71301434 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 27 17 16 16 11 8 8 8 8 8 8 8 8 8 8 8 8 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 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 5 1 29 -1 1 1 1 1 2 3 3 3 3 4 4 4 4 6 6 7 7 8 8 9 14 14 15 16 17 18 18 18 19 19 20 21 22 22 23 24 24 25 25 26 26 27 27 27 28 28 28 29 29 30 32 32 33 33 34 34 35 35 35 36 37 37 38 39 39 40 41 41 42 42 43 43 44 45 45 46 47 48 48 49 50 50 51 51 52 52 53 54 54 55 55 56 56 57 57 58 59 63 63 63 64 65 65 65 66 66 66 6 7 8 29 60 10 11 24 44 12 13 25 46 32 67 33 68 34 69 31 26 64 61 62 64 20 31 37 21 29 30 36 23 38 40 61 88 62 89 58 90 61 63 91 62 65 92 30 31 35 36 39 38 41 40 42 70 71 72 43 51 52 45 44 73 50 49 74 46 75 47 76 47 48 54 53 77 49 55 78 53 79 56 80 57 81 82 58 83 59 84 60 85 60 86 59 87 93 94 95 66 96 97 98 99 100 101 6 6 6 6 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 2 2 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 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 6.8261 10.336 3.2929 10.9804 7.1815 5.9251 5.8864 7.7658 6.8476 3.4381 3.1477 11.3261 10.6348 3.5918 2.5551 12.5175 4.7204 8.6184 7.9496 9.2419 7.3261 6.3261 7.3261 2.3035 11.9188 4.3503 0.9452 13.6257 7.727 8.691 7.6822 5.7026 5.3864 8.2658 9.0424 6.3261 9.0478 5.56 4.6703 8.0921 4.4132 9.239 5.9605 4.2823 4.7725 10.0421 4.9318 3.791 3.6101 8.8796 10.0446 8.4804 9.8612 4.9856 2.9545 10.474 8.9098 4.1653 3.1429 9.9066 1.9346 12.6873 0.5763 3.7768 14.3942 3.0182 5.3174 5.2664 8.3027 8.4619 9.2602 9.6228 4.2894 4.3126 9.3396 6.3527 4.7075 3.0283 8.7649 10.3964 7.8624 10.3346 5.5722 2.3727 11.092 8.558 2.6695 1.9188 12.0241 4.9353 0.5605 13.731 0 0.3475 1.1525 14.7909 14.8707 13.9975 3.4222 2.5479 2.6142 5.3857 9.9147 2.7256 6.5402 15.8042 4.9518 5.7277 5.7277 6.5017 1.7362 3.715 7.4785 5.6018 11.6687 0.8667 7.8198 12.9825 6.3022 3.9769 5.5204 3.195 8.2213 8.2213 2.5804 6.1945 11.0171 1.5057 6.4887 4.9518 4.6858 5.9508 3.9769 6.5937 6.5937 3.7495 3.195 7.2053 7.5786 3.8375 7.5786 6.2224 6.2224 2.2197 2.8709 8.2603 6.8858 2.0565 7.9116 6.8858 8.2603 7.285 8.0287 7.9116 9.3242 8.6026 8.1881 8.9318 10.0343 9.6711 9.0115 1.651 6.8344 0.5763 12.6514 7.1286 13.303 4.829 5.7278 5.4177 3.5317 3.1691 3.9674 4.3267 5.6106 5.6106 1.7394 1.4785 6.6715 8.8696 6.7745 7.9793 8.312 9.525 8.3883 8.2375 9.4424 10.0715 3.0666 5.5835 11.2224 1.9919 5.8777 0.805 0 0.3475 6.6521 7.5252 7.605 13.7733 13.707 12.8327 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 18 18 20 29 29 32 32 33 33 34 34 36 37 37 38 39 40 41 42 43 44 45 45 46 48 48 50 51 52 54 55 56 57 58 20 31 30 30 31 36 39 38 41 40 42 43 51 52 45 44 50 49 46 47 47 48 54 53 49 55 53 56 57 58 59 60 60 59 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1970 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 19 