ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

36159901

Analogs

36159905
36159910
36159914
36159919
36159923

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.51	1.95	-61.27	3	4	1	65	303.492	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.51	3.57	-141.71	4	4	2	66	304.5	3	↓ MOL2 SDF SMILES Flexibase

36159905

Analogs

36159910
36159914
36159919
36159923
36159928

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.51	1.97	-60.88	3	4	1	65	303.492	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.51	2.71	-133.05	4	4	2	66	304.5	3	↓ MOL2 SDF SMILES Flexibase

36159910

Analogs

36159914
36159919
36159923
36159928
36159933

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.51	2.06	-60.26	3	4	1	65	303.492	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.51	3.59	-142.43	4	4	2	66	304.5	3	↓ MOL2 SDF SMILES Flexibase

36159914

Analogs

36159919
36159923
36159928
36159933
36159901

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.51	2.37	-59.99	3	4	1	65	303.492	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.51	3.69	-132.49	4	4	2	66	304.5	3	↓ MOL2 SDF SMILES Flexibase

36159919

Analogs

36159923
36159928
36159933
36159901
36159905

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.85	2.44	-61.37	3	4	1	65	317.519	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.85	4.06	-142.03	4	4	2	66	318.527	4	↓ MOL2 SDF SMILES Flexibase

36159923

Analogs

36159928
36159933
36159901
36159905
36159910

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.85	2.45	-60.83	3	4	1	65	317.519	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.85	3.21	-133.37	4	4	2	66	318.527	4	↓ MOL2 SDF SMILES Flexibase

36159928

Analogs

36159933
36159901
36159905
36159910
36159914

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.85	2.55	-60.12	3	4	1	65	317.519	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.85	4.08	-142.61	4	4	2	66	318.527	4	↓ MOL2 SDF SMILES Flexibase

36159933

Analogs

36159901
36159905
36159910
36159914
36159919

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.85	2.87	-59.94	3	4	1	65	317.519	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.85	4.18	-132.95	4	4	2	66	318.527	4	↓ MOL2 SDF SMILES Flexibase

36159939

Analogs

36159941
36159946
36159950

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.18	-0.06	-58.93	3	4	1	65	247.384	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.18	1.56	-135.15	4	4	2	66	248.392	2	↓ MOL2 SDF SMILES Flexibase

36159941

Analogs

36159946
36159950
36159939

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.18	0.05	-59.09	3	4	1	65	247.384	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.18	1.59	-136.96	4	4	2	66	248.392	2	↓ MOL2 SDF SMILES Flexibase

36159946

Analogs

36159950
36159939
36159941

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.18	0.1	-58.85	3	4	1	65	247.384	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.18	1.58	-136.97	4	4	2	66	248.392	2	↓ MOL2 SDF SMILES Flexibase

36159950

Analogs

36159939
36159941
36159946

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.18	-0.06	-58.95	3	4	1	65	247.384	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.18	1.56	-135.13	4	4	2	66	248.392	2	↓ MOL2 SDF SMILES Flexibase

36159973

Analogs

36159978
36159981
36159986
36159991
36159997

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.19	0.55	-59.65	3	4	1	65	261.411	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.19	2.17	-137.25	4	4	2	66	262.419	2	↓ MOL2 SDF SMILES Flexibase

36159978

Analogs

36159981
36159986
36159991
36159997
36160002

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.19	0.61	-60.2	3	4	1	65	261.411	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.19	1.33	-129.31	4	4	2	66	262.419	2	↓ MOL2 SDF SMILES Flexibase

36159981

Analogs

36159986
36159991
36159997
36160002
36160007

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.19	0.66	-59.59	3	4	1	65	261.411	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.19	2.19	-139.08	4	4	2	66	262.419	2	↓ MOL2 SDF SMILES Flexibase

