OpenMolDB

Number of molecules: 5059

4,4'-bipyridine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
156.18	2	0	2.14				SF_C1301	None		Not checked

SMILES: c1cc(ccn1)c2ccncc2

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[ 4,4'-bipyridine]	2.23	1.32	7.0	25.0	NMR spectroscopy	Dona1 H. Macartney 1993
[b-Cyclodextrin](1).[ 4,4'-bipyridine]	2.14		7.2	25.0	Circular dichroism spectroscopy	Keith 0. Hodgson 1979
[azobenzene-capped b-cyclodextrin (cis)](1).[ 4,4'-bipyridine]	2.66		7.2	25.0	Circular dichroism spectroscopy	Keith 0. Hodgson 1979

b-CD-epichlorohydrin oligomer

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0305	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[ b-CD-epichlorohydrin oligomer](1).[pyrene]	2.08		7.0	25.0	Fluorescence spectroscopy	J. N. Demas 1993

"3"

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					JN_168	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).["3"]	3.00	2.00	10.0	25.0	UV-vis spectroscopy	Rita H. de Rossi 1995
[b-Cyclodextrin](2).["3"]	1.95	1.48	10.0	25.0	UV-vis spectroscopy	Rita H. de Rossi 1995

( 5Z, 13E)-(9R, 11 R, 15R)-9-chloro-11,15-dihydroxy-16,16-dimethyl-5,13-prostadienoic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
400.98	4	3	4.93				SF_C1738	None		Not checked

SMILES: CCCCC(C)(C)[C@H](O)/C=C/[C@H]1[C@H](O)C[C@@H](Cl)[C@@H]1C\C=C/CCCC(O)=O

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[( 5Z, 13E)-(9R, 11 R, 15R)-9-chloro-11,15-dihydroxy-16,16-dimethyl-5,13-prostadienoic acid]	3.22	7.0	15.0	UV-vis spectroscopy	Kaneto Uekama 1990
[a-Cyclodextrin](1).[( 5Z, 13E)-(9R, 11 R, 15R)-9-chloro-11,15-dihydroxy-16,16-dimethyl-5,13-prostadienoic acid]	3.05	7.0	25.0	UV-vis spectroscopy	Kaneto Uekama 1990
[a-Cyclodextrin](1).[( 5Z, 13E)-(9R, 11 R, 15R)-9-chloro-11,15-dihydroxy-16,16-dimethyl-5,13-prostadienoic acid]	2.92	7.0	35.0	UV-vis spectroscopy	Kaneto Uekama 1990
[b-Cyclodextrin](1).[( 5Z, 13E)-(9R, 11 R, 15R)-9-chloro-11,15-dihydroxy-16,16-dimethyl-5,13-prostadienoic acid]	3.46	7.0	15.0	UV-vis spectroscopy	Kaneto Uekama 1990
[b-Cyclodextrin](1).[( 5Z, 13E)-(9R, 11 R, 15R)-9-chloro-11,15-dihydroxy-16,16-dimethyl-5,13-prostadienoic acid]	3.37	7.0	25.0	UV-vis spectroscopy	Kaneto Uekama 1990
[b-Cyclodextrin](1).[( 5Z, 13E)-(9R, 11 R, 15R)-9-chloro-11,15-dihydroxy-16,16-dimethyl-5,13-prostadienoic acid]	3.30	7.0	35.0	UV-vis spectroscopy	Kaneto Uekama 1990
[g-Cyclodextrin](1).[( 5Z, 13E)-(9R, 11 R, 15R)-9-chloro-11,15-dihydroxy-16,16-dimethyl-5,13-prostadienoic acid]	2.99	7.0	15.0	UV-vis spectroscopy	Kaneto Uekama 1990
[g-Cyclodextrin](1).[( 5Z, 13E)-(9R, 11 R, 15R)-9-chloro-11,15-dihydroxy-16,16-dimethyl-5,13-prostadienoic acid]	2.79	7.0	25.0	UV-vis spectroscopy	Kaneto Uekama 1990
[g-Cyclodextrin](1).[( 5Z, 13E)-(9R, 11 R, 15R)-9-chloro-11,15-dihydroxy-16,16-dimethyl-5,13-prostadienoic acid]	2.64	7.0	35.0	UV-vis spectroscopy	Kaneto Uekama 1990

