OpenMolDB

cis-1,2-Cyclohexanediol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
116.16	2	2	0.28				nt1129	None		Not checked

SMILES: O[C@H]1CCCC[C@H]1O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

cis-1,2-Cyclohexanediol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
116.16	2	2	0.28				SF_C1481	None		Not checked

SMILES: O[C@H]1CCCC[C@H]1O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

cis-1,2-Cyclooctanediol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
144.21	2	2	1.06				SF_C1483	None		Not checked

SMILES: O[C@H]1CCCCCC[C@H]1O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[cis-1,2-Cyclooctanediol]	1.91	0.90	7.0	25.0	Calorimetry	Giuseppina Castronuovo 2000

cis-1,2-Cyclopentanediol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
102.13	2	2	-0.11				SF_C1479	None		Not checked

SMILES: O[C@H]1CCC[C@H]1O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[cis-1,2-Cyclopentanediol ]	1.92	0.85	7.0	25.0	Calorimetry	Giuseppina Castronuovo 2000

cis-1-acetyl-4-[4-[2-(2,4-dichlorophenyl)-2(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]-piperazine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VR_C07	None

SMILES:

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[cis-1-acetyl-4-[4-[2-(2,4-dichlorophenyl)-2(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]-piperazine]	2.92	5.0	25.0	UV spectroscopy	J.J. Torres-Labandeira 1996
[b-Cyclodextrin](1).[cis-1-acetyl-4-[4-[2-(2,4-dichlorophenyl)-2(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]-piperazine]	2.88	5.0	30.0	UV spectroscopy	J.J. Torres-Labandeira 1996
[b-Cyclodextrin](1).[cis-1-acetyl-4-[4-[2-(2,4-dichlorophenyl)-2(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]-piperazine]	3.02	5.0	37.0	UV spectroscopy	J.J. Torres-Labandeira 1996
[b-Cyclodextrin](1).[cis-1-acetyl-4-[4-[2-(2,4-dichlorophenyl)-2(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]-piperazine]	3.10	6.0	25.0	UV spectroscopy	J.J. Torres-Labandeira 1996
[b-Cyclodextrin](1).[cis-1-acetyl-4-[4-[2-(2,4-dichlorophenyl)-2(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]-piperazine]	3.95	6.0	30.0	UV spectroscopy	J.J. Torres-Labandeira 1996
[b-Cyclodextrin](1).[cis-1-acetyl-4-[4-[2-(2,4-dichlorophenyl)-2(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]-piperazine]	3.84	6.0	37.0	UV spectroscopy	J.J. Torres-Labandeira 1996

cis-[[[4'-[(4-butylphenyl)azo]phenyl]oxy]ethyl]trimethylammonuim bromide

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VR_C11	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[cis-[[[4'-[(4-butylphenyl)azo]phenyl]oxy]ethyl]trimethylammonuim bromide]	1.11			25.0	Induced circular dichroism	Keishiro Shiahama 1996

cis-[[[4'-[(4-ethylphenyl)azo]phenyl]oxy]ethyl]trimethylammonuim bromide

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VR_C09	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[cis-[[[4'-[(4-ethylphenyl)azo]phenyl]oxy]ethyl]trimethylammonuim bromide]	0.49			25.0	Induced circular dichroism	Keishiro Shiahama 1996

cis-clomiphene

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
405.96	2	0	6.56				SF_C1176	None		Not checked

SMILES: CCN(CC)CCOc1ccc(cc1)\C(=C(Cl)\c2ccccc2)c3ccccc3

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[cis-clomiphene]	0.48	-0.30	7.4	25.0	HPLC-method	David S. Hage 1998

cis-phenylalanylproline

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
262.30	5	2	1.27				SF_C896	None		Not checked

SMILES: O=C(O)[C@H]1N(C([C@H](CC2=CC=CC=C2)N)=O)CCC1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[cis-phenylalanylproline]	1.98		7.3	27.0	NMR spectroscopy	Cynthia K. Larive 1995

cis-stilbene derivative

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C1342	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[BCD dimer derivative 2](1).[cis-stilbene derivative]	3.48		7.0	25.0	Circular dichroism spectroscopy	Ronald Breslow 1989

citric acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
192.12	7	4	-1.25				VR_C127	None		Not checked

SMILES: OC(=O)CC(O)(CC(O)=O)C(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[citric acid]	1.11			28.0	HPLC	E. Fenyvesi 1999
[b-Cyclodextrin](1).[citric acid]	1.70	1.59			freezing point depression method, osmotic measurements	Masahiko Suzuki 1993

citric acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
192.12	7	4	-1.25				JN_308	None		Not checked

SMILES: OC(=O)CC(O)(CC(O)=O)C(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[citric acid]	1.12	0.61			freezing point depression method, osmotic measurements	Masahiko Suzuki 1993
[g-Cyclodextrin](1).[citric acid]	0.40	0.04			freezing point depression method, osmotic measurements	Masahiko Suzuki 1993

citrulline

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
175.19	6	4	0.64				SF_C457	None		Not checked

SMILES: N[C@@H](CCCNC(N)=O)C(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[Sulfated-a-Cyclodextrin](1).[citrulline]	2.37	1.39	9.4	22.0	affinity capillary electrophoresis	Daniel W. Armstrong 2006
[Sulfated-a-Cyclodextrin](1).[citrulline]	2.35	1.99	4.5	22.0	affinity capillary electrophoresis	Daniel W. Armstrong 2006
[Sulfated-b-Cyclodextrin](1).[citrulline]	3.03	1.76	9.4	22.0	affinity capillary electrophoresis	Daniel W. Armstrong 2006
[Sulfated-b-Cyclodextrin](1).[citrulline]	2.37	1.39	4.5	22.0	affinity capillary electrophoresis	Daniel W. Armstrong 2006

clofibrate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
242.70	3	0	3.06				JN_69	None		Not checked

SMILES: CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1

Supramolecules

Name	log K	T(°C)	Method	Ref
[b-Cyclodextrin](1).[clofibrate]	3.12	25.0	NMR spectroscopy	S. Anguiano-Igea 1997
[Heptakis(2,6-di-O-Methyl)-b-Cyclodextrin (DS ~14) isomeric purity >50%](1).[clofibrate]	3.32	25.0	NMR spectroscopy	S. Anguiano-Igea 1997
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[clofibrate]	2.91	25.0	NMR spectroscopy	S. Anguiano-Igea 1997

concanavalin A

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
552.60	10	3	2.53				JN_AN_2	None		Not checked

SMILES: CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O.CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)N=[N+]=[N-]

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[Soluble b-Cyclodextrin polymer](1).[concanavalin A]	3.94				Surface plasmon resonance	Takashi Yamanoi 2006