44134506 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 17 16 16 11 11 8 8 8 8 8 8 8 8 7 7 7 7 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 4 1 5 1 7 -1 11 -1 1 2 2 2 2 3 3 3 3 6 10 14 14 14 15 15 16 16 16 17 18 18 19 20 20 22 22 23 23 24 24 24 25 26 26 27 28 28 29 29 31 31 32 32 33 7 8 9 25 11 12 13 29 21 30 15 20 21 18 34 17 19 40 28 19 24 21 22 23 25 35 26 36 37 38 39 27 27 41 42 30 31 30 32 33 43 33 44 1 1 2 2 1 1 2 2 1 2 2 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 17 -1 16 28 30 31 3 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 11.6166 3.4013 9.8845 10.7506 2 7.9251 2.4067 3.5058 3.2967 8.1525 9.8845 10.8845 8.8845 6.2038 5.7038 8.1525 8.1525 6.3729 7.2864 5.797 7.1819 4.8025 6.3848 6.165 4.3958 5.9781 4.9836 9.0185 9.8845 9.0185 9.8845 10.7506 10.7506 5.0872 4.4381 7.0014 6.7714 6.0361 5.5585 8.6894 6.3425 4.7314 9.8845 11.2875 0.6283 -4.1102 3.6283 5.1283 -5.1283 -2.5353 -4.2148 -5.1048 -3.1157 2.6283 4.6283 3.6283 3.6283 -2.0741 -1.2081 -0.3717 0.6283 -0.4649 -0.8717 -2.9876 -1.8662 -3.0922 -3.7967 0.5132 -4.0057 -4.7102 -4.8147 1.1283 2.6283 2.1283 0.6283 2.1283 1.1283 -1.1433 -2.5906 -3.7319 0.6421 1.1197 0.3843 -0.6817 -5.2118 -5.3811 0.0083 2.4383 8 8 8 1 8 8 8 8 8 8 8 8 14 14 15 17 18 19 20 20 22 23 25 26 15 21 18 28 19 21 22 23 25 26 27 27 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1130 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07BBC30640000000000000000000000000100000000304000000000000000010000001E0618000000080E81D00032C182620002A801A5725070D204402102001AA819B064D8086022C0919194200C609C00C8C9C71000000000000000200000000000000040000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 disodium;3-chloro-5-[[5-methyl-3-oxo-2-(3-sulfonatophenyl)-1H-pyrazol-4-yl]hydrazono]-6-oxo-cyclohexa-1,3-diene-1-sulfonate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 disodium;3-chloro-5-[[5-methyl-3-oxo-2-(3-sulfonatophenyl)-1H-pyrazol-4-yl]hydrazinylidene]-6-oxo-1-cyclohexa-1,3-dienesulfonate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 disodium;3-chloro-5-[[5-methyl-3-oxo-2-(3-sulfonatophenyl)-1<I>H</I>-pyrazol-4-yl]hydrazinylidene]-6-oxocyclohexa-1,3-diene-1-sulfonate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 disodium;3-chloro-5-[[5-methyl-3-oxo-2-(3-sulfonatophenyl)-1H-pyrazol-4-yl]hydrazinylidene]-6-oxocyclohexa-1,3-diene-1-sulfonate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 disodium;3-chloranyl-5-[[5-methyl-3-oxidanylidene-2-(3-sulfonatophenyl)-1H-pyrazol-4-yl]hydrazinylidene]-6-oxidanylidene-cyclohexa-1,3-diene-1-sulfonate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 disodium;3-chloro-6-keto-5-[[5-keto-3-methyl-1-(3-sulfonatophenyl)-3-pyrazolin-4-yl]hydrazono]cyclohexa-1,3-diene-1-sulfonate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H13ClN4O8S2.2Na/c1-8-14(19-18-12-5-9(17)6-13(15(12)22)31(27,28)29)16(23)21(20-8)10-3-2-4-11(7-10)30(24,25)26;;/h2-7,19-20H,1H3,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KPRPDLXCMXOCIB-UHFFFAOYSA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 531.9502219 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H11ClN4Na2O8S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 532.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=O)N(N1)C2=CC(=CC=C2)S(=O)(=O)[O-])NN=C3C=C(C=C(C3=O)S(=O)(=O)[O-])Cl.[Na+].[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=O)N(N1)C2=CC(=CC=C2)S(=O)(=O)[O-])NN=C3C=C(C=C(C3=O)S(=O)(=O)[O-])Cl.[Na+].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 205 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 531.9502219 33 0 0 0 1 0 1 0 3 -1