36159986

Analogs

36159991
36159997
36160002
36160007
36160011

Draw Identity 99% 90% 80% 70%

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.19	0.45	-59.98	3	4	1	65	261.411	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.19	1.97	-138.79	4	4	2	66	262.419	2	↓ MOL2 SDF SMILES Flexibase

36159991

Analogs

36159997
36160002
36160007
36160011
36160016

Draw Identity 99% 90% 80% 70%

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.87	1.2	-59.95	3	4	1	65	275.438	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.87	2.82	-138.39	4	4	2	66	276.446	3	↓ MOL2 SDF SMILES Flexibase

36159997

Analogs

36160002
36160007
36160011
36160016
36160019

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.87	1.25	-60.26	3	4	1	65	275.438	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.87	1.98	-130.26	4	4	2	66	276.446	3	↓ MOL2 SDF SMILES Flexibase

36160002

Analogs

36160007
36160011
36160016
36160019
36160023

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.87	1.31	-59.78	3	4	1	65	275.438	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.87	2.84	-139.8	4	4	2	66	276.446	3	↓ MOL2 SDF SMILES Flexibase

36160007

Analogs

36160011
36160016
36160019
36160023
36159973

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.87	1.06	-60.43	3	4	1	65	275.438	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.87	2.59	-140.36	4	4	2	66	276.446	3	↓ MOL2 SDF SMILES Flexibase

36160011

Analogs

36160016
36160019
36160023
36159973
36159978

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.43	1.95	-60.1	3	4	1	65	289.465	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.43	3.58	-138.92	4	4	2	66	290.473	4	↓ MOL2 SDF SMILES Flexibase

36160016

Analogs

36159973
36159978
36159981
36159986
36159991

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.43	2.01	-60.35	3	4	1	65	289.465	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.43	2.73	-130.95	4	4	2	66	290.473	4	↓ MOL2 SDF SMILES Flexibase

36160019

Analogs

36159973
36159978
36159981
36159986
36159991

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.43	2.11	-59.67	3	4	1	65	289.465	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.43	3.58	-140.14	4	4	2	66	290.473	4	↓ MOL2 SDF SMILES Flexibase

36160023

Analogs

36159973
36159978
36159981
36159986
36159991

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.43	1.83	-60.66	3	4	1	65	289.465	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.43	3.35	-141.13	4	4	2	66	290.473	4	↓ MOL2 SDF SMILES Flexibase

36160791

Analogs

36160795
36160798
36160802
36161026
36161030

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.05	3.43	-60.21	3	4	1	65	289.465	2	↓ MOL2 SDF SMILES Flexibase

36160795

Analogs

36160798
36160802
36161026
36161030
36161034

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.05	0.97	-61.94	3	4	1	65	289.465	2	↓ MOL2 SDF SMILES Flexibase

36160798

Analogs

36160802
36161026
36161030
36161034
36161039

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.05	1.06	-61.72	3	4	1	65	289.465	2	↓ MOL2 SDF SMILES Flexibase

36160802

Analogs

36161026
36161030
36161034
36161039
36160795

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.05	3.35	-59.44	3	4	1	65	289.465	2	↓ MOL2 SDF SMILES Flexibase

36160819

Analogs

36160825
36160828
36160832
36160735
36160739

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.63	-0.27	-60.32	3	4	1	65	261.411	2	↓ MOL2 SDF SMILES Flexibase

36160825

Analogs

36160828
36160832
36160735
36160739
36160819

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.63	0.22	-55.57	3	4	1	65	261.411	2	↓ MOL2 SDF SMILES Flexibase

36160828

Analogs

36160832
36160735
36160739
36160819
36160825

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.63	0.28	-55.55	3	4	1	65	261.411	2	↓ MOL2 SDF SMILES Flexibase

36160832

Analogs

36160735
36160739
36160819
36160825
36160828

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.63	-0.17	-60.83	3	4	1	65	261.411	2	↓ MOL2 SDF SMILES Flexibase

