5284351 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 16 16 11 11 8 8 8 8 8 8 8 8 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 3 1 4 1 7 -1 8 -1 1 1 1 1 2 2 2 2 5 6 13 13 13 14 14 14 15 15 16 17 17 17 18 18 18 19 20 23 23 24 24 25 25 26 26 27 28 29 30 7 9 10 27 8 11 12 28 21 22 15 19 31 16 20 32 16 21 22 19 21 23 20 22 24 25 26 27 33 28 34 29 35 30 36 29 30 37 38 1 2 2 1 1 2 2 1 2 2 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 15 13 21 16 22 14 2 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 3.732 12.9879 2 14.7199 7.587 9.1329 2.866 13.8539 3.232 4.232 13.4879 12.4879 7.2764 9.4436 7.86 8.86 6.3301 10.3898 6.3301 10.3898 7.2764 9.4436 5.4641 11.2558 5.4641 11.2558 4.5981 12.1218 4.5981 12.1218 7.469 9.251 5.4641 11.2558 5.4641 11.2558 4.0611 12.6588 1 -1 1 -1 1.7552 -1.7552 1.5 -1.5 0.134 1.866 -0.134 -1.866 -0.8047 0.8047 0 0 0.5 -0.5 -0.5 0.5 0.8047 -0.8047 1 -1 -1 1 0.5 -0.5 -0.5 0.5 -1.394 1.394 1.62 -1.62 -1.62 1.62 -0.81 0.81 8 8 8 8 8 8 8 8 8 8 8 8 17 17 18 18 19 20 23 24 25 26 27 28 19 23 20 24 25 26 27 28 29 30 29 30 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 855 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B3C30600000000000000000000000000162C00000306000000000000058014000001E04100000000C0C81D80030C182C000028802A4524070C200402502000888198064C808203AC095B1842188609000C8C9C71888808E00040080000200000008010000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 disodium;(2E)-3-oxo-2-(3-oxo-5-sulfonato-indolin-2-ylidene)indoline-5-sulfonate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 disodium;(2E)-3-oxo-2-(3-oxo-5-sulfonato-1H-indol-2-ylidene)-1H-indole-5-sulfonate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 disodium;(2<I>E</I>)-3-oxo-2-(3-oxo-5-sulfonato-1<I>H</I>-indol-2-ylidene)-1<I>H</I>-indole-5-sulfonate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 disodium;(2E)-3-oxo-2-(3-oxo-5-sulfonato-1H-indol-2-ylidene)-1H-indole-5-sulfonate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 disodium;(2E)-3-oxidanylidene-2-(3-oxidanylidene-5-sulfonato-1H-indol-2-ylidene)-1H-indole-5-sulfonate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 disodium;(2E)-3-keto-2-(3-keto-5-sulfonato-indolin-2-ylidene)indoline-5-sulfonate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H10N2O8S2.2Na/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14;;/h1-6,17-18H,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2/b14-13+;; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KHLVKKOJDHCJMG-QDBORUFSSA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 465.95174613 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H8N2Na2O8S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 466.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC2=C(C=C1S(=O)(=O)[O-])C(=O)C(=C3C(=O)C4=C(N3)C=CC(=C4)S(=O)(=O)[O-])N2.[Na+].[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC2=C(C=C1S(=O)(=O)[O-])C(=O)/C(=C\3/C(=O)C4=C(N3)C=CC(=C4)S(=O)(=O)[O-])/N2.[Na+].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 189 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 465.95174613 30 0 0 0 1 1 0 0 3 -1