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFC206400001000000000000000000001000000003060C1830400000040C15400001E061C4800000C0E81D82433CFC2D00202AA0325F25870D204102127003A8899BF6E888A6632D3939394700864DE11C8D80790D0B10EA8044144001210005008828800242000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;1-[4-[1-(4-chlorophenyl)-3-methyl-5-oxo-pyrazol-4-id-4-yl]azo-3-hydroxy-phenyl]sulfonyl-3-methyl-urea;cobalt;[[7-hydroxy-8-[2-hydroxy-4-(methylcarbamoylsulfamoyl)phenyl]azo-2-naphthyl]amino] acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;acetic acid [[7-hydroxy-8-[2-hydroxy-4-(methylcarbamoylsulfamoyl)phenyl]azo-2-naphthalenyl]amino] ester;1-[4-[[1-(4-chlorophenyl)-3-methyl-5-oxo-4-pyrazol-4-idyl]azo]-3-hydroxyphenyl]sulfonyl-3-methylurea;cobalt IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;1-[4-[[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-id-4-yl]diazenyl]-3-hydroxyphenyl]sulfonyl-3-methylurea;cobalt;[[7-hydroxy-8-[[2-hydroxy-4-(methylcarbamoylsulfamoyl)phenyl]diazenyl]naphthalen-2-yl]amino] acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;1-[4-[[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-id-4-yl]diazenyl]-3-hydroxyphenyl]sulfonyl-3-methylurea;cobalt;[[7-hydroxy-8-[[2-hydroxy-4-(methylcarbamoylsulfamoyl)phenyl]diazenyl]naphthalen-2-yl]amino] acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;1-[4-[[1-(4-chlorophenyl)-3-methyl-5-oxidanylidene-pyrazol-4-id-4-yl]diazenyl]-3-oxidanyl-phenyl]sulfonyl-3-methyl-urea;cobalt;[[8-[[4-(methylcarbamoylsulfamoyl)-2-oxidanyl-phenyl]diazenyl]-7-oxidanyl-naphthalen-2-yl]amino] ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;acetic acid [[7-hydroxy-8-[2-hydroxy-4-(methylcarbamoylsulfamoyl)phenyl]azo-2-naphthyl]amino] ester;1-[4-[[1-(4-chlorophenyl)-5-keto-3-methyl-2-pyrazolin-4-id-4-yl]azo]-3-hydroxy-phenyl]sulfonyl-3-methyl-urea;cobalt InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H19N5O7S.C18H16ClN6O5S.Co.Na/c1-11(26)32-24-13-5-3-12-4-8-17(27)19(15(12)9-13)23-22-16-7-6-14(10-18(16)28)33(30,31)25-20(29)21-2;1-10-16(17(27)25(23-10)12-5-3-11(19)4-6-12)22-21-14-8-7-13(9-15(14)26)31(29,30)24-18(28)20-2;;/h3-10,24,27-28H,1-2H3,(H2,21,25,29);3-9,26H,1-2H3,(H2,20,24,28);;/q;-1;;+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NBCVRFSDDXOGID-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1018.082623 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C38H35ClCoN11NaO12S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1019.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NN(C(=O)[C-]1N=NC2=C(C=C(C=C2)S(=O)(=O)NC(=O)NC)O)C3=CC=C(C=C3)Cl.CC(=O)ONC1=CC2=C(C=C1)C=CC(=C2N=NC3=C(C=C(C=C3)S(=O)(=O)NC(=O)NC)O)O.[Na+].[Co] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NN(C(=O)[C-]1N=NC2=C(C=C(C=C2)S(=O)(=O)NC(=O)NC)O)C3=CC=C(C=C3)Cl.CC(=O)ONC1=CC2=C(C=C1)C=CC(=C2N=NC3=C(C=C(C=C3)S(=O)(=O)NC(=O)NC)O)O.[Na+].[Co] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 348 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1018.082623 66 0 0 0 0 0 0 0 4 -1