OpenMolDB

S-Nitroso-N-acetylpenicillamine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
220.25	7	2	1.16				nt1961	None		Not checked

SMILES: CC(=O)N[C@H](C(O)=O)C(C)(C)SN=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[g-Cyclodextrin](1).[S-Nitroso-N-acetylpenicillamine]	1.59			25.0		Kenneth A. Connors 1995

S-S linked b-cyclodextrin dimer

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0011	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[S-S linked b-cyclodextrin dimer](2).[di-2-(1-adamantyl)ethyl hydrogenophosphate in anionic form]	7.26		7.0			Carlos Jaime 2006
[S-S linked b-cyclodextrin dimer](1).[dequalinium chloride]	4.23		4.0	25.0	Fluorescence spectroscopy	Bo Tang 2005

S-amido tetralins

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C480	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[S-amido tetralins]	2.06		7.0	40.0	HPLC method	C. Vaccher 2003

S-amido tetralins

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C483	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

S-borneol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
154.25	1	1	2.19				SF_C404	None		Not checked

SMILES: CC1(C)C2(C)CCC1C[C@@H]2O

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[NC0-b-CD](1).[S-borneol]	5.20	7.0	25.0	Fluorescence spectroscopy	Hiroshi Ikeda 2005
[NC4-b-CD](1).[S-borneol]	3.81	7.0	25.0	Fluorescence spectroscopy	Hiroshi Ikeda 2005
[NC0-g-CD](1).[S-borneol]	3.81	7.0	25.0	Fluorescence spectroscopy	Hiroshi Ikeda 2005

S-tryptophan

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
204.23	3	3	1.82				JN_401	None		Not checked

SMILES: N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[6A-(3-Aminopropylamino)-6A-deoxy-BCD complex with Cu2+](1).[S-tryptophan]	5.40	0.10		25.0	pH titration	Stephen F. Lincoln 1994

S-tryptophan anion

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
203.22	2	2	0.49				JN_397	None		Not checked

SMILES: N[C@@H](CC1=CNC2=C1C=CC=C2)C([O-])=O

Supramolecules

Name	log K	SD	T(°C)	Method	Ref
[6A-(3-Aminopropylamino)-6A-deoxy-BCD complex with Co2+](1).[S-tryptophan anion]	4.32	0.05	25.0	pH titration	Stephen F. Lincoln 1994
[6A-(3-Aminopropylamino)-6A-deoxy-BCD complex with Cu2+](1).[S-tryptophan anion]	8.09	0.05	25.0	pH titration	Stephen F. Lincoln 1994
[6A-(3-Aminopropylamino)-6A-deoxy-BCD complex with Ni2+](1).[S-tryptophan anion]	5.10	0.20	25.0	pH titration	Stephen F. Lincoln 1994

SBE7-b-CD

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0322	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[SBE7-b-CD](1).[spironolactone]	4.20		2.0	25.0	HPLC-method	Valentino J. Stella 2000
[SBE7-b-CD](1).[anetholetrithione]	4.11		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
[SBE7-b-CD](1).[dimethyldithiolethione]	2.88		7.0	37.0	HPLC-method	Gilles Dollo 1999
[SBE7-b-CD](1).[dithiolethione]	2.56		7.0	37.0	HPLC-method	Gilles Dollo 1999
[SBE7-b-CD](1).[dithiolethione]	2.26		7.0	37.0	UV-vis spectroscopy	Gilles Dollo 1999
[SBE7-b-CD](1).[3-[2-[4-(3-chloro-2-methylphenyl)-1-piperazinyl]ethyl]-5,6-dimethoxy-1-(4-imidazolylmethyl)-1H-indazole dihydrochloride 3.5 hydrate]	3.97	3.18	4.0	15.0	Circular dichroism spectroscopy	Kaneto Uekama 2003
[SBE7-b-CD](1).[3-[2-[4-(3-chloro-2-methylphenyl)-1-piperazinyl]ethyl]-5,6-dimethoxy-1-(4-imidazolylmethyl)-1H-indazole dihydrochloride 3.5 hydrate]	3.91	3.04	4.0	25.0	Circular dichroism spectroscopy	Kaneto Uekama 2003
[SBE7-b-CD](1).[3-[2-[4-(3-chloro-2-methylphenyl)-1-piperazinyl]ethyl]-5,6-dimethoxy-1-(4-imidazolylmethyl)-1H-indazole dihydrochloride 3.5 hydrate]	3.88	2.83	4.0	30.0	Circular dichroism spectroscopy	Kaneto Uekama 2003
[SBE7-b-CD](1).[3-[2-[4-(3-chloro-2-methylphenyl)-1-piperazinyl]ethyl]-5,6-dimethoxy-1-(4-imidazolylmethyl)-1H-indazole dihydrochloride 3.5 hydrate]	3.86	2.88	4.0	37.0	Circular dichroism spectroscopy	Kaneto Uekama 2003
[SBE7-b-CD](1).[bupivacaine]	2.17	0.85		37.0	HPLC	Gilles Dollo 1998

SBE7-g-CD

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0323	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[SBE7-g-CD](1).[spironolactone]	3.61		2.0	25.0	HPLC-method	Valentino J. Stella 2000

SCN-

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
63.12	2	2	0.53				JN_O_5	None		Not checked

SMILES: NCS

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[SCN-]	1.35	-0.52	0.7	25.0	UV and NMR spectroscopy	Yoshihisa Matsui 1994

Safranine T

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
350.84	3	2	1.61				SF_C973	None		Not checked

SMILES: [Cl-].Cc1cc2nc3c(C)c(N)ccc3[n+](c4ccccc4)c2cc1N

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[Safranine T]	2.20		7.2	20.0	Fluorescence spectroscopy	Shaomin Shuang 2005
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[Safranine T]	2.78		7.2	20.0	Fluorescence spectroscopy	Shaomin Shuang 2005

Salicyclic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
138.12	3	2	1.09				nt1765	None		Not checked

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

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[Salicyclic acid]	2.63			25.0		Kenneth A. Connors 1995

Salicylic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
138.12	3	2	1.09				nt0828	None		Not checked

SMILES: OC(=O)c1ccccc1O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[Salicylic acid]	1.51			25.0		Kenneth A. Connors 1995

Salicylic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
138.12	3	2	1.09				nt0829	None		Not checked

SMILES: OC(=O)c1ccccc1O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

Salicylic acid anion

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
137.11	2	1	-0.24				nt0830	None		Not checked

SMILES: OC1=CC=CC=C1C([O-])=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[Salicylic acid anion]	0.89			25.0		Kenneth A. Connors 1995