OpenMolDB

pyrene-appended GCD (g-P2)

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					CD_002	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[pyrene-appended GCD (g-P1)](1).[pyrene-appended GCD (g-P2)]	4.18			25.0	absorption spectroscopy	Akihiko Ueno 1990

pyridine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
79.10	1	0	1.08				SF_C441	None		Not checked

SMILES: c1ccncc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[pyridine ]	1.10	0.20	7.0	22.0	NMR titration	Daniel W. Armstrong 2006
[b-Cyclodextrin](1).[pyridine ]	1.73	0.26	7.0	22.0	NMR titration	Daniel W. Armstrong 2006
[g-Cyclodextrin](1).[pyridine ]	1.28	0.26	7.0	22.0	NMR titration	Daniel W. Armstrong 2006
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[pyridine ]	1.41	0.49	7.0	22.0	NMR titration	Daniel W. Armstrong 2006
[Sulfated-a-Cyclodextrin](1).[pyridine ]	1.88	1.20	4.5	22.0	affinity capillary electrophoresis	Daniel W. Armstrong 2006
[Sulfated-b-Cyclodextrin](1).[pyridine ]	0.54	-1.00	7.0	22.0	NMR titration	Daniel W. Armstrong 2006
[Sulfated-b-Cyclodextrin](1).[pyridine ]	2.28	1.03	4.5	22.0	affinity capillary electrophoresis	Daniel W. Armstrong 2006
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[pyridine ]	0.98	-0.40	7.0	22.0	NMR titration	Daniel W. Armstrong 2006
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[pyridine ]	1.59	0.56	4.5	22.0	affinity capillary electrophoresis	Daniel W. Armstrong 2006

pyridinephenolates

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
172.20	1	0	2.91				SF_C409	None		Not checked

SMILES: [O-]C1=CC=CC=C1.C2=NC=CC=C2

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[pyridinephenolates]	2.20	1.38	7.0	25.0	UV-vis spectroscopy	Marcos Caroli Rezende 2006

pyridinephenolates

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
172.20	1	0	2.91				SF_C410	None		Not checked

SMILES: [O-]C1=CC=CC=C1.C2=NC=CC=C2

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

pyridinephenolates

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
172.20	1	0	2.91				SF_C411	None		Not checked

SMILES: [O-]C1=CC=CC=C1.C2=NC=CC=C2

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

pyridinephenolates

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
172.20	1	0	2.91				SF_C412	None		Not checked

SMILES: [O-]C1=CC=CC=C1.C2=NC=CC=C2

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[pyridinephenolates]	2.21	1.70	7.0	25.0	UV-vis spectroscopy	Marcos Caroli Rezende 2006

pyridinephenolates

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
172.20	1	0	2.91				SF_C413	None		Not checked

SMILES: [O-]C1=CC=CC=C1.C2=NC=CC=C2

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

pyrocatechol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
110.11	2	2	1.10				SF_C416	None		Not checked

SMILES: Oc1ccccc1O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[pyrocatechol]	2.61			25.0	UV-vis spectroscopy	Jun-Min Wan 2006
[b-Cyclodextrin](1).[pyrocatechol]	2.49			30.0	UV-vis spectroscopy	Jun-Min Wan 2006
[b-Cyclodextrin](1).[pyrocatechol]	2.33			35.0	UV-vis spectroscopy	Jun-Min Wan 2006
[b-Cyclodextrin](1).[pyrocatechol]	2.18			40.0	UV-vis spectroscopy	Jun-Min Wan 2006

pyronine B

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
358.90	2	0	2.56				SF_C22	None		Not checked

SMILES: [Cl-].CCN(CC)c1ccc2cc3ccc(cc3[o+]c2c1)N(CC)CC

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[pyronine B]	3.08	2.95	4.0	21.0	Fluorescence Correlation Spectroscopy	Wajih Al-Soufi 2005

pyronine Y

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
302.80	2	0	1.00				SF_C21	None		Not checked

SMILES: [Cl-].CN(C)c1ccc2cc3ccc(cc3[o+]c2c1)N(C)C

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[pyronine Y]	2.56	2.74	4.0	21.0	Fluorescence Correlation Spectroscopy	Wajih Al-Soufi 2005

pyrrolidine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
71.12	1	1	0.70				JN_343	None		Not checked

SMILES: C1CCNC1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[pyrrolidine]	0.78			25.0	fluorescence spectroscopy	Emilia Iglesias 1998

quercetin

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
302.24	6	5	1.99				SF_C1224	None		Not checked

SMILES: Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[quercetin]	2.11		7.0	25.0	UV-vis spectroscopy	S. Tommasini 2004
[b-Cyclodextrin](1).[quercetin]	3.06	1.72	7.0	25.0	Fluorescence Spectroscopy and Ferric Reducing/Antioxidant Power Assay (FRAP) techniques	Emilio Alvarez-Parrilla 2005
[a-Cyclodextrin](1).[quercetin]	1.28		7.0	25.0	UV-vis spectroscopy	S. Tommasini 2004

quercetin

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
302.24	6	5	1.99				SF_C25	None		Not checked

SMILES: Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

quinidine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
324.42	4	1	3.11				SF_C886	None		Not checked

SMILES: COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[g-Cyclodextrin](1).[quinidine]	2.31		7.2	25.0	Fluorescence spectroscopy	Yu Liu 2003

quinine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
324.42	4	1	3.11				SF_C885	None		Not checked

SMILES: COc1ccc2nccc([C@@H](O)[C@@H]3C[C@H]4CCN3C[C@@H]4C=C)c2c1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[g-Cyclodextrin](1).[quinine]	2.34		7.2	25.0	Fluorescence spectroscopy	Yu Liu 2003