simvastatin
MW HBA HBD LogP CAS Suppliers Supplier IDs Storage ID Quantity Class PAINS
418.57 5 1 4.59 JN_S_1 None Not checked

SMILES: CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12

Supramolecules

Namelog KSDpHT(°C)MethodRef
[a-Cyclodextrin](1).[simvastatin] 2.73 25.0 UV spectrophotometry Ziyang Liu 2005
[b-Cyclodextrin](1).[simvastatin] 2.92 25.0 UV spectrophotometry Ziyang Liu 2005

skatol
MW HBA HBD LogP CAS Suppliers Supplier IDs Storage ID Quantity Class PAINS
131.17 0 1 2.48 SF_C160 None Not checked

SMILES: Cc1c[nH]c2ccccc12

Supramolecules

Namelog KSDpHT(°C)MethodRef
[b-Cyclodextrin](1).[skatol] 2.18 1.48 7.0 25.0 UV-vis spectroscopy, fluorescence spectroscopy Alicia V. Veglia 2005
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[skatol] 2.26 1.00 7.0 25.0 UV-vis spectroscopy, fluorescence spectroscopy Alicia V. Veglia 2005

skatole
MW HBA HBD LogP CAS Suppliers Supplier IDs Storage ID Quantity Class PAINS
131.17 0 1 2.48 SF_C451 None Not checked

SMILES: Cc1c[nH]c2ccccc12

Supramolecules

Namelog KSDpHT(°C)MethodRef
[a-Cyclodextrin](1).[skatole] 0.61 -0.22 7.0 22.0 NMR titration Daniel W. Armstrong 2006
[b-Cyclodextrin](1).[skatole] 2.21 0.11 7.0 22.0 NMR titration Daniel W. Armstrong 2006
[g-Cyclodextrin](1).[skatole] 1.47 0.46 7.0 22.0 NMR titration Daniel W. Armstrong 2006
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[skatole] 2.24 0.84 7.0 22.0 NMR titration Daniel W. Armstrong 2006
[Sulfated-a-Cyclodextrin](1).[skatole] 1.19 0.79 8.5 22.0 affinity capillary electrophoresis Daniel W. Armstrong 2006
[Sulfated-a-Cyclodextrin](1).[skatole] 1.14 0.72 4.5 22.0 affinity capillary electrophoresis Daniel W. Armstrong 2006
[Sulfated-b-Cyclodextrin](1).[skatole] 1.28 8.5 22.0 affinity capillary electrophoresis Daniel W. Armstrong 2006
[Sulfated-b-Cyclodextrin](1).[skatole] 1.35 0.60 4.5 22.0 affinity capillary electrophoresis Daniel W. Armstrong 2006
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[skatole] 1.86 0.63 8.5 22.0 affinity capillary electrophoresis Daniel W. Armstrong 2006
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[skatole] 1.94 1.39 4.5 22.0 affinity capillary electrophoresis Daniel W. Armstrong 2006

sodium 1-adamantene carboxylate
MW HBA HBD LogP CAS Suppliers Supplier IDs Storage ID Quantity Class PAINS
200.21 1 0 0.87 JN_W_5 None Not checked

SMILES: O=C(C1=C2CC3CC(C2)CC1C3)[O-].[Na+]

Supramolecules

Namelog KSDpHT(°C)MethodRef
[b-Cyclodextrin](1).[sodium 1-adamantene carboxylate] 4.26 flow microcalorimetry, pH potentiometric measurements, spectral displacement methods Véronique Wintgens 2005

sodium 1-naphthylamino-4-sulfonate
MW HBA HBD LogP CAS Suppliers Supplier IDs Storage ID Quantity Class PAINS
245.23 3 1 2.99 SF_C485 None Not checked

SMILES: NC1=C2C=CC=CC2=C(S(=O)([O-])=O)C=C1.[Na+]

