1 12 1 13 1 14 1 15 1 64 -1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 16 17 18 19 20 21 22 23 24 25 26 26 27 27 28 28 29 42 42 43 43 43 44 45 46 46 47 48 48 48 49 49 49 50 50 50 51 51 52 52 52 53 53 53 54 54 55 55 56 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 67 67 68 68 69 69 70 70 71 73 73 74 74 75 75 75 76 76 77 77 78 79 79 80 80 81 81 82 82 83 84 85 86 87 87 88 89 90 91 92 92 93 94 95 95 96 96 97 97 98 98 99 99 100 100 101 101 102 102 106 106 107 107 112 113 116 117 20 21 22 23 24 25 26 27 28 64 111 115 116 117 20 30 31 70 21 32 33 73 22 34 35 74 23 36 37 77 24 38 39 81 25 40 41 82 118 119 120 121 122 123 124 125 126 127 67 128 68 129 69 130 66 45 64 44 66 92 65 71 47 72 78 90 105 145 93 108 152 94 109 153 105 108 103 112 156 104 113 157 105 111 108 111 110 114 158 109 114 109 115 114 115 112 120 113 121 118 120 119 121 65 66 75 72 76 71 79 78 80 72 88 83 83 84 85 86 131 132 133 87 90 89 91 85 84 134 86 135 93 95 94 96 136 137 138 139 88 89 140 141 91 142 97 98 99 100 101 143 102 144 106 146 107 147 103 148 104 149 103 150 104 151 110 154 110 155 116 117 118 119 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 2 1 2 1 2 2 1 2 1 1 1 1 2 1 2 1 2 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 2 2 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 7.0256 12.6685 1.1057 6.8638 10.4407 7.294 8.4653 5.7842 9.4645 6.75 8.9107 16.1357 16.1357 6.4637 19.3441 5.0455 10.1434 3.6027 13.5691 7.1802 7.9653 6.0448 8.258 6.651 8.1526 7.6684 7.3548 6.0408 4.8198 8.2265 8.278 9.3087 9.0741 4.9039 4.8907 9.6939 10.3833 6.0138 5.8623 9.9029 9.8324 5.5859 2.2031 3.3199 5.7596 6.0408 5.1748 10.4039 9.2992 8.3206 9.7036 7.0515 12.3021 11.7023 11.2199 3.1764 5.9252 2.8109 0.5526 5.3271 12.9356 4.3241 11.8563 6.0859 4.6703 4.9873 7.6684 7.1812 5.1748 7.3667 6.5256 7.0256 8.2917 6.5171 4.0617 8.6969 10.6438 4.8328 8.392 6.1977 7.304 9.2056 7.5256 9.438 5.4899 6.8734 9.0607 8.3911 10.0297 9.3387 10.3019 1.459 8.2099 9.0003 6.3724 10.5688 1.3464 1.1804 8.0933 10.1441 6.294 11.7338 7.1454 11.5201 11.2439 0.6107 1.402 10.3689 7.2512 2.0961 11.6938 6.1424 12.1535 4.5081 1.5698 6.0485 11.2228 5.1394 11.0742 4.418 12.787 7.7832 8.5759 5.4864 8.8779 6.0361 8.3389 7.5607 7.9725 5.5659 4.5536 3.6844 3.5698 8.3195 6.403 7.7377 10.0577 5.2712 7.4835 8.6009 10.2569 10.6997 5.8583 10.6515 10.9305 1.5201 0.5605 8.5943 10.0472 5.7335 12.3091 9.3245 8.8036 0 0.8163 7.557 12.8792 2.8648 9.0908 11.2547 2.5151 17.2739 2.4927 6.7503 10.2988 7.8822 7.6103 11.2338 7.0342 8.7326 11.941 20.6736 10.3368 18.1069 0.5149 14.9576 0 7.9229 9.4328 8.8564 8.3718 10.1318 8.2315 8.3247 10.103 9.2644 11.1349 6.3891 6.9283 9.7615 11.0922 7.4078 8.3312 8.5837 7.2154 11.9106 10.7735 7.1591 6.6463 10.2988 8.1968 9.0691 11.2836 6.385 6.885 8.198 13.021 3.0024 10.5756 15.2827 3.2241 9.9251 12.0312 2.0488 1.5724 2.9528 4.2245 15.1202 1.6121 16.5323 0.2574 9.4328 9.499 10.149 7.3247 11.0878 8.7644 5.5745 11.9264 6.5587 11.2836 7.1895 10.2924 