OpenMolDB

aromatic norbornadiene derivative 4

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C1175	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[aromatic norbornadiene derivative 4]	2.52	1.70		25.0	Fluorescence spectroscopy	Jean-Jacques Aaron 1998

ascorbic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
176.12	6	4	-1.41				SF_C1642	None		Not checked

SMILES: OCC(O)C1OC(=C(O)C1=O)O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[ascorbic acid]	0.28	-0.70	7.0	25.0	Calorimetry	I. V. Terekhova 2005
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[ascorbic acid]	0.61	-0.52	7.0	25.0	Calorimetry	I. V. Terekhova 2005
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[ascorbic acid]	0.70	-0.54	2.0	20.0	UV-vis spectroscopy	Irina V. Terekhova 2006
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[ascorbic acid]	0.63	-0.39	2.0	25.0	Calorimetry	Irina V. Terekhova 2006

ascorbic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
176.12	6	4	-1.41				SF_C709	None		Not checked

SMILES: OCC(O)C1OC(=C(O)C1=O)O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

ascorbic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
176.12	6	4	-1.41				VR_C125	None		Not checked

SMILES: OCC(O)C1OC(=C(O)C1=O)O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[ascorbic acid]	0.57			28.0	HPLC	E. Fenyvesi 1999

aspartame

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
294.30	7	3	0.78				JN_328	None		Not checked

SMILES: COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[aspartame]	2.32	1.62			NMR spectroscopy	Soundar Divakar 1991

atrazine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
215.68	5	2	1.92				SF_C915	None		Not checked

SMILES: CCNc1nc(Cl)nc(NC(C)C)n1

Supramolecules

Name	log K	pH	Method	Ref
[a-Cyclodextrin](1).[atrazine]	3.69	7.0	Polarography	L. Pospisil 1998
[b-Cyclodextrin](1).[atrazine]	3.29	7.0	Polarography	L. Pospisil 1998
[g-Cyclodextrin](1).[atrazine]	4.28	7.0	Polarography	L. Pospisil 1998

attaching b-CD moieties into the macromolecular chains of carboxymethylcellulose

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0044	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[attaching b-CD moieties into the macromolecular chains of carboxymethylcellulose](1).[((S)-(+)-6-methoxy-a-methyl-2-naphthaleneacetic acid]	3.20		7.4	25.0	Fluorescence spectroscopy	Reynaldo Villalonga 2006

attaching b-CD moieties into the macromolecular chains of dextran

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0049	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[attaching b-CD moieties into the macromolecular chains of dextran](1).[((S)-(+)-6-methoxy-a-methyl-2-naphthaleneacetic acid]	3.41		7.4	25.0	Fluorescence spectroscopy	Reynaldo Villalonga 2006

attaching b-CD moieties into the macromolecular chains of mannan

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0068	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[attaching b-CD moieties into the macromolecular chains of mannan](1).[((S)-(+)-6-methoxy-a-methyl-2-naphthaleneacetic acid]	3.61		7.4	25.0	Fluorescence spectroscopy	Reynaldo Villalonga 2006

auxin

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
174.18	1	1	0.46				SF_C161	None		Not checked

SMILES: [O-]C(=O)Cc1c[nH]c2ccccc12

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[auxin]	1.78	1.48	7.0	25.0	UV-vis spectroscopy, fluorescence spectroscopy	Alicia V. Veglia 2005
[b-Cyclodextrin](1).[auxin]	2.04	1.48	3.0	25.0	UV-vis spectroscopy, fluorescence spectroscopy	Alicia V. Veglia 2005
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[auxin]	2.15	1.48	7.0	25.0	UV-vis spectroscopy, fluorescence spectroscopy	Alicia V. Veglia 2005
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[auxin]	2.30	1.60	3.0	25.0	UV-vis spectroscopy, fluorescence spectroscopy	Alicia V. Veglia 2005

azelaic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
188.22	4	2	1.89				SF_C158	None		Not checked

SMILES: OC(=O)CCCCCCCC(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[azelaic acid]	3.41	2.78	9.0	80.0	electrospray ionization mass spectrometry	Valérie Gabelica 2003

azobenzene-capped b-cyclodextrin (cis)

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0296	None

SMILES:

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[azobenzene-capped b-cyclodextrin (cis)](1).[ 4,4'-bipyridine]	2.66	7.2	25.0	Circular dichroism spectroscopy	Keith 0. Hodgson 1979
[azobenzene-capped b-cyclodextrin (cis)](1).[cyclohexnol]	2.41	7.2	25.0	Circular dichroism spectroscopy	Keith 0. Hodgson 1979
[azobenzene-capped b-cyclodextrin (cis)](2).[cyclohexnol]	2.80	7.2	25.0	Circular dichroism spectroscopy	Keith 0. Hodgson 1979
[azobenzene-capped b-cyclodextrin (cis)](1).[methoxybenzene]	1.30	7.2	25.0	Circular dichroism spectroscopy	Keith 0. Hodgson 1979
[azobenzene-capped b-cyclodextrin (cis)](2).[methoxybenzene]	2.11	7.2	25.0	Circular dichroism spectroscopy	Keith 0. Hodgson 1979
[azobenzene-capped b-cyclodextrin (cis)](1).[toluene]	1.31	7.2	25.0	Circular dichroism spectroscopy	Keith 0. Hodgson 1979
[azobenzene-capped b-cyclodextrin (cis)](2).[toluene]	1.92	7.2	25.0	Circular dichroism spectroscopy	Keith 0. Hodgson 1979
[azobenzene-capped b-cyclodextrin (cis)](1).[nerol]	2.49	7.2	25.0	Circular dichroism spectroscopy	Keith 0. Hodgson 1979
[azobenzene-capped b-cyclodextrin (cis)](2).[nerol]	2.82	7.2	25.0	Circular dichroism spectroscopy	Keith 0. Hodgson 1979
[azobenzene-capped b-cyclodextrin (cis)](1).[geraniol]	2.44	7.2	25.0	Circular dichroism spectroscopy	Keith 0. Hodgson 1979
[azobenzene-capped b-cyclodextrin (cis)](2).[geraniol]	2.54	7.2	25.0	Circular dichroism spectroscopy	Keith 0. Hodgson 1979

azulene

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
128.17	0	0	2.79				SF_C11	None		Not checked

SMILES: c1ccc2cccc2cc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[azulene]	2.89	2.18	7.0	25.0	Absorption and fluorescence spectroscopy, induced-cirular dicroism spectroscopy	Osama K. Abou-Zied 2005
[g-Cyclodextrin](2).[azulene]	5.65	4.93	7.0	25.0	Absorption and fluorescence spectroscopy, induced-cirular dicroism spectroscopy	Osama K. Abou-Zied 2005

b,b-carotene

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
536.87	0	0	12.61				SF_C1674	None		Not checked

SMILES: CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(CCCC2(C)C)C)\C)\C)/C)/C

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[6A,6'A-O-{[10, 20-bis(4-methlyphenyl)porphyrin-5,15-diyl]di-4,1-phenylene}bis[b-CD]](1).[b,b-carotene]	6.38	5.00	7.0	25.0	Fluorescence spectroscopy	Wolf-Dietrich Woggon 1998

b-CD dimers Py1-Py4 bearing 2,2'-bipyridine-4,4'-dicarboxy tether der. 2

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0151	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-CD dimers Py1-Py4 bearing 2,2'-bipyridine-4,4'-dicarboxy tether der. 2](1).[sodium cholate]	4.10	2.30	7.4	25.0	Isothermal titration calorimetry	Yu Liu 2005