36161006

Analogs

36161022
36161074
36161133

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.48	1.73	-62.38	3	4	1	65	303.492	3	↓ MOL2 SDF SMILES Flexibase

36161022

Analogs

36161074
36161133
36161006

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.84	1.9	-57.66	3	4	1	65	275.438	3	↓ MOL2 SDF SMILES Flexibase

36161026

Analogs

36161030
36161034
36161039
36160795
36160798

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.39	1.06	-56.79	3	4	1	65	261.411	2	↓ MOL2 SDF SMILES Flexibase

36161030

Analogs

36161034
36161039
36160795
36160798
36160802

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.39	0.18	-61.13	3	4	1	65	261.411	2	↓ MOL2 SDF SMILES Flexibase

36161034

Analogs

36161039
36160795
36160798
36160802
36161026

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.39	0.32	-61.02	3	4	1	65	261.411	2	↓ MOL2 SDF SMILES Flexibase

36161039

Analogs

36160795
36160798
36160802
36161026
36161030

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.39	1.26	-57.6	3	4	1	65	261.411	2	↓ MOL2 SDF SMILES Flexibase

36161074

Analogs

36161133
36161006
36161022

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.16	1.25	-57.52	3	4	1	65	261.411	2	↓ MOL2 SDF SMILES Flexibase

36161133

Analogs

36161006
36161022
36161074

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.82	3.13	-58.09	3	4	1	65	317.519	4	↓ MOL2 SDF SMILES Flexibase

36161137

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.39	-0.26	-60.14	3	4	1	65	247.384	2	↓ MOL2 SDF SMILES Flexibase

36161344

Analogs

36161348
36161351
36161354
36161422
36161426

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.41	3.93	-16.11	0	4	0	61	284.425	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.41	5.75	-60.94	1	4	1	62	285.433	3	↓ MOL2 SDF SMILES Flexibase

36161348

Analogs

36161351
36161354
36161422
36161426
36161429

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.41	3.68	-15.52	0	4	0	61	284.425	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.41	5.49	-59.86	1	4	1	62	285.433	3	↓ MOL2 SDF SMILES Flexibase

36161351

Analogs

36161354
36161422
36161426
36161429
36161433

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.41	4.07	-14.16	0	4	0	61	284.425	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.41	5.77	-57.05	1	4	1	62	285.433	3	↓ MOL2 SDF SMILES Flexibase

36161354

Analogs

36161422
36161426
36161429
36161433
36161442

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.41	4.67	-15.93	0	4	0	61	284.425	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.41	5.97	-66.69	1	4	1	62	285.433	3	↓ MOL2 SDF SMILES Flexibase

36161422

Analogs

36161426
36161429
36161433
36161442
36161444

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.17	2.53	-16.08	0	4	0	61	256.371	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.17	4.34	-60.17	1	4	1	62	257.379	1	↓ MOL2 SDF SMILES Flexibase

36161426

Analogs

36161429
36161433
36161442
36161444
36161449

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.17	2.3	-15.6	0	4	0	61	256.371	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.17	4.11	-58.51	1	4	1	62	257.379	1	↓ MOL2 SDF SMILES Flexibase

36161429

Analogs

36161433
36161442
36161444
36161449
36161453

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.17	2.67	-14.13	0	4	0	61	256.371	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.17	4.37	-55.95	1	4	1	62	257.379	1	↓ MOL2 SDF SMILES Flexibase

36161433

Analogs

36161442
36161444
36161449
36161453
36161344

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.17	2.45	-14.12	0	4	0	61	256.371	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.17	4.15	-55.57	1	4	1	62	257.379	1	↓ MOL2 SDF SMILES Flexibase

36161442

Analogs

36161444
36161449
36161453
36161344
36161348

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.85	3.18	-16.03	0	4	0	61	270.398	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.85	4.99	-60.68	1	4	1	62	271.406	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 77655
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 77655 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=77655&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "77655"        

    });
</script>

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