OpenMolDB

5-Ethyl-5-n-propylthiobarbituric acid anion

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
213.28	4	1	1.16				nt1318	None		Not checked

SMILES: S=C(NC(C1(CC)CCC)=O)[N-]C1=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

5-Methylresorcinol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
124.14	2	2	1.41				nt1527	None		Not checked

SMILES: Cc1cc(O)cc(O)c1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[5-Methylresorcinol]	1.68			25.0		Kenneth A. Connors 1995

5-Phenyl-2,4-pentadienoic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
174.20	2	1	2.34				nt1720	None		Not checked

SMILES: OC(=O)C=CC=Cc1ccccc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[5-Phenyl-2,4-pentadienoic acid]	2.86			25.0		Kenneth A. Connors 1995

5-benzoyl-1H-benzimidazol-2-yl-carbamic acide methyl ester

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
295.29	5	2	3.05				NT_a0052	None		Not checked

SMILES: O=C(OC)NC1=NC2=CC(C(C3=CC=CC=C3)=O)=CC=C2N1

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[5-benzoyl-1H-benzimidazol-2-yl-carbamic acide methyl ester]	2.40	7.2	25.0	Higuchi and Connors solubility method	Shehatta, Ibrahim 2002
[a-Cyclodextrin](1).[5-benzoyl-1H-benzimidazol-2-yl-carbamic acide methyl ester]	2.18	7.5	25.0	Higuchi and Connors solubility method	Shehatta, Ibrahim 2002
[b-Cyclodextrin](1).[5-benzoyl-1H-benzimidazol-2-yl-carbamic acide methyl ester]	3.29	7.2	15.0	Higuchi and Connors solubility method	Shehatta, Ibrahim 2002
[b-Cyclodextrin](1).[5-benzoyl-1H-benzimidazol-2-yl-carbamic acide methyl ester]	3.21	7.2	20.0	Higuchi and Connors solubility method	Shehatta, Ibrahim 2002
[b-Cyclodextrin](1).[5-benzoyl-1H-benzimidazol-2-yl-carbamic acide methyl ester]	3.14	7.2	25.0	Higuchi and Connors solubility method	Shehatta, Ibrahim 2002
[b-Cyclodextrin](1).[5-benzoyl-1H-benzimidazol-2-yl-carbamic acide methyl ester]	3.18	7.5	25.0	Higuchi and Connors solubility method	Shehatta, Ibrahim 2002
[b-Cyclodextrin](1).[5-benzoyl-1H-benzimidazol-2-yl-carbamic acide methyl ester]	3.07	7.2	30.0	Higuchi and Connors solubility method	Shehatta, Ibrahim 2002
[b-Cyclodextrin](1).[5-benzoyl-1H-benzimidazol-2-yl-carbamic acide methyl ester]	2.95	7.2	40.0	Higuchi and Connors solubility method	Shehatta, Ibrahim 2002
[g-Cyclodextrin](1).[5-benzoyl-1H-benzimidazol-2-yl-carbamic acide methyl ester]	2.89	7.2	25.0	Higuchi and Connors solubility method	Shehatta, Ibrahim 2002
[g-Cyclodextrin](1).[5-benzoyl-1H-benzimidazol-2-yl-carbamic acide methyl ester]	2.89	7.5	25.0	Higuchi and Connors solubility method	Shehatta, Ibrahim 2002
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[5-benzoyl-1H-benzimidazol-2-yl-carbamic acide methyl ester]	3.46	7.2	15.0	Higuchi and Connors solubility method	Shehatta, Ibrahim 2002
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[5-benzoyl-1H-benzimidazol-2-yl-carbamic acide methyl ester]	3.38	7.2	20.0	Higuchi and Connors solubility method	Shehatta, Ibrahim 2002
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[5-benzoyl-1H-benzimidazol-2-yl-carbamic acide methyl ester]	3.30	7.2	25.0	Higuchi and Connors solubility method	Shehatta, Ibrahim 2002
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[5-benzoyl-1H-benzimidazol-2-yl-carbamic acide methyl ester]	3.26	7.5	25.0	Higuchi and Connors solubility method	Shehatta, Ibrahim 2002
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[5-benzoyl-1H-benzimidazol-2-yl-carbamic acide methyl ester]	3.23	7.2	30.0	Higuchi and Connors solubility method	Shehatta, Ibrahim 2002
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[5-benzoyl-1H-benzimidazol-2-yl-carbamic acide methyl ester]	3.10	7.2	40.0	Higuchi and Connors solubility method	Shehatta, Ibrahim 2002
[Randomly methylated-b-Cyclodextrin (DS ~12)](1).[5-benzoyl-1H-benzimidazol-2-yl-carbamic acide methyl ester]	3.49	7.2	15.0	Higuchi and Connors solubility method	Shehatta, Ibrahim 2002
[Randomly methylated-b-Cyclodextrin (DS ~12)](1).[5-benzoyl-1H-benzimidazol-2-yl-carbamic acide methyl ester]	3.41	7.2	20.0	Higuchi and Connors solubility method	Shehatta, Ibrahim 2002
[Randomly methylated-b-Cyclodextrin (DS ~12)](1).[5-benzoyl-1H-benzimidazol-2-yl-carbamic acide methyl ester]	3.33	7.2	25.0	Higuchi and Connors solubility method	Shehatta, Ibrahim 2002
[Randomly methylated-b-Cyclodextrin (DS ~12)](1).[5-benzoyl-1H-benzimidazol-2-yl-carbamic acide methyl ester]	3.26	7.2	30.0	Higuchi and Connors solubility method	Shehatta, Ibrahim 2002
[Randomly methylated-b-Cyclodextrin (DS ~12)](1).[5-benzoyl-1H-benzimidazol-2-yl-carbamic acide methyl ester]	3.14	7.2	40.0	Higuchi and Connors solubility method	Shehatta, Ibrahim 2002
[Randomly methylated-b-Cyclodextrin (DS ~12)](1).[5-benzoyl-1H-benzimidazol-2-yl-carbamic acide methyl ester]	2.61	2.0	25.0	Higuchi and Connors solubility method	Shehatta, Ibrahim 2002