((5-chloro-N-2-chloro-4-nitrophenyl)-2-hydroxybenzamide

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C125	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[((5-chloro-N-2-chloro-4-nitrophenyl)-2-hydroxybenzamide]	1.30		6.5	30.0	HPLC-method	Melgardt M. de Villiers 2005
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](0.5).[((5-chloro-N-2-chloro-4-nitrophenyl)-2-hydroxybenzamide]	2.53		6.5	30.0	HPLC-method	Melgardt M. de Villiers 2005

((S)-(+)-6-methoxy-a-methyl-2-naphthaleneacetic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C599	None

SMILES:

Supramolecules

Name	log K	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 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 mannan](1).[((S)-(+)-6-methoxy-a-methyl-2-naphthaleneacetic acid]	3.61	7.4	25.0	Fluorescence spectroscopy	Reynaldo Villalonga 2006
[b-Cyclodextrin](1).[((S)-(+)-6-methoxy-a-methyl-2-naphthaleneacetic acid]	3.26	7.4	25.0	Fluorescence spectroscopy	Reynaldo Villalonga 2006

(+)-6-methoxy-α-methyl-2-naphthalene-acetic sodium salt

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
252.24	2	0	1.70				SF_C952	None		Not checked

SMILES: O=C([O-])C(C)C1=CC=C2C=C(OC)C=CC2=C1.[Na+]

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[(+)-6-methoxy-α-methyl-2-naphthalene-acetic sodium salt]	3.03	0.60	7.0	25.0	Fluorescence spectroscopy	Margarita Valero 2004

(+)-a-Methylbenzylamine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
121.18	1	1	2.41				nt0550	None		Not checked

SMILES: NC(C)C1=CC=CC=C1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[(+)-a-Methylbenzylamine]	1.41			25.0		Kenneth A. Connors 1995

(+)-a-pinene

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C630	None

SMILES:

Supramolecules

Name	log K	T(°C)	Method	Ref
[a-Cyclodextrin](1).[(+)-a-pinene]	1.92	60.0	Gas chromatography	Monika Asztemborska 2005
[a-Cyclodextrin](2).[(+)-a-pinene]	1.32	60.0	Gas chromatography	Monika Asztemborska 2005
[b-Cyclodextrin](1).[(+)-a-pinene]	1.81	60.0	Gas chromatography	Monika Asztemborska 2005

(+)-amido tetralins

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C478	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[(+)-amido tetralins]	1.96		7.0	40.0	HPLC method	C. Vaccher 2003

(+)-b-pinene

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C632	None

SMILES:

Supramolecules

Name	log K	T(°C)	Method	Ref
[a-Cyclodextrin](1).[(+)-b-pinene]	2.04	60.0	Gas chromatography	Monika Asztemborska 2005
[a-Cyclodextrin](2).[(+)-b-pinene]	0.95	60.0	Gas chromatography	Monika Asztemborska 2005
[b-Cyclodextrin](1).[(+)-b-pinene]	2.00	60.0	Gas chromatography	Monika Asztemborska 2005

(+)-borneol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
154.25	1	1	2.19				NT_a0033	None		Not checked

SMILES: CC1(C)C2CCC1(C)C(O)C2

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[(+)-borneol]	3.40		8.3	25.0	Absorption spectroscopy	Ueno, Akihiko 1997

(+)-borneol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
154.25	1	1	2.19				NT_b0156	None		Not checked

SMILES: CC1(C)C2CCC1(C)C(O)C2

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[L-Trp-b-CD](1).[(+)-borneol]	3.29		7.2	25.0	spectrofluorometric titration	Yu Liu 1999

(+)-borneol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
154.25	1	1	2.19				SF_C1024	None		Not checked

SMILES: CC1(C)C2CCC1(C)C(O)C2

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[mono[6-(p-metholxylphenylseleno)-6-deoxy]-b-cyclodextrin](1).[(+)-borneol ]	3.64		7.2	25.0	Circular dichroism spectroscopy	Yu Liu 1999
[mono[6-(ptolylseleno)-6-deoxy]-b-cyclodextrin](1).[(+)-borneol ]	4.16		7.2	25.0	Circular dichroism spectroscopy	Yu Liu 1999

(+)-borneol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
154.25	1	1	2.19				SF_C1143	None		Not checked

SMILES: CC1(C)C2CCC1(C)C(O)C2

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[mono[6-O-(1-benzotriazole)]-b-cyclodextrin](1).[(+)-borneol ]	4.58		7.2	25.0	Differential circular dichroism spectroscopy	Yu Liu 2001
[mono[6-benzylseleno-6-deoxy]-b-cyclodextrin](1).[(+)-borneol ]	3.76		7.2	25.0	Differential circular dichroism spectroscopy	Yu Liu 2001