OpenMolDB

Secobarbital

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
238.28	5	2	2.01				nt1766	None		Not checked

SMILES: CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[Secobarbital]	3.26			25.0		Kenneth A. Connors 1995

Secobarbital

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
238.28	5	2	2.01				SF_C1806	None		Not checked

SMILES: CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[Secobarbital ]	4.62		5.5	25.0	Calorimetry	Hatsumi Aki 2001

Secobarbital anion

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					nt1767	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[Secobarbital anion]	2.36			25.0		Kenneth A. Connors 1995

Sodium 3-hydroxy-2-naphthoate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
210.16	2	1	0.91				NT_b0123	None		Not checked

SMILES: [Na+].Oc1cc2ccccc2cc1C([O-])=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[Sodium 3-hydroxy-2-naphthoate]	2.15	0.02	7.2	25.0	Calorimetry	Yu Liu 1998
[mono[6-(1-pyridinio)-6-deoxy]-b-cyclodextrin](1).[Sodium 3-hydroxy-2-naphthoate]	2.88	0.08	7.2	25.0	Calorimetry	Yu Liu 1998
[mono-(6-O-diphenylphosphoro)-b-cyclodextrin](1).[Sodium 3-hydroxy-2-naphthoate]	2.34	0.02	7.2	25.0	Calorimetry	Yu Liu 1998

Sodium fusidate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
538.69	5	2	4.33				NT_c0254	None		Not checked

SMILES: [Na+].C[C@@H]1[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@]3(C)[C@H]2[C@H](O)C[C@H]4\C([C@H](C[C@]34C)OC(C)=O)=C(/CCC=C(C)C)C([O-])=O

Supramolecules

Name	log K	SD	Method	Ref
[b-Cyclodextrin](1).[Sodium fusidate]	2.87	2.11	1H and 13C NMR	Wajih Al-Soufi 2003
[b-Cyclodextrin](2).[Sodium fusidate]	2.32	1.88	1H and 13C NMR	Wajih Al-Soufi 2003
[g-Cyclodextrin](1).[Sodium fusidate]	4.78	4.38	1H and 13C NMR	Wajih Al-Soufi 2003

Soluble b-Cyclodextrin polymer

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					CY-2009	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[Soluble b-Cyclodextrin polymer](1).[4-amino-N-tertiobutylphthalimide]	3.72	1.78	7.0	25.0	Fluorescence spectroscopy	Catherine Amiel 2005
[Soluble b-Cyclodextrin polymer](1).[dodecyltrimethylammonium chloride]	4.08	3.08	7.0	25.0	Fluorescence spectroscopy	Catherine Amiel 2005
[Soluble b-Cyclodextrin polymer](1).[dodecyltrimethylammonium chloride]	3.26	2.48	7.0	25.0	Surface tension	Catherine Amiel 2005
[Soluble b-Cyclodextrin polymer](1).[dodecyltrimethylammonium chloride]	3.15	2.30	7.0	25.0	Conductance measurements	Catherine Amiel 2005
[Soluble b-Cyclodextrin polymer](1).[chlorambucil]	3.80	2.58	4.15	37.0	UV spectroscopy	Yannis L. Loukas 1997
[Soluble b-Cyclodextrin polymer](2).[bisphenol A]	6.10			25.0	infrared spectroscopy	Jin-Ming Lin 2005
[Soluble b-Cyclodextrin polymer].[poly(N-isopropylacrylamide)]	4.00			23.0	Surface plasmon resonance	Véronique Wintgens 2005
[Soluble b-Cyclodextrin polymer].[poly(N-isopropylacrylamide)-Ada/4.6]	4.86	0.48		23.0	Surface plasmon resonance	Véronique Wintgens 2005
[Soluble b-Cyclodextrin polymer].[poly(N-isopropylacrylamide)-C12/4.5]	4.48	0.08		23.0	Surface plasmon resonance	Véronique Wintgens 2005
[Soluble b-Cyclodextrin polymer](1).[chlorogenic acid]	2.37	1.89	6.7	7.0	HPLC, NMR, UV spectroscopy	Peter L. Irwin 1996
[Soluble b-Cyclodextrin polymer](1).[chlorogenic acid]	2.34	1.64	6.7	14.0	HPLC, NMR, UV spectroscopy	Peter L. Irwin 1996
[Soluble b-Cyclodextrin polymer](1).[chlorogenic acid]	2.23	1.49	6.7	21.0	HPLC, NMR, UV spectroscopy	Peter L. Irwin 1996
[Soluble b-Cyclodextrin polymer](1).[chlorogenic acid]	2.13	1.43	6.7	28.0	HPLC, NMR, UV spectroscopy	Peter L. Irwin 1996
[Soluble b-Cyclodextrin polymer](1).[chlorogenic acid]	1.98	1.45	6.7	35.0	HPLC, NMR, UV spectroscopy	Peter L. Irwin 1996
[Soluble b-Cyclodextrin polymer](1).[chlorogenic acid]	1.81	1.46	6.7	42.0	HPLC, NMR, UV spectroscopy	Peter L. Irwin 1996
[Soluble b-Cyclodextrin polymer](1).[chlorogenic acid]	2.50	1.87	6.7	49.0	HPLC, NMR, UV spectroscopy	Peter L. Irwin 1996
[Soluble b-Cyclodextrin polymer](1).[chlorogenic acid]	2.40	1.76	6.7	56.0	HPLC, NMR, UV spectroscopy	Peter L. Irwin 1996
[Soluble b-Cyclodextrin polymer](2).[glucoamylase G1]	4.67	3.48	4.5	27.0	titration calorimetry	Bent W. Sigurskjold 1994
[Soluble b-Cyclodextrin polymer](1).[doxorubicin]	8.15				Surface plasmon resonance	Takashi Yamanoi 2006
[Soluble b-Cyclodextrin polymer](1).[concanavalin A]	3.94				Surface plasmon resonance	Takashi Yamanoi 2006