5-methylhexan-2-one

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
114.19	1	0	2.01				JN_280	None		Not checked

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

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[5-methylhexan-2-one]	1.71	0.03	11.6	25.0	inhibition kinetics method, stopped-flow spectroscopy	Oswald S.Tee 1996
[b-Cyclodextrin](1).[5-methylhexan-2-one]	2.50	1.01	11.6	25.0	inhibition kinetics method, stopped-flow spectroscopy	Oswald S.Tee 1996
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[5-methylhexan-2-one]	2.43	1.34	11.6	25.0	inhibition kinetics method, stopped-flow spectroscopy	Oswald S.Tee 1996

5-nonanol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
144.25	1	1	2.73				VR_C154	None		Not checked

SMILES: CCCCC(O)CCCC

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[5-nonanol]	2.84	1.20		25.0	Surface tension	Yoshihiro Saito 2000

5-phenyldithiolethione

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
212.35	2	0	4.07				SF_C1721	None		Not checked

SMILES: S=[S]1SCC=C1c2ccccc2

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[5-phenyldithiolethione]	3.37	7.0	37.0	HPLC-method	Gilles Dollo 1999
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[5-phenyldithiolethione]	3.46	7.0	37.0	HPLC-method	Gilles Dollo 1999
[SBE7-b-CD](1).[5-phenyldithiolethione]	4.03	7.0	37.0	HPLC-method	Gilles Dollo 1999

5’-Deoxyadenosine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
251.24	7	3	-0.37				SF_C1767	None		Not checked

SMILES: C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[5’-Deoxyadenosine ]	1.34	0.18	7.0	25.0	Circular dichroism spectroscopy	Bradley D. Anderson 1990
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[5’-Deoxyadenosine ]	1.35	0.36	7.0	25.0	Circular dichroism spectroscopy	Bradley D. Anderson 1990

6,6'-Trimethylenediseleno-Bridged Bis-(b-cyclodextrin)

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0030	None

SMILES:

