6536776 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 16 16 11 11 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 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 4 1 5 -1 8 -1 1 1 1 1 2 2 2 2 11 12 13 13 14 14 14 15 15 15 16 17 18 18 18 19 19 20 20 20 21 21 22 23 24 25 26 26 27 28 28 29 30 30 31 31 32 32 33 33 34 34 35 36 36 37 38 38 39 39 40 40 40 43 44 44 5 6 7 22 8 9 10 23 41 42 44 62 16 24 53 17 25 54 38 39 19 22 30 24 31 21 23 32 25 33 26 28 27 29 27 45 46 29 47 48 34 49 35 50 36 51 37 52 35 55 56 37 57 58 41 42 41 43 42 43 44 59 60 61 1 2 2 1 1 2 2 1 2 2 1 1 1 1 1 1 1 1 2 2 1 1 2 1 2 1 1 2 1 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 16 -1 14 38 41 42 1 1 17 -1 15 39 43 41 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 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 9.7942 2.866 2 8.9282 9.7942 8.7942 10.7942 2 3.366 2.366 7.1962 10.6603 10.6603 9.7942 6.3301 8.9282 7.1962 10.6603 10.6603 3.732 4.5981 9.7942 3.732 9.7942 5.4641 8.9282 8.9282 4.5981 5.4641 11.5542 11.5542 2.822 4.6141 12.4603 12.4603 2.814 3.7161 8.9282 8.0622 9.7942 8.0622 9.7942 8.9282 10.6603 8.3913 8.3913 4.5981 6.001 11.547 11.547 2.2887 5.1546 10.3312 6.3301 12.996 12.996 2.2759 3.7185 8.9282 10.8723 11.2708 11.1972 -4.5 4.5 6 -6 -5.5 -4.5 -4.5 5 5.366 3.634 1 1 4 -0.5 2.5 -0 3 -3 -2 3 2.5 -3.5 4 -1.5 3 -3 -2 4.5 4 -3.5347 -1.4653 2.4932 1.4585 -3.0208 -1.9792 1.4515 0.9307 1 2.5 2.5 1.5 1.5 3 3 -3.31 -1.69 5.12 4.31 -4.1546 -0.8454 2.8093 1.1547 -0.19 1.88 -3.3329 -1.6671 1.1436 0.3107 3.62 2.4174 3.1077 4.31 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 18 19 19 20 20 20 21 21 22 23 24 25 26 28 30 31 32 33 34 36 38 38 39 39 40 40 19 22 30 24 31 21 23 32 25 33 26 28 27 29 27 29 34 35 36 37 35 37 41 42 41 43 42 43 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1350 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 13 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BBC306000000000000000000000000000000000003060C1820000000000C15400001E04180800000C0CA1D80230C1C0620202A803A4724070D204402002001888193064D808343688919180700064B80008D98798C4A00E800400C00016000000080180002C0000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;4-[(2Z)-2-[(5E)-3-(hydroxymethyl)-4,6-dioxo-5-[(4-sulfonato-1-naphthyl)hydrazono]cyclohex-2-en-1-ylidene]hydrazino]naphthalene-1-sulfonate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;4-[(2Z)-2-[(5E)-3-(hydroxymethyl)-4,6-dioxo-5-[(4-sulfonato-1-naphthalenyl)hydrazinylidene]-1-cyclohex-2-enylidene]hydrazinyl]-1-naphthalenesulfonate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;4-[(2<I>Z</I>)-2-[(5<I>E</I>)-3-(hydroxymethyl)-4,6-dioxo-5-[(4-sulfonatonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]naphthalene-1-sulfonate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;4-[(2Z)-2-[(5E)-3-(hydroxymethyl)-4,6-dioxo-5-[(4-sulfonatonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]naphthalene-1-sulfonate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;4-[(2Z)-2-[(5E)-3-(hydroxymethyl)-4,6-bis(oxidanylidene)-5-[(4-sulfonatonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]naphthalene-1-sulfonate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;4-[(N'Z)-N'-[(5E)-4,6-diketo-3-methylol-5-[(4-sulfonato-1-naphthyl)hydrazono]cyclohex-2-en-1-ylidene]hydrazino]naphthalene-1-sulfonate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H20N4O9S2.2Na/c32-14-15-13-22(30-28-20-9-11-23(41(35,36)37)18-7-3-1-5-16(18)20)27(34)25(26(15)33)31-29-21-10-12-24(42(38,39)40)19-8-4-2-6-17(19)21;;/h1-13,28-29,32H,14H2,(H,35,36,37)(H,38,39,40);;/q;2*+1/p-2/b30-22-,31-25+;; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 TUQJHVRCALPCHU-QPRXZMCZSA-L Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 652.03105908 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H18N4Na2O9S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 652.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])NN=C3C=C(C(=O)C(=NNC4=CC=C(C5=CC=CC=C54)S(=O)(=O)[O-])C3=O)CO.[Na+].[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N/N=C\3/C=C(C(=O)/C(=N\NC4=CC=C(C5=CC=CC=C54)S(=O)(=O)[O-])/C3=O)CO.[Na+].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 234 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 652.03105908 44 0 0 0 2 2 0 0 3 17