7.1597 6.8072 7.8247 14.3068 8.9611 12.1915 5.6481 11.9264 12.7588 7.0166 8.1683 6.1836 5.3857 6.0449 7.8988 7.7244 6.9907 12.8267 4.2459 12.6535 6.2143 9.43 5.6012 13.8599 3.3127 13.6903 5.3079 14.2872 3.8473 8.9181 8.3866 4.2015 12.7383 2.0726 2.966 11.0315 15.6993 2.2352 1.5641 3.4009 16.6948 1.8695 17.1114 0.8806 15.5367 0.6232 7.7786 9.5404 9.1259 8.3582 10.0527 8.8229 8.9353 10.049 9.6629 10.6698 10.7844 9.9151 14.9225 9.5461 12.509 12.7382 6.4364 8.2783 4.8023 5.468 8.2 12.307 6.8288 7.8708 10.0252 5.6139 14.2251 2.7003 13.9554 5.5391 13.6405 2.6136 8.4935 3.998 15.6418 3.4509 1.5127 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 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 51 51 54 54 55 55 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 67 67 68 68 69 69 70 70 71 73 73 74 74 76 76 77 77 78 79 80 81 81 82 82 87 87 90 92 92 93 94 95 96 97 98 99 100 101 102 106 107 112 113 116 117 44 66 65 105 108 105 111 108 111 109 114 109 115 114 115 112 120 113 121 118 120 119 121 65 66 72 76 71 79 78 80 72 88 83 83 84 85 86 87 90 89 91 85 84 86 93 95 94 96 88 89 91 97 98 99 100 101 102 106 107 103 104 103 104 110 110 116 117 118 119 3 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4190 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 48 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 15 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FFFF07700001000000000000000000001000000003C78F1E3048812244891FE00001F06180800000C0E81DA2833F7D6C81282AA0327727470D284692122A01B983DB76C988A6E72D2D9D3D4740C6EDC1BC8D82790C0B00E988481C4241A11003109038848342200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tetrasodium;5-[[4-chloro-6-[5-[(5-chloro-2,6-difluoro-pyrimidin-4-yl)amino]-2-sulfo-anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-(2-hydroxy-5-sulfo-phenyl)azo-naphthalene-2,7-disulfonic acid;4-[(5-chloro-2,6-difluoro-pyrimidin-4-yl)amino]-2-[[4-chloro-6-[4-[4-(2-hydroxy-5-sulfo-phenyl)azo-3-methyl-5-oxo-pyrazol-4-id-1-yl]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;cobalt IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tetrasodium;5-[[4-chloro-6-[5-[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]-2-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-(2-hydroxy-5-sulfophenyl)azonaphthalene-2,7-disulfonic acid;4-[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]-2-[[4-chloro-6-[4-[4-(2-hydroxy-5-sulfophenyl)azo-3-methyl-5-oxo-1-pyrazol-4-idyl]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;cobalt IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tetrasodium;5-[[4-chloro-6-[5-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid;4-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-[[4-chloro-6-[4-[4-[(2-hydroxy-5-sulfophenyl)diazenyl]-3-methyl-5-oxopyrazol-4-id-1-yl]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;cobalt IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tetrasodium;5-[[4-chloro-6-[5-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid;4-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-[[4-chloro-6-[4-[4-[(2-hydroxy-5-sulfophenyl)diazenyl]-3-methyl-5-oxopyrazol-4-id-1-yl]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;cobalt IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tetrasodium;4-[[5-chloranyl-2,6-bis(fluoranyl)pyrimidin-4-yl]amino]-2-[[4-chloranyl-6-[[4-[3-methyl-5-oxidanylidene-4-[(2-oxidanyl-5-sulfo-phenyl)diazenyl]pyrazol-4-id-1-yl]phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;5-[[4-chloranyl-6-[[5-[[5-chloranyl-2,6-bis(fluoranyl)pyrimidin-4-yl]amino]-2-sulfo-phenyl]amino]-1,3,5-triazin-2-yl]amino]-4-oxidanyl-3-[(2-oxidanyl-5-sulfo-phenyl)diazenyl]naphthalene-2,7-disulfonic acid;cobalt IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tetrasodium;5-[[4-chloro-6-[5-[(5-chloro-2,6-difluoro-pyrimidin-4-yl)amino]-2-sulfo-anilino]-s-triazin-2-yl]amino]-4-hydroxy-3-(2-hydroxy-5-sulfo-phenyl)azo-naphthalene-2,7-disulfonic acid;4-[(5-chloro-2,6-difluoro-pyrimidin-4-yl)amino]-2-[[4-chloro-6-[4-[4-(2-hydroxy-5-sulfo-phenyl)azo-5-keto-3-methyl-2-pyrazolin-4-id-1-yl]anilino]-s-triazin-2-yl]amino]besylic acid;cobalt InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C29H19Cl2F2N12O8S2.C29H18Cl2F2N10O14S4.Co.4Na/c1-12-22(43-42-17-11-16(54(48,49)50)7-8-19(17)46)25(47)45(44-12)15-5-2-13(3-6-15)35-28-39-26(31)40-29(41-28)36-18-10-14(4-9-20(18)55(51,52)53)34-24-21(30)23(32)37-27(33)38-24;30-21-24(32)37-27(33)38-25(21)34-11-1-4-18(60(52,53)54)15(7-11)35-28-39-26(31)40-29(41-28)36-16-9-13(59(49,50)51)5-10-6-19(61(55,56)57)22(23(45)20(10)16)43-42-14-8-12(58(46,47)48)2-3-17(14)44;;;;;/h2-11,46H,1H3,(H,34,37,38)(H,48,49,50)(H,51,52,53)(H2,35,36,39,40,41);1-9,44-45H,(H,34,37,38)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H2,35,36,39,40,41);;;;;/q-1;;;4*+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BYBHMNWIWSWKMX-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1953.836047 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C58H37Cl4CoF4N22Na4O22S6+3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1955.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NN(C(=O)[C-]1N=NC2=C(C=CC(=C2)S(=O)(=O)O)O)C3=CC=C(C=C3)NC4=NC(=NC(=N4)Cl)NC5=C(C=CC(=C5)NC6=C(C(=NC(=N6)F)F)Cl)S(=O)(=O)O.C1=CC(=C(C=C1NC2=C(C(=NC(=N2)F)F)Cl)NC3=NC(=NC(=N3)Cl)NC4=C5C(=CC(=C4)S(=O)(=O)O)C=C(C(=C5O)N=NC6=C(C=CC(=C6)S(=O)(=O)O)O)S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+].[Na+].[Na+].[Co] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NN(C(=O)[C-]1N=NC2=C(C=CC(=C2)S(=O)(=O)O)O)C3=CC=C(C=C3)NC4=NC(=NC(=N4)Cl)NC5=C(C=CC(=C5)NC6=C(C(=NC(=N6)F)F)Cl)S(=O)(=O)O.C1=CC(=C(C=C1NC2=C(C(=NC(=N2)F)F)Cl)NC3=NC(=NC(=N3)Cl)NC4=C5C(=CC(=C4)S(=O)(=O)O)C=C(C(=C5O)N=NC6=C(C=CC(=C6)S(=O)(=O)O)O)S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+].[Na+].[Na+].[Co] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 720 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1951.838997 121 0 0 0 0 0 0 0 7 405