Sorbic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
112.13	2	1	1.20				nt0831	None		Not checked

SMILES: C/C=C/C=C/C(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[Sorbic acid]	2.81			25.0		Kenneth A. Connors 1995

Sorbic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
112.13	2	1	1.20				nt1768	None		Not checked

SMILES: C/C=C/C=C/C(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[Sorbic acid]	1.72			25.0		Kenneth A. Connors 1995

Suberic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
174.19	4	2	1.50				nt0832	None		Not checked

SMILES: OC(=O)CCCCCCC(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[Suberic acid]	3.15			25.0		Kenneth A. Connors 1995

Suberic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
174.19	4	2	1.50				nt0834	None		Not checked

SMILES: OC(=O)CCCCCCC(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

Suberic acid anion

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
173.19	3	1	0.16				nt0833	None		Not checked

SMILES: O=C([O-])CCCCCCC(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[Suberic acid anion]	2.99			25.0		Kenneth A. Connors 1995

Succinic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
118.09	4	2	-0.06				nt0835	None		Not checked

SMILES: OC(=O)CCC(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[Succinic acid]	2.01			25.0		Kenneth A. Connors 1995

Succinic acid anion

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
117.08	3	1	-1.40				nt0836	None		Not checked

SMILES: O=C([O-])CCC(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[Succinic acid anion]	1.25			25.0		Kenneth A. Connors 1995

Succinylated-b-Cyclodextrin (DS ~3.5)

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					CY-2007.0	None

SMILES:

Supramolecules

Name	log K	SD	pH	Method	Ref
[Succinylated-b-Cyclodextrin (DS ~3.5)](1).[Aflatoxin B1]	2.98	1.74	7.0	Fluorescence spectroscopy	Rosangela Marchelli 2003
[Succinylated-b-Cyclodextrin (DS ~3.5)](1).[Aflatoxin G1]	2.82	1.65	7.0	Fluorescence spectroscopy	Rosangela Marchelli 2003
[Succinylated-b-Cyclodextrin (DS ~3.5)](1).[Aflatoxin M3]	2.33	1.57	7.0	Fluorescence spectroscopy	Rosangela Marchelli 2003
[Succinylated-b-Cyclodextrin (DS ~3.5)](1).[Aflatoxin B2]	2.73	1.74	7.0	Fluorescence spectroscopy	Rosangela Marchelli 2003
[Succinylated-b-Cyclodextrin (DS ~3.5)](1).[Aflatoxin G2]	2.62	1.65	7.0	Fluorescence spectroscopy	Rosangela Marchelli 2003

Sulfamethizole anion

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					nt1771	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[Sulfamethizole anion]	2.74			25.0		Kenneth A. Connors 1995