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[6,6'-Trimethylenediseleno-Bridged Bis-(b-cyclodextrin)](1).[methyl orange]	4.24	7.2	25.0	Circular dichroism spectroscopy	Yoshihisa Inoue 1999
[6,6'-Trimethylenediseleno-Bridged Bis-(b-cyclodextrin)](1).[methyl orange]	4.24	7.2	25.0	circular dichroism	Yu Liu 2002
[6,6'-Trimethylenediseleno-Bridged Bis-(b-cyclodextrin)](1).[mordant orange 1]	3.69	7.2	25.0	Circular dichroism spectroscopy	Yoshihisa Inoue 1999
[6,6'-Trimethylenediseleno-Bridged Bis-(b-cyclodextrin)](1).[sodium 2-(p-toluidinyl)naphthalene-6-sulfonate]	4.07	7.2	25.0	Fluorescence spectroscopy	Yoshihisa Inoue 1999
[6,6'-Trimethylenediseleno-Bridged Bis-(b-cyclodextrin)](1).[ammonium 8-anilino-1-naphthalenesulfonate]	2.83	7.2	25.0	Fluorescence spectroscopy	Yoshihisa Inoue 1999
[6,6'-Trimethylenediseleno-Bridged Bis-(b-cyclodextrin)](1).[acridine red]	4.25	7.2	25.0	fluorescence spectroscopy	Yu Liu 2002
[6,6'-Trimethylenediseleno-Bridged Bis-(b-cyclodextrin)](1).[neutral red]	3.71	7.2	25.0	fluorescence spectroscopy	Yu Liu 2002
[6,6'-Trimethylenediseleno-Bridged Bis-(b-cyclodextrin)](1).[methylene blue]	3.60	7.2	25.0	fluorescence spectroscopy	Yu Liu 2002
[6,6'-Trimethylenediseleno-Bridged Bis-(b-cyclodextrin)](1).[methyl red]	3.79	7.2	25.0	UV-vis spectroscopy	Yu Liu 2002

6,6'-[2,2'-diselenobis(benzoyloxyl)]-bridged bis(b-cyclodextrin)

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0131	None

SMILES:

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[6,6'-[2,2'-diselenobis(benzoyloxyl)]-bridged bis(b-cyclodextrin)](1).[Brilliant Green]	3.49	7.2	25.0	UV-vis spectroscopy	Yu Liu 2001
[6,6'-[2,2'-diselenobis(benzoyloxyl)]-bridged bis(b-cyclodextrin)](1).[Crystal Violet]	4.31	7.2	25.0	UV-vis spectroscopy	Yu Liu 2001
[6,6'-[2,2'-diselenobis(benzoyloxyl)]-bridged bis(b-cyclodextrin)](1).[Methyl Orange]	4.44	7.2	25.0	Circular dichroism spectroscopy	Yu Liu 2001
[6,6'-[2,2'-diselenobis(benzoyloxyl)]-bridged bis(b-cyclodextrin)](1).[Auramine O]	3.52	7.2	25.0	UV-vis spectroscopy	Yu Liu 2001
[6,6'-[2,2'-diselenobis(benzoyloxyl)]-bridged bis(b-cyclodextrin)](1).[acridine red]	3.52	7.2	25.0	fluorescence spectroscopy	Yu Liu 2002
[6,6'-[2,2'-diselenobis(benzoyloxyl)]-bridged bis(b-cyclodextrin)](1).[neutral red]	3.37	7.2	25.0	fluorescence spectroscopy	Yu Liu 2002

6,6'-[2,2'-diselenobis[2-(benzoylamino)-ethyleneamino]]-bridged bis(b-cyclodextrin)

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0132	None

SMILES:

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[6,6'-[2,2'-diselenobis[2-(benzoylamino)-ethyleneamino]]-bridged bis(b-cyclodextrin)](1).[Brilliant Green]	4.12	7.2	25.0	UV-vis spectroscopy	Yu Liu 2001
[6,6'-[2,2'-diselenobis[2-(benzoylamino)-ethyleneamino]]-bridged bis(b-cyclodextrin)](1).[Crystal Violet]	4.18	7.2	25.0	UV-vis spectroscopy	Yu Liu 2001
[6,6'-[2,2'-diselenobis[2-(benzoylamino)-ethyleneamino]]-bridged bis(b-cyclodextrin)](1).[Methyl Orange]	4.17	7.2	25.0	Circular dichroism spectroscopy	Yu Liu 2001
[6,6'-[2,2'-diselenobis[2-(benzoylamino)-ethyleneamino]]-bridged bis(b-cyclodextrin)](1).[Tropaeolin OO]	4.17	7.2	25.0	UV-vis spectroscopy	Yu Liu 2001

6,6'-o-Phenylenediseleno-bridged bis(b-cyclodextrin)

