OpenMolDB

sodium perfluoroctanoate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
436.05	1	0	3.11				SF_C1699	None		Not checked

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

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[sodium perfluoroctanoate]	3.38	2.78	7.0	25.0	Conductivity measurements	Emilio Aicart 1996
[Heptakis(2,6-di-O-Methyl)-b-Cyclodextrin (DS ~14) isomeric purity >50%](1).[sodium perfluoroctanoate]	3.40	2.78	7.0	25.0	Conductivity measurements	Emilio Aicart 1996

sodium perfluorooctanoate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
185.19	3	0	2.77				JN_21	None		Not checked

SMILES: [Na].CCCCCCCC(=O)OF

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[sodium perfluorooctanoate]	3.65		10.0	25.0	UV-vis spectroscopy	Rita H. de Rossi 1995
[g-Cyclodextrin](1).[sodium perfluorooctanoate]	2.81		10.0	25.0	UV-vis spectroscopy	Rita H. de Rossi 1995

sodium taurocholate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
537.68	7	4	3.50				SF_C969	None		Not checked

SMILES: C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C.[Na+]

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[sodium taurocholate]	3.36		7.4	25.0	Isothermal titration calorimetry	Yu Liu 2005

sodium thiocyanate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
81.07	1	0	0.01				SF_C1562	None		Not checked

SMILES: [Na+].[S-]C#N

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[mono-(6-amino-6-deoxy)-b-CD](1).[sodium thiocyanate ]	1.00		6.9	25.0	Titration Calorimetry	Yoshihisa Inoue 2002
[b-Cyclodextrin](1).[sodium thiocyanate ]	0.70		6.9	25.0	Titration Calorimetry	Yoshihisa Inoue 2002

sodium-1-pyrenesulfonate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
304.30	2	0	4.57				VR_C06	None		Not checked

SMILES: [Na+].[O-][S](=O)(=O)c1ccc2ccc3cccc4ccc1c2c34

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[g-Cyclodextrin](1).[sodium-1-pyrenesulfonate]	2.00			23.0	NIR spectroscopy	Chieu D. Tran 1995

sodium-2-naphthalenesulfonate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
230.22	2	0	2.82				VR_C05	None		Not checked

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

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[sodium-2-naphthalenesulfonate]	2.31			23.0	NIR spectroscopy	Chieu D. Tran 1995
[g-Cyclodextrin](1).[sodium-2-naphthalenesulfonate]	2.63			23.0	NIR spectroscopy	Chieu D. Tran 1995

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_C941	None		Not checked

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

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[m-phenylenediimino-bridged bis(6-imino-6-deoxy-beta-cyclodextrin)](1).[sodium-6-toluidino-2-naphthalenesulfonate]	3.56	7.2	25.0	Fluorescence spectroscopy	Yu Liu 2003
[m-phenylenediimino-bridged bis(6-imino-6-deoxy-β-cyclodextrin)](1).[sodium-6-toluidino-2-naphthalenesulfonate]	3.96	7.2	25.0	Fluorescence spectroscopy	Yu Liu 2003
[p-phenylenediamino-bridged bis(6-amino-6-deoxy-β-cyclodextrin)](1).[sodium-6-toluidino-2-naphthalenesulfonate]	3.79	7.2	25.0	Fluorescence spectroscopy	Yu Liu 2003
[4,4'-bianilino-bridged bis(6-amino-6-deoxy-β-cyclodextrin)](1).[sodium-6-toluidino-2-naphthalenesulfonate]	3.74	7.2	25.0	Fluorescence spectroscopy	Yu Liu 2003

spironolactone

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
416.57	5	0	4.85				NT_c0222	None		Not checked

SMILES: CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]45CCC(=O)O5)[C@H]13

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[spironolactone]	4.39			phase solubility	Kaneto Uekama 1997
[b-Cyclodextrin](1).[spironolactone]	4.00	2.0	25.0	HPLC-method	Valentino J. Stella 2000
[g-Cyclodextrin](1).[spironolactone]	4.00			phase solubility	Kaneto Uekama 1997
[g-Cyclodextrin](1).[spironolactone]	3.68	2.0	25.0	HPLC-method	Valentino J. Stella 2000
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[spironolactone]	4.20			phase solubility	Kaneto Uekama 1997
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[spironolactone]	4.04	2.0	25.0	HPLC-method	Valentino J. Stella 2000
[2-O-(2-Hydroxy)propyl-g-Cyclodextrin](1).[spironolactone]	3.85			phase solubility	Kaneto Uekama 1997

spironolactone

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
416.57	5	0	4.85				SF_C1700	None		Not checked

SMILES: CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]45CCC(=O)O5)[C@H]13

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[SBE7-b-CD](1).[spironolactone]	4.20		2.0	25.0	HPLC-method	Valentino J. Stella 2000
[SBE7-g-CD](1).[spironolactone]	3.61		2.0	25.0	HPLC-method	Valentino J. Stella 2000

starch-binding domain(SBD) of glucoamylase

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					JN_1	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](2).[starch-binding domain(SBD) of glucoamylase ]	4.74	3.60	4.5	27.0	titration calorimetry	Bent W. Sigurskjold 1994
[b-Cyclodextrin].[starch-binding domain(SBD) of glucoamylase ]	5.77				titration calorimetry	Bent W. Sigurskjold 1994

steroid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C1371	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[steroid]	6.07	5.00	9.0	25.0	Titration Calorimetry	Ronald Breslow 1997

steroid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C1372	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

steroid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C1373	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

steroid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C1374	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

styrene

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
104.15	0	0	2.33				SF_C543	None		Not checked

SMILES: C=Cc1ccccc1

Supramolecules

Name	log K	SD	T(°C)	Method	Ref
[a-Cyclodextrin](1).[styrene]	2.46				Kasi Pitchumani 2005
[b-Cyclodextrin](1).[styrene]	2.54				Kasi Pitchumani 2005
[b-Cyclodextrin](1).[styrene]	4.50	3.53	20.0	UV/VIS spectroscopy	S. Divakar 2000
[g-Cyclodextrin](1).[styrene]	2.57				Kasi Pitchumani 2005