Supramolecules

Namelog KSDpHT(°C)MethodRef
[Mono[6-cholaminoethyleneamino-6-deoxy]-b-CD](1).[sodium 1-naphthylamino-4-sulfonate] 4.62 7.2 25.0 Fluorescence spectroscopy Yu Liu 2006
[Mono[6-cholaminoethyleneamino-6-deoxy]-b-CD](1).[sodium 1-naphthylamino-4-sulfonate] 4.30 6.2 25.0 Fluorescence spectroscopy Yu Liu 2006
[Mono[6-cholaminoethyleneamino-6-deoxy]-b-CD](1).[sodium 1-naphthylamino-4-sulfonate] 4.77 10.0 25.0 Fluorescence spectroscopy Yu Liu 2006

sodium 2-(p-toluidinyl)naphthalene-6-sulfonate
MW HBA HBD LogP CAS Suppliers Supplier IDs Storage ID Quantity Class PAINS
335.35 3 1 4.95 SF_C748 None Not checked

SMILES: [Na+].Cc1ccc(Nc2ccc3cc(ccc3c2)[S]([O-])(=O)=O)cc1

Supramolecules

Namelog KSDpHT(°C)MethodRef
[b-Cyclodextrin](1).[sodium 2-(p-toluidinyl)naphthalene-6-sulfonate] 3.56 7.2 25.0 Fluorescence spectroscopy Yoshihisa Inoue 1999
[6,6'-Trimethylenediseleno-Bridged Bis-(b-cyclodextrin)](1).[sodium 2-(p-toluidinyl)naphthalene-6-sulfonate] 4.07 7.2 25.0 Fluorescence spectroscopy Yoshihisa Inoue 1999
[2,2'-Trimethylenediseleno-Bridged Bis-(b-cyclodextrin)](1).[sodium 2-(p-toluidinyl)naphthalene-6-sulfonate] 3.98 7.2 25.0 Fluorescence spectroscopy Yoshihisa Inoue 1999
[6,6'-o-Phenylenediseleno-bridged bis(b-cyclodextrin)](1).[sodium 2-(p-toluidinyl)naphthalene-6-sulfonate] 4.38 7.2 25.0 Fluorescence spectroscopy Yoshihisa Inoue 1999
[Pt (IV) Complexes of Bis(b-cyclodextrin)](1).[sodium 2-(p-toluidinyl)naphthalene-6-sulfonate] 4.39 7.2 25.0 Fluorescence spectroscopy Yoshihisa Inoue 1999

sodium 2-naphthalenesulfonate
MW HBA HBD LogP CAS Suppliers Supplier IDs Storage ID Quantity Class PAINS
230.22 2 0 2.82 NT_b0125 None Not checked