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0029	None

SMILES:

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[6,6'-o-Phenylenediseleno-bridged bis(b-cyclodextrin)](1).[sodium 2-(p-toluidinyl)naphthalene-6-sulfonate]	4.38	7.2	25.0	Fluorescence spectroscopy	Yoshihisa Inoue 1999
[6,6'-o-Phenylenediseleno-bridged bis(b-cyclodextrin)](1).[ammonium 8-anilino-1-naphthalenesulfonate]	3.11	7.2	25.0	Fluorescence spectroscopy	Yoshihisa Inoue 1999
[6,6'-o-Phenylenediseleno-bridged bis(b-cyclodextrin)](1).[acridine red]	4.56	7.2	25.0	fluorescence spectroscopy	Yu Liu 2002
[6,6'-o-Phenylenediseleno-bridged bis(b-cyclodextrin)](1).[neutral red]	4.24	7.2	25.0	fluorescence spectroscopy	Yu Liu 2002
[6,6'-o-Phenylenediseleno-bridged bis(b-cyclodextrin)](1).[methylene blue]	3.83	7.2	25.0	fluorescence spectroscopy	Yu Liu 2002
[6,6'-o-Phenylenediseleno-bridged bis(b-cyclodextrin)](1).[methyl orange]	4.81	7.2	25.0	circular dichroism	Yu Liu 2002
[6,6'-o-Phenylenediseleno-bridged bis(b-cyclodextrin)](1).[methyl red]	4.00	7.2	25.0	UV-vis spectroscopy	Yu Liu 2002

6,6'-o-phenylenediseleno-bridged bis(b-cyclodextrin)

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0133	None

SMILES:

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[6,6'-o-phenylenediseleno-bridged bis(b-cyclodextrin)](1).[Brilliant Green]	4.10	7.2	25.0	UV-vis spectroscopy	Yu Liu 2001
[6,6'-o-phenylenediseleno-bridged bis(b-cyclodextrin)](1).[Crystal Violet]	4.52	7.2	25.0	UV-vis spectroscopy	Yu Liu 2001
[6,6'-o-phenylenediseleno-bridged bis(b-cyclodextrin)](1).[Methyl Orange]	4.81	7.2	25.0	Circular dichroism spectroscopy	Yu Liu 2001
[6,6'-o-phenylenediseleno-bridged bis(b-cyclodextrin)](1).[Auramine O]	4.14	7.2	25.0	UV-vis spectroscopy	Yu Liu 2001
[6,6'-o-phenylenediseleno-bridged bis(b-cyclodextrin)](1).[8-anilinonaphthalenesulfonate]	3.11	7.2	25.0	Fluorescence spectroscopy	Yu Liu 2001

6,6'-trimethylenediseleno-bridged bis(b-cyclodextrin)s

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0135	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[6,6'-trimethylenediseleno-bridged bis(b-cyclodextrin)s](1).[cinchonidine]	2.69		7.2	25.0	Fluorescence spectroscopy	Yu Liu 2003
[6,6'-trimethylenediseleno-bridged bis(b-cyclodextrin)s](1).[cinchonine]	2.40		7.2	25.0	Fluorescence spectroscopy	Yu Liu 2003

6,6'S-b-cyclodextrin dimers

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0134	None

SMILES:

Supramolecules

Name	log K	SD	pH	Method	Ref
[6,6'S-b-cyclodextrin dimers](1).[6-(p-Toluidino)-2-naphthalenesulfonic acid]	3.92	2.60	9.0	Fluorescence spectroscopy	A. Ruebner 1997
[6,6'S-b-cyclodextrin dimers](1).[tri-t-butylphenyl-mono-carboxyphenyl-porphyrin]	4.76	4.23	9.0	Fluorescence spectroscopy	A. Ruebner 1997
[6,6'S-b-cyclodextrin dimers](1).[Zn-tri-t-butylphenoxy-mono-sulfophenoxy-phthalocyanine]	6.60	5.85	9.0	Fluorescence spectroscopy	A. Ruebner 1997
[6,6'S-b-cyclodextrin dimers](1).[bis-(3-pyridyloxy)dibenzo-di-naphtho-porphyrazinato-zinc(II)-complex]	5.70	4.70	9.0	Fluorescence spectroscopy	A. Ruebner 1997