71301388 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 16 16 11 11 11 11 11 8 8 8 8 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 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 3 1 4 1 5 1 6 1 7 1 10 -1 12 -1 15 -1 18 -1 1 1 1 1 2 2 2 2 8 9 10 11 18 19 20 20 20 21 21 22 22 22 23 24 24 25 25 26 26 28 28 29 29 30 30 31 31 31 32 32 33 33 35 36 37 38 38 39 41 41 42 42 43 43 44 45 12 13 14 33 15 16 17 43 27 34 40 40 46 46 21 24 26 27 47 23 32 34 37 25 40 27 30 28 29 35 48 36 49 38 50 34 37 39 41 42 35 36 51 52 46 39 53 54 44 55 45 56 44 45 57 58 1 2 2 1 1 2 2 1 2 2 1 2 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 30 25 50 38 53 39 2 1 31 34 37 39 38 54 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 7.0507 3.366 10.8086 10.505 0 2.5 6.1847 5.9629 6.1915 9.5539 9.0187 7.0507 6.0507 8.0507 2.5 3.866 2.866 9.8141 9.9951 7.0507 6.2417 6.8301 7.7437 7.8597 7.5507 7.0507 6.5507 6.1847 7.9167 8.1385 7.9128 5.9641 7.0507 6.9347 6.1847 7.9167 8.4128 7.7318 8.3195 8.8108 5.9641 5.0981 4.232 5.0981 4.232 9.4073 5.652 5.6477 8.4537 8.7551 5.6477 8.4537 7.1152 8.9361 6.501 5.0981 5.0981 3.6951 1.5 13.6864 12.4726 6.1389 7.3432 15.1864 0 7.8479 10.0227 6.4479 4.8006 0.5 1.5 1.5 14.1864 14.5524 12.8204 12.3681 10.6455 5.5 6.0878 11.6864 12.0931 6.0878 7.0388 4.5 7.0388 4 4 7.8479 10.484 12.1864 2.5 10.6919 3 3 11.35 8.7614 9.5704 5.7788 13.1864 11.6864 13.1864 13.6864 12.1864 11.4545 5.8962 4.31 4.31 7.783 2.69 2.69 8.8262 9.5056 13.4964 11.0664 14.3064 11.8764 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 20 20 21 24 25 26 26 28 29 32 32 33 33 41 42 43 43 21 24 27 25 27 28 29 35 36 41 42 35 36 44 45 44 45 1 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1450 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 14 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 00000371C07BBC30600000000000000000000000000102000000306000000000000000014000001E04180000000C0881D00030C982620002A80325F25874D204402102001AA819A064D80A2432C091B184300864CC00D8C9C73700000000040000000000000008000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 pentasodium;(4Z)-4-[(E)-3-[3-carboxylato-5-oxo-2-(4-sulfonatophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfonatophenyl)pyrazole-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 pentasodium;(4Z)-4-[(E)-3-[3-carboxylato-5-oxo-2-(4-sulfonatophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfonatophenyl)-3-pyrazolecarboxylate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 pentasodium;(4<I>Z</I>)-4-[(<I>E</I>)-3-[3-carboxylato-5-oxo-2-(4-sulfonatophenyl)-1<I>H</I>-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfonatophenyl)pyrazole-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 pentasodium;(4Z)-4-[(E)-3-[3-carboxylato-5-oxo-2-(4-sulfonatophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfonatophenyl)pyrazole-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 pentasodium;(4Z)-4-[(E)-3-[3-carboxylato-5-oxidanylidene-2-(4-sulfonatophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxidanylidene-1-(4-sulfonatophenyl)pyrazole-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 pentasodium;(4Z)-4-[(E)-3-[5-carboxylato-3-keto-1-(4-sulfonatophenyl)-3-pyrazolin-4-yl]prop-2-enylidene]-5-keto-1-(4-sulfonatophenyl)-2-pyrazoline-3-carboxylate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H16N4O12S2.5Na/c28-20-17(19(23(32)33)26(25-20)12-4-8-14(9-5-12)40(34,35)36)3-1-2-16-18(22(30)31)24-27(21(16)29)13-6-10-15(11-7-13)41(37,38)39;;;;;/h1-11H,(H,25,28)(H,30,31)(H,32,33)(H,34,35,36)(H,37,38,39);;;;;/q;5*+1/p-4/b3-1+,16-2-;;;;; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UYGYBMMPUHRPRR-WORRNAGRSA-J Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 714.9381606 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H12N4Na5O12S2+ Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 715.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1N2C(=C(C(=O)N2)C=CC=C3C(=NN(C3=O)C4=CC=C(C=C4)S(=O)(=O)[O-])C(=O)[O-])C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1N2C(=C(C(=O)N2)/C=C/C=C\3/C(=NN(C3=O)C4=CC=C(C=C4)S(=O)(=O)[O-])C(=O)[O-])C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 276 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 714.9381606 46 0 0 0 2 2 0 0 6 -1