SMILES: [Na+].[O-][S](=O)(=O)c1ccc2ccccc2c1

Supramolecules

Namelog KSDpHT(°C)MethodRef
[b-Cyclodextrin](1).[sodium 2-naphthalenesulfonate] 5.37 0.07 7.2 25.0 Calorimetry Yu Liu 1998
[mono[6-(1-pyridinio)-6-deoxy]-b-cyclodextrin](1).[sodium 2-naphthalenesulfonate] 3.04 0.03 7.2 25.0 Calorimetry Yu Liu 1998
[mono-[6-(m-picolinyl)-6-deoxy]-b-cyclodextrin](1).[sodium 2-naphthalenesulfonate] 2.78 0.01 7.2 25.0 Calorimetry Yu Liu 1998
[mono-[6-(p-picolinyl)-6-deoxy]-b-cyclodextrin](1).[sodium 2-naphthalenesulfonate] 2.84 0.01 7.2 25.0 Calorimetry Yu Liu 1998
[mono-(6-anilino-6-deoxy)-b-cyclodextrin](1).[sodium 2-naphthalenesulfonate] 2.03 0.05 7.2 25.0 Calorimetry Yu Liu 1998
[mono-[6-(m-toluidino)-6-deoxy]-b-cyclodextrin](1).[sodium 2-naphthalenesulfonate] 2.56 0.01 7.2 25.0 Calorimetry Yu Liu 1998
[mono-[6-(o-chloroanilino)-6-deoxy]-b-cyclodextrin](1).[sodium 2-naphthalenesulfonate] 3.51 0.08 7.2 25.0 Calorimetry Yu Liu 1998
[mono-[6-O-(8-quinolyl)]-b-cyclodextrin](1).[sodium 2-naphthalenesulfonate] 2.58 0.06 7.2 25.0 Calorimetry Yu Liu 1998
[mono-[6-[[(furfurylideneamino)ethyl]amino]-6-deoxy]-b-cyclodextrin](1).[sodium 2-naphthalenesulfonate] 2.14 0.04 7.2 25.0 Calorimetry Yu Liu 1998
[mono-[6-[[(9-fluorenylamino)ethyl]amino]-6-deoxy]-b-cyclodextrin](1).[sodium 2-naphthalenesulfonate] 2.53 0.07 7.2 25.0 Calorimetry Yu Liu 1998
[mono-[6-[[[[(9-fluorenylamino)ethyl]amino]ethyl]amino]-6-deoxy]-b-cyclodextrin](1).[sodium 2-naphthalenesulfonate] 3.61 0.08 7.2 25.0 Calorimetry Yu Liu 1998
[modified-b-cyclodextrin (21)](1).[sodium 2-naphthalenesulfonate] 2.94 0.03 7.2 25.0 Calorimetry Yu Liu 1998
[modified-cyclodextrin (22)](1).[sodium 2-naphthalenesulfonate] 3.13 0.02 7.2 25.0 Calorimetry Yu Liu 1998
[modified-cyclodextrin (23)](1).[sodium 2-naphthalenesulfonate] 2.50 0.03 7.2 25.0 Calorimetry Yu Liu 1998
[modified-cyclodextrin (24)](1).[sodium 2-naphthalenesulfonate] 3.13 0.10 7.2 25.0 Calorimetry Yu Liu 1998
[modified-cyclodextrin (25)](1).[sodium 2-naphthalenesulfonate] 3.42 0.02 7.2 25.0 Calorimetry Yu Liu 1998
[modified-cyclodextrin (26)](1).[sodium 2-naphthalenesulfonate] 3.21 0.03 7.2 25.0 Calorimetry Yu Liu 1998
[modified-cyclodextrin (27)](1).[sodium 2-naphthalenesulfonate] 3.81 0.06 7.2 25.0 Calorimetry Yu Liu 1998
[modified-cyclodextrin (28)](1).[sodium 2-naphthalenesulfonate] 3.93 0.05 7.2 25.0 Calorimetry Yu Liu 1998
[modified-cyclodextrin (29)](1).[sodium 2-naphthalenesulfonate] 2.95 0.02 7.2 25.0 Calorimetry Yu Liu 1998
[modified-cyclodextrin (30)](1).[sodium 2-naphthalenesulfonate] 3.58 0.05 7.2 25.0 Calorimetry Yu Liu 1998
[modified-cyclodextrin (31)](1).[sodium 2-naphthalenesulfonate] 3.62 0.02 7.2 25.0 Calorimetry Yu Liu 1998
[modified-cyclodextrin (32)](1).[sodium 2-naphthalenesulfonate] 1.85 0.04 7.2 25.0 Calorimetry Yu Liu 1998
[modified-cyclodextrin (33)](1).[sodium 2-naphthalenesulfonate] 3.94 0.02 7.2 25.0 Calorimetry Yu Liu 1998
[modified-cyclodextrin (34)](1).[sodium 2-naphthalenesulfonate] 2.74 0.06 7.2 25.0 Calorimetry Yu Liu 1998

sodium 6-(p-toludino)-2-naphthalenesulfonate
MW HBA HBD LogP CAS Suppliers Supplier IDs Storage ID Quantity Class PAINS
None None SF_C769 None

SMILES:

