OpenMolDB

a-Naphtholphthalein

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					nt1549	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[a-Naphtholphthalein]	2.78			25.0		Kenneth A. Connors 1995

a-Naphtholphthalein

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					nt1953	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[g-Cyclodextrin](1).[a-Naphtholphthalein]	3.11			25.0		Kenneth A. Connors 1995

a-cyclodextrin-based molecular tube

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0149	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-cyclodextrin-based molecular tube](0.5).[octylsulfonate]	4.03	2.90	7.0	25.0	isothermal titration calorimetry	Nobuhiko Yui 2001
[a-cyclodextrin-based molecular tube](0.5).[decylsulfonate]	4.67	2.70	7.0	25.0	isothermal titration calorimetry	Nobuhiko Yui 2001
[a-cyclodextrin-based molecular tube](0.5).[dodecylsulfonate]	5.10	3.60	7.0	25.0	isothermal titration calorimetry	Nobuhiko Yui 2001
[a-cyclodextrin-based molecular tube](0.5).[dodecylsulfonate]	4.80	3.64	7.0	15.0	isothermal titration calorimetry	Nobuhiko Yui 2001
[a-cyclodextrin-based molecular tube](0.5).[dodecylsulfonate]	4.99	3.84	7.0	35.0	isothermal titration calorimetry	Nobuhiko Yui 2001

a-ethyl-2,4,6-trimethoxybenzyl tertbutyl nitroxide

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
296.38	5	0	3.61				SF_C663	None		Not checked

SMILES: [O]N(C(CC)C1=C(OC)C=C(OC)C=C1OC)C(C)(C)C

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[g-Cyclodextrin](1).[a-ethyl-2,4,6-trimethoxybenzyl tertbutyl nitroxide ]	1.92		7.0	25.0	Electron Paramagnetic Resonance	Yoshimi Sueishi 2004

a-phenyl-N-tert-butylnitrone

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
177.24	0	0	2.94				JN_388	None		Not checked

SMILES: [O-][N+](C(C)(C)C)=CC1=CC=CC=C1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[a-phenyl-N-tert-butylnitrone]	2.07				NMR spectroscopy	Paul Tordo 2004

acebutolol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
336.43	6	3	2.83				SF_C774	None		Not checked

SMILES: CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[heptakis(2,3-dimethyl-6-sulfate)-beta-CD](1).[acebutolol]	1.86		4.0	20.0	Capillary electrophoresis	Jong Seong Kang 2004

acetic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
60.05	2	1	0.09				SF_C431	None		Not checked

SMILES: CC(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[acetic acid]	1.50	0.46	7.0	22.0	NMR titration	Daniel W. Armstrong 2006
[a-Cyclodextrin](1).[acetic acid]	1.16	0.28			freezing point depression method, osmotic measurements	Masahiko Suzuki 1993

acetic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
60.05	2	1	0.09				JN_301	None		Not checked

SMILES: CC(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

acetic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
60.05	2	1	0.09				SF_C811	None		Not checked

SMILES: CC(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[acetic acid ]	1.30	0.30		25.0		Ágnes Buvári-Barcza 2002
[b-CD: benzoic acid complex](1).[acetic acid ]	0.16	-1.05		25.0		Ágnes Buvári-Barcza 2002

acetone

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
58.08	1	0	0.60				JN_263	None		Not checked

SMILES: CC(C)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[acetone]	0.47	-1.28	11.6	25.0	inhibition kinetics method, stopped-flow spectroscopy	Oswald S.Tee 1996
[b-Cyclodextrin](1).[acetone]	0.44	-0.51	8.0	25.0	displacement of a fluorescent probe	Oswald S.Tee 1996
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[acetone]	0.38	-1.24	11.6	25.0	inhibition kinetics method	Oswald S.Tee 1996

acetophenone

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
120.15	1	0	1.89				JN_284	None		Not checked

SMILES: CC(=O)c1ccccc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[acetophenone]	1.10	-0.28	11.6	25.0	inhibition kinetics method, stopped-flow spectroscopy	Oswald S.Tee 1996
[b-Cyclodextrin](1).[acetophenone]	2.09	0.92	11.6	25.0	inhibition kinetics method, stopped-flow spectroscopy	Oswald S.Tee 1996
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[acetophenone]	2.15	0.63	11.6	25.0	inhibition kinetics method, stopped-flow spectroscopy	Oswald S.Tee 1996

acetovanillone

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
166.17	3	1	1.60				SF_C676	None		Not checked

SMILES: COc1cc(ccc1O)C(C)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[acetovanillone]	2.97		7.0	25.0	isothermal titration calorimetry	De-Zhi Sun 2006

acetylene derivative

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C1337	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[BCD dimer derivative 2](1).[acetylene derivative ]	3.95	3.30			Circular dichroism spectroscopy	Ronald Breslow 1989

acitretin

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
326.43	3	1	5.17				SF_C1772	None		Not checked

SMILES: COc1cc(C)c(\C=C\C(C)=C\C=C\C(C)=C\C(O)=O)c(C)c1C

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[acitretin]	3.64	2.69	7.4	25.0	HPLC-method	Paul C. Ho 2003
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[acitretin]	1.94	0.95	9.0	25.0	HPLC-method	Paul C. Ho 2003
[Randomly methylated-b-Cyclodextrin (DS ~12)](1).[acitretin]	4.37	3.10	7.4	25.0	HPLC-method	Paul C. Ho 2003
[Randomly methylated-b-Cyclodextrin (DS ~12)](1).[acitretin]	2.20	1.45	9.0	25.0	HPLC-method	Paul C. Ho 2003

acitretin

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
326.43	3	1	5.17				SF_C1773	None		Not checked

SMILES: COc1cc(C)c(\C=C\C(C)=C\C=C\C(C)=C\C(O)=O)c(C)c1C

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref