OpenMolDB

Rhodamine B

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
479.01	4	1	3.93				SF_C757	None		Not checked

SMILES: [Cl-].CCN(CC)c1ccc2c(c1)[o+]c3cc(ccc3c2c4ccccc4C(O)=O)N(CC)CC

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[L-Met-b-CD](1).[Rhodamine B]	3.45	7.2	25.0	Fluorescence spectroscopy	Yu Liu 2000
[L-Pro-b-CD](1).[Rhodamine B]	3.20	7.2	25.0	Fluorescence spectroscopy	Yu Liu 2000
[L-Ile-b-CD](1).[Rhodamine B]	3.11	7.2	25.0	Fluorescence spectroscopy	Yu Liu 2000

Ro 28-2653

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
485.49	8	2	3.83				SF_C1250	None		Not checked

SMILES: C1CN(CCN1C2=CC=C(C=C2)[N+](=O)[O-])C3(C(=O)NC(=O)NC3=O)C4=CC=C(C=C4)C5=CC=CC=C5

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[Ro 28-2653]	3.32	7.0	37.0	HPLC-method	Bertholet Pascal 2005
[g-Cyclodextrin](1).[Ro 28-2653]	2.54	7.0	37.0	HPLC-method	Bertholet Pascal 2005
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[Ro 28-2653]	4.10	7.0	37.0	HPLC-method	Bertholet Pascal 2005
[Randomly methylated-b-Cyclodextrin (DS ~12)](1).[Ro 28-2653]	4.44	7.0	37.0	HPLC-method	Bertholet Pascal 2005
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](2).[Ro 28-2653]	1.16	7.0	37.0	HPLC-method	Bertholet Pascal 2005
[Randomly methylated-b-Cyclodextrin (DS ~12)](2).[Ro 28-2653]	1.36	7.0	37.0	HPLC-method	Bertholet Pascal 2005

Rocuronium Bromide

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
609.68	5	1	1.31				SF_C1677	None		Not checked

SMILES: [Br-].CC(=O)O[C@H]1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)N5CCOCC5)[N+]6(CCCC6)CC=C

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[Rocuronium Bromide]	3.52	2.70		30.0	NMR spectroscopy	Lee Fielding 2002
[g-Cyclodextrin](1).[Rocuronium Bromide]	4.26	3.30		30.0	NMR spectroscopy	Lee Fielding 2002

Rose bengal

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
1017.64	2	0	8.10				NT_a0005	None		Not checked

SMILES: [Na+].[Na+].[O-]C(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C2=C3C=C(I)C(=O)C(=C3Oc4c(I)c([O-])c(I)cc24)I

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[g-Cyclodextrin](1).[Rose bengal]	2.00				Induced circular dichroism absorption spectroscopy and steady-state and picosecond time resolved fluorescence spectroscopy	Flamigni, Lucia 1993

S and R-tryptophan anion

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					JN_396-7	None

SMILES: S

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[6A-(3-Aminopropylamino)-6A-deoxy-BCD complex with Zn2+](1).[S and R-tryptophan anion]	5.30	0.10		25.0	pH titration	Stephen F. Lincoln 1994

S-(+)-

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C1709	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[Sulfated-a-Cyclodextrin](1).[S-(+)-]	3.53	1.90	2.5	25.0	Capillary electrophoresis	Claude Vaccher 2005
[Sulfated-b-Cyclodextrin](1).[S-(+)-]	3.17	1.60	2.5	25.0	Capillary electrophoresis	Claude Vaccher 2005

S-(+)-3-amino-2-(4-chlorophenyl)-2-hydroxy-propylsulfonic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
265.71	5	3	2.16				SF_C1714	None		Not checked

SMILES: O=S(C[C@](O)(C1=CC=C(Cl)C=C1)CN)(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[Sulfated-a-Cyclodextrin](1).[S-(+)-3-amino-2-(4-chlorophenyl)-2-hydroxy-propylsulfonic acid]	2.01	0.95	2.5	25.0	Capillary electrophoresis	Claude Vaccher 2005
[Sulfated-b-Cyclodextrin](1).[S-(+)-3-amino-2-(4-chlorophenyl)-2-hydroxy-propylsulfonic acid]	2.06	1.00	2.5	25.0	Capillary electrophoresis	Claude Vaccher 2005

S-(+)-3-amino-2-(4-chlorophenyl)propylphosphonic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
249.63	4	3	2.26				SF_C1711	None		Not checked

SMILES: OP(C[C@@H](C1=CC=C(Cl)C=C1)CN)(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[Sulfated-a-Cyclodextrin](1).[S-(+)-3-amino-2-(4-chlorophenyl)propylphosphonic acid]	2.30	1.00	2.5	25.0	Capillary electrophoresis	Claude Vaccher 2005
[Sulfated-b-Cyclodextrin](1).[S-(+)-3-amino-2-(4-chlorophenyl)propylphosphonic acid]	2.23	1.00	2.5	25.0	Capillary electrophoresis	Claude Vaccher 2005

S-(+)-3-amino-2-(4-chlorophenyl)propylsulfonic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
249.71	4	2	3.05				SF_C1713	None		Not checked

SMILES: O=S(C[C@@H](C1=CC=C(Cl)C=C1)CN)(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[Sulfated-a-Cyclodextrin](1).[S-(+)-3-amino-2-(4-chlorophenyl)propylsulfonic acid]	2.00	1.00	2.5	25.0	Capillary electrophoresis	Claude Vaccher 2005
[Sulfated-b-Cyclodextrin](1).[S-(+)-3-amino-2-(4-chlorophenyl)propylsulfonic acid]	2.18	1.04	2.5	25.0	Capillary electrophoresis	Claude Vaccher 2005

S-1-T3

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C212	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[S-1-T3]	1.20					George W. Gokel 2003

S-1-T3

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C226	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[S-1-T3]	2.55					George W. Gokel 2003

S-1-T5

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C314	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[S-1-T5]	1.53					George W. Gokel 2003

S-1-T5

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C332	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[S-1-T5]	1.72					George W. Gokel 2003

S-1-T7

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C360	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[S-1-T7]	2.45					George W. Gokel 2003

S-1-T7

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C378	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[Heptakis(2,3,6-tri-O-Methyl)-b-Cyclodextrin](1).[S-1-T7]	2.06	0.60				George W. Gokel 2003