Supramolecules

Namelog KSDpHT(°C)MethodRef
[b-Cyclodextrin](1).[sodium 6-(p-toludino)-2-naphthalenesulfonate] 3.56 7.0 25.0 Fluorescence spectroscopy Yu Liu 2001
[2,2'-Bipyridine-4,4'-dicarboxy-bridged bis(6-O-b-cyclodextrin)](1).[sodium 6-(p-toludino)-2-naphthalenesulfonate] 4.02 7.0 25.0 Fluorescence spectroscopy Yu Liu 2001
[N,N'-bis(2-aminoethyl)-2,2'-bipyridine-4,4'-dicarboxamidebridged bis(6-amino-6-deoxy-b-cyclodextrin)](1).[sodium 6-(p-toludino)-2-naphthalenesulfonate] 3.88 7.0 25.0 Fluorescence spectroscopy Yu Liu 2001
[N,N'-bis(5-amino-3-azapentyl)-2,2'-bipyridine-4,4'-dicarboxamidebridged bis(6-amino-6- deoxy-b-cyclodextrin)](1).[sodium 6-(p-toludino)-2-naphthalenesulfonate] 3.64 7.0 25.0 Fluorescence spectroscopy Yu Liu 2001
[N,N'-bis(8-amino-3,6-diazaoctyl)-2,2'-bipyridine-4,4'-dicarboxamidebridged bis(6-amino-6-deoxy-b-cyclodextrin)](1).[sodium 6-(p-toludino)-2-naphthalenesulfonate] 3.91 7.0 25.0 Fluorescence spectroscopy Yu Liu 2001
[Bis(b-cyclodextrin)-Copper(II) Complex](1).[sodium 6-(p-toludino)-2-naphthalenesulfonate] 4.47 7.0 25.0 Fluorescence spectroscopy Yu Liu 2001

sodium 6-(p-toluidino)-2-naphthalenesulfonate
MW HBA HBD LogP CAS Suppliers Supplier IDs Storage ID Quantity Class PAINS
335.35 3 1 4.95 SF_C467 None Not checked

SMILES: [Na+].Cc1ccc(Nc2ccc3cc(ccc3c2)[S]([O-])(=O)=O)cc1

Supramolecules

Namelog KSDpHT(°C)MethodRef
[b-Cyclodextrin](1).[sodium 6-(p-toluidino)-2-naphthalenesulfonate] 3.56 7.2 25.0 Fluorescence spectroscopy Liu Yu 2004
[L-cystine bridged bis-b-CD](2).[sodium 6-(p-toluidino)-2-naphthalenesulfonate] 4.00 7.2 25.0 Fluorescence spectroscopy Liu Yu 2004

sodium 6-(p-toluidino)-2-naphthalenesulphonic acid
MW HBA HBD LogP CAS Suppliers Supplier IDs Storage ID Quantity Class PAINS
336.36 5 2 5.29 JN_298 None Not checked

SMILES: [Na].Cc1ccc(Nc2ccc3cc(ccc3c2)[S](O)(=O)=O)cc1

Supramolecules

Namelog KSDpHT(°C)MethodRef
[b-Cyclodextrin](1).[sodium 6-(p-toluidino)-2-naphthalenesulphonic acid] 3.56 7.2 25.0 fluorescence spectroscopy Yu Liu 2001
[diethylenetriamino bridged bis(BCD)](1).[sodium 6-(p-toluidino)-2-naphthalenesulphonic acid] 4.17 25.0 fluorescence spectroscopy Yu Liu 2001
[diethylenetriamino bridged bis(BCD) copper(II) complex](1).[sodium 6-(p-toluidino)-2-naphthalenesulphonic acid] 4.32 25.0 fluorescence spectroscopy Yu Liu 2001
[ethylenediamino bridged bis(BCD)](1).[sodium 6-(p-toluidino)-2-naphthalenesulphonic acid] 4.27 25.0 fluorescence spectroscopy Yu Liu 2001
[tetraethylenepentaamino bridged bis(BCD)](1).[sodium 6-(p-toluidino)-2-naphthalenesulphonic acid] 4.03 25.0 fluorescence spectroscopy Yu Liu 2001

sodium 6-p-toluidino-2-naphthalenesulfonic acid
MW HBA HBD LogP CAS Suppliers Supplier IDs Storage ID Quantity Class PAINS
336.36 5 2 5.29 SF_C826 None Not checked

