OpenMolDB

(S)-mandelic acid methyl ester

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
166.17	3	1	0.89				SF_C1084	None		Not checked

SMILES: COC(=O)[C@H](C1=CC=CC=C1)O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[(S)-mandelic acid methyl ester ]	1.83	0.30	6.9	25.0	Microcalorimetry	Yoshihisa Inoue 2000
[b-Cyclodextrin](1).[(S)-mandelic acid methyl ester ]	1.78	0.48	4.8	25.0	Microcalorimetry	Yoshihisa Inoue 2000

(S)-phenyllactic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
166.17	3	2	0.98				SF_C1100	None		Not checked

SMILES: C[C@@](O)(C(O)=O)c1ccccc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[(S)-phenyllactic acid]	1.94		6.9	25.0	Microcalorimetry	Yoshihisa Inoue 2000

(S)-phenyllactic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
166.17	3	2	0.98				SF_C1579	None		Not checked

SMILES: C[C@@](O)(C(O)=O)c1ccccc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[mono-(6-amino-6-deoxy)-b-CD](1).[(S)-phenyllactic acid ]	2.28	0.30	6.9	25.0	Titration Calorimetry	Yoshihisa Inoue 2002
[b-Cyclodextrin](1).[(S)-phenyllactic acid ]	1.92		6.9	25.0	Titration Calorimetry	Yoshihisa Inoue 2002

(S)-propranolol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
259.34	3	2	2.97				SF_C1106	None		Not checked

SMILES: CC(C)NC[C@@H](COC1=CC=CC2=CC=CC=C21)O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[(S)-propranolol ]	2.06	1.00	4.8	25.0	Microcalorimetry	Yoshihisa Inoue 2000

(a,w-decnediyl)-l-(4,4'-bipyridinium)-1"-(pyrazinium) diodide

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C1155	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[(a,w-decnediyl)-l-(4,4'-bipyridinium)-1"-(pyrazinium) diodide]	3.15	2.11	7.0	25.0	NMR spectroscopy	Donald H. Macartney 1994

(a,w-dodecanediyl)-l-(4,4'-bipyridinium)-1"-(pyrazinium) diodide

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C1157	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[(a,w-dodecanediyl)-l-(4,4'-bipyridinium)-1"-(pyrazinium) diodide]	3.62	2.48	7.0	25.0	NMR spectroscopy	Donald H. Macartney 1994

(a,w-nonanediyl)-l-(4,4'-bipyridinium)-1"-(pyrazinium) diodide

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C1154	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[(a,w-nonanediyl)-l-(4,4'-bipyridinium)-1"-(pyrazinium) diodide]	2.34	1.48	7.0	25.0	NMR spectroscopy	Donald H. Macartney 1994

(a,w-octanediyl)-l-(4,4'-bipyridinium)-1"-(pyrazinium) diodide

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C1153	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[(a,w-octanediyl)-l-(4,4'-bipyridinium)-1"-(pyrazinium) diodide]	1.62	0.48	7.0	25.0	NMR spectroscopy	Donald H. Macartney 1994

(a,w-undecanediyl)-l-(4,4'-bipyridinium)-1"-(pyrazinium) diodide

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C1156	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[(a,w-undecanediyl)-l-(4,4'-bipyridinium)-1"-(pyrazinium) diodide]	3.45	2.52	7.0	25.0	NMR spectroscopy	Donald H. Macartney 1994

(b-CD)-S-(CH2)2-S-(b-CD)

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0120	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[(b-CD)-S-(CH2)2-S-(b-CD)](1).[6-(4-tert-butylanilino)-naphtalene-2-sulfonate]	6.91		7.0	25.0	fluorescence spectroscopy	Lincoln, Stephen F. 1996

(b-CD)-S-(CH2)6-S-(b-CD)

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0121	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[(b-CD)-S-(CH2)6-S-(b-CD)](1).[6-(4-tert-butylanilino)-naphtalene-2-sulfonate]	5.18		7.0	25.0	fluorescence spectroscopy	Lincoln, Stephen F. 1996

(b-CD)-S-S-(b-CD)

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0122	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[(b-CD)-S-S-(b-CD)](1).[6-(4-tert-butylanilino)-naphtalene-2-sulfonate]	4.90		7.0	25.0	fluorescence spectroscopy	Lincoln, Stephen F. 1996

(b-CD)2gl {N,N'-bis(6A-deoxy-6A-b-cyclodextrin)glutaramide}

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0113	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[(b-CD)2gl {N,N'-bis(6A-deoxy-6A-b-cyclodextrin)glutaramide}](1).[6-(p-toluidino)-2-naphtalene-6-sulfonate]	4.11	1.30	7.0	25.0	fluorescence spectroscopy	Lincoln, Stephen F. 1996

(b-CD)2ma {N,N'-bis(6A-deoxy-6A-b-cyclodextrin)malonamide}

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0114	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[(b-CD)2ma {N,N'-bis(6A-deoxy-6A-b-cyclodextrin)malonamide}](1).[6-(p-toluidino)-2-naphtalene-6-sulfonate]	4.04	1.00	7.0	25.0	fluorescence spectroscopy	Lincoln, Stephen F. 1996

(b-CD)2ox {N,N'-bis(6A-deoxy-6A-b-cyclodextrin)oxalamide}

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0115	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[(b-CD)2ox {N,N'-bis(6A-deoxy-6A-b-cyclodextrin)oxalamide}](1).[6-(p-toluidino)-2-naphtalene-6-sulfonate]	4.51	1.95	7.0	25.0	fluorescence spectroscopy	Lincoln, Stephen F. 1996