24671 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 16 16 11 11 8 8 8 8 8 8 8 8 7 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 3 1 4 1 7 -1 10 -1 1 1 1 1 2 2 2 2 5 6 13 13 14 14 14 14 15 16 17 18 18 19 20 20 21 21 22 22 23 24 25 25 26 27 27 28 28 29 30 30 31 7 8 9 23 10 11 12 26 16 17 15 20 15 16 17 32 22 18 19 19 27 28 21 23 24 25 24 33 29 34 26 35 29 30 36 31 37 38 31 39 40 1 2 2 1 1 2 2 1 2 2 2 1 1 1 1 1 1 1 1 1 2 2 1 2 1 2 2 1 1 1 1 1 2 1 1 1 1 1 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 4.5981 2.866 3.732 2 7.4806 9.2475 4.5981 3.5981 5.5981 2 3.366 2.366 6.358 8.1282 7.2641 8.2274 9.0375 9.1984 9.7018 5.4641 5.4641 7.2641 4.5981 6.358 4.5981 3.732 9.6951 10.7018 3.732 10.6951 11.1984 8.1628 7.7998 6.3509 4.5981 9.383 11.0138 3.1951 11.003 11.8184 -1.5 1.5 -3 3 -2.1782 0.8552 -2.5 -1.5 -1.5 2 2.366 0.634 -0.5347 -0.5242 -0.0208 -1.5133 -0.1225 -1.7262 -0.8621 -0 1 1.0208 -0.5 1.5347 1.5 1 -2.5942 -0.866 -0 -2.598 -1.7339 0.0949 1.3329 2.1546 2.12 -3.1299 -0.3302 -0.31 -3.1361 -1.7363 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 15 18 18 19 20 20 21 21 22 23 25 26 27 28 30 15 20 22 19 27 28 21 23 24 25 24 29 26 29 30 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 853 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07A3C306000000000000000000000000001800000003C6080000000000060B1F400001E04000000000D0C81DE0030C1F2081002A803A4724470C2806025022008983D3064D80820FAC89591842108608000C8C9871988C08E80040080401201000008010080240201000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;2-(1,3-dioxoindan-2-yl)quinoline-6,8-disulfonate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;2-(1,3-dioxo-2-indenyl)quinoline-6,8-disulfonate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;2-(1,3-dioxoinden-2-yl)quinoline-6,8-disulfonate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;2-(1,3-dioxoinden-2-yl)quinoline-6,8-disulfonate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;2-[1,3-bis(oxidanylidene)inden-2-yl]quinoline-6,8-disulfonate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;2-(1,3-diketoindan-2-yl)quinoline-6,8-disulfonate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H11NO8S2.2Na/c20-17-11-3-1-2-4-12(11)18(21)15(17)13-6-5-9-7-10(28(22,23)24)8-14(16(9)19-13)29(25,26)27;;/h1-8,15H,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FZUOVNMHEAPVBW-UHFFFAOYSA-L Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 476.95649716 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H9NNa2O8S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 477.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C(=O)C(C2=O)C3=NC4=C(C=C(C=C4C=C3)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C(=O)C(C2=O)C3=NC4=C(C=C(C=C4C=C3)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 178 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 476.95649716 31 0 0 0 0 0 0 0 3 -1