SMILES: [Na].Cc1ccc(Nc2ccc3cc(ccc3c2)[S](O)(=O)=O)cc1

Supramolecules

Namelog KSDpHT(°C)MethodRef
[b-Cyclodextrin](1).[sodium 6-p-toluidino-2-naphthalenesulfonic acid] 3.56 7.2 25.0 UV-vis spectroscopy Yu Liu 2003
[b-Cyclodextrin](1).[sodium 6-p-toluidino-2-naphthalenesulfonic acid] 3.38 6.0 25.0 Fluorescence spectroscopy Yu Liu 2002
[organoselenium-bridged bis(b-cyclodextrin)](1).[sodium 6-p-toluidino-2-naphthalenesulfonic acid] 4.14 7.2 25.0 UV-vis spectroscopy Yu Liu 2003
[oligo(ethylenediamino)-tethered organoselenium-bridged bis(b-cyclodextrin) der. 3](1).[sodium 6-p-toluidino-2-naphthalenesulfonic acid] 4.11 7.2 25.0 UV-vis spectroscopy Yu Liu 2003
[oligo(ethylenediamino)-tethered organoselenium-bridged bis(b-cyclodextrin) der. 4](1).[sodium 6-p-toluidino-2-naphthalenesulfonic acid] 4.01 7.2 25.0 UV-vis spectroscopy Yu Liu 2003
[oligo(ethylenediamino)-tethered organoselenium-bridged bis(b-cyclodextrin) der. 5](1).[sodium 6-p-toluidino-2-naphthalenesulfonic acid] 3.99 7.2 25.0 UV-vis spectroscopy Yu Liu 2003
[metallobridged bis(b-cyclodextrin)s der. 6](1).[sodium 6-p-toluidino-2-naphthalenesulfonic acid] 4.32 7.2 25.0 UV-vis spectroscopy Yu Liu 2003
[metallobridged bis(b-cyclodextrin)s der. 7](1).[sodium 6-p-toluidino-2-naphthalenesulfonic acid] 4.70 7.2 25.0 UV-vis spectroscopy Yu Liu 2003
[metallobridged bis(b-cyclodextrin)s der. 8](1).[sodium 6-p-toluidino-2-naphthalenesulfonic acid] 4.39 7.2 25.0 UV-vis spectroscopy Yu Liu 2003
[metallobridged bis(b-cyclodextrin)s der. 9](1).[sodium 6-p-toluidino-2-naphthalenesulfonic acid] 4.19 7.2 25.0 UV-vis spectroscopy Yu Liu 2003

sodium 6-p-toluidino-2-naphthalenesulfonic acid
MW HBA HBD LogP CAS Suppliers Supplier IDs Storage ID Quantity Class PAINS
336.36 5 2 5.29 SF_C857 None Not checked

SMILES: [Na].Cc1ccc(Nc2ccc3cc(ccc3c2)[S](O)(=O)=O)cc1

Supramolecules

Namelog KSDpHT(°C)MethodRef
[a-Cyclodextrin](1).[sodium 6-p-toluidino-2-naphthalenesulfonic acid] 1.73 6.0 25.0 Fluorescence spectroscopy Yu Liu 2002
[g-Cyclodextrin](1).[sodium 6-p-toluidino-2-naphthalenesulfonic acid] 2.25 6.0 25.0 Fluorescence spectroscopy Yu Liu 2002

sodium 6-toluidino-2-naphthalenesulfonate
MW HBA HBD LogP CAS Suppliers Supplier IDs Storage ID Quantity Class PAINS
336.36 5 1 5.03 SF_C500 None Not checked

SMILES: [Na].Cc1ccccc1NO[S](=O)(=O)c2ccc3ccccc3c2

Supramolecules

Namelog KSDpHT(°C)MethodRef
[b-Cyclodextrin](1).[sodium 6-toluidino-2-naphthalenesulfonate] 3.57 7.2 25.0 Fluorescence spectroscopy Yu Liu 2004
[N-(benzoaza-15-crown-5)acylaminomethylene tethered 6-diethylenetriamino-6-deoxy-b-CD](1).[sodium 6-toluidino-2-naphthalenesulfonate] 4.67 7.2 25.0 Fluorescence spectroscopy Yu Liu 2004
[4′,5′-dimethylene-benzo-15-crown-5 tethered 6-diethylenetriamino-6-deoxy-b-CD](1).[sodium 6-toluidino-2-naphthalenesulfonate] 3.82 7.2 25.0 Fluorescence spectroscopy Yu Liu 2004
[N-(benzoaza-15-crown-5)acylaminomethylene tethered 6-diethylenetriamino-6-deoxy-b-CD](2).[sodium 6-toluidino-2-naphthalenesulfonate] 4.03 7.2 25.0 Fluorescence spectroscopy Yu Liu 2004
[4′,5′-dimethylene-benzo-15-crown-5 tethered 6-diethylenetriamino-6-deoxy-b-CD](2).[sodium 6-toluidino-2-naphthalenesulfonate] 4.42 7.2 25.0 Fluorescence spectroscopy Yu Liu 2004

sodium a,w-decanyl dicarboxylate
MW HBA HBD LogP CAS Suppliers Supplier IDs Storage ID Quantity Class PAINS
274.26 2 0 0.39 SF_C1185 None Not checked

SMILES: O=C(CCCCCCCCCCC([O-])=O)[O-].[Na+].[Na+]

Supramolecules

Namelog KSDpHT(°C)MethodRef
[b-Cyclodextrin](1).[sodium a,w-decanyl dicarboxylate] 3.27 2.74 10.5 25.0 Apparent molar volume measurements Ronald E. Verrall 2000
[Heptakis(2,6-di-O-Methyl)-b-Cyclodextrin isomeric purity >80 %](1).[sodium a,w-decanyl dicarboxylate] 2.99 2.34 10.5 25.0 Apparent molar volume measurements Ronald E. Verrall 2000
[a-Cyclodextrin](1).[sodium a,w-decanyl dicarboxylate] 3.30 3.00 10.5 25.0 Apparent molar volume measurements Ronald E. Verrall 2000
[a-Cyclodextrin](2).[sodium a,w-decanyl dicarboxylate] 2.70 2.40 10.5 25.0 Apparent molar volume measurements Ronald E. Verrall 2000

sodium a,w-dodecyl dicarboxylate
MW HBA HBD LogP CAS Suppliers Supplier IDs Storage ID Quantity Class PAINS
302.32 2 0 1.17 SF_C1186 None Not checked

SMILES: O=C(CCCCCCCCCCCCC([O-])=O)[O-].[Na+].[Na+]

Supramolecules

Namelog KSDpHT(°C)MethodRef
[b-Cyclodextrin](1).[sodium a,w-dodecyl dicarboxylate] 3.59 2.94 10.5 25.0 Apparent molar volume measurements Ronald E. Verrall 2000
[Heptakis(2,6-di-O-Methyl)-b-Cyclodextrin isomeric purity >80 %](1).[sodium a,w-dodecyl dicarboxylate] 3.34 2.91 10.5 25.0 Apparent molar volume measurements Ronald E. Verrall 2000
[a-Cyclodextrin](1).[sodium a,w-dodecyl dicarboxylate] 3.70 3.40 10.5 25.0 Apparent molar volume measurements Ronald E. Verrall 2000
[a-Cyclodextrin](2).[sodium a,w-dodecyl dicarboxylate] 3.85 2.54 10.5 25.0 Apparent molar volume measurements Ronald E. Verrall 2000