ZINC 12

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69140258

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-N-[(3R)-1,1-dioxothian-3-yl]-2-methyl-pyridine-3-carboxamide 5-amino-N-[(3R)-1,1-dioxothian-3…

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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)	-0.30	-0.91	-19.65	3	6	0	102	283.353	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.30	-0.5	-46.06	4	6	1	103	284.361	2	↓ MOL2 SDF SMILES Flexibase

69140261

Analogs

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Popular Name: 5-amino-N-[(3S)-1,1-dioxothian-3-yl]-2-methyl-pyridine-3-carboxamide 5-amino-N-[(3S)-1,1-dioxothian-3…

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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)	-0.30	-0.91	-19.77	3	6	0	102	283.353	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.30	-0.5	-46.04	4	6	1	103	284.361	2	↓ MOL2 SDF SMILES Flexibase

69143353

Analogs

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Popular Name: 5-bromo-2-chloro-N-[(3R)-1,1-dioxothian-3-yl]pyridine-3-carboxamide 5-bromo-2-chloro-N-[(3R)-1,1-dio…

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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)	1.61	1.62	-18.51	1	5	0	76	367.652	2	↓ MOL2 SDF SMILES Flexibase

69143355

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-2-chloro-N-[(3S)-1,1-dioxothian-3-yl]pyridine-3-carboxamide 5-bromo-2-chloro-N-[(3S)-1,1-dio…

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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)	1.61	1.63	-18.53	1	5	0	76	367.652	2	↓ MOL2 SDF SMILES Flexibase

69143364

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-chloro-N-[(3R)-1,1-dioxothian-3-yl]pyridine-3-carboxamide 6-chloro-N-[(3R)-1,1-dioxothian-…

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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)	0.70	0.99	-17.79	1	5	0	76	288.756	2	↓ MOL2 SDF SMILES Flexibase

69143366

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-chloro-N-[(3S)-1,1-dioxothian-3-yl]pyridine-3-carboxamide 6-chloro-N-[(3S)-1,1-dioxothian-…

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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)	0.70	0.99	-17.78	1	5	0	76	288.756	2	↓ MOL2 SDF SMILES Flexibase

69143368

Analogs

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Popular Name: 5,6-dichloro-N-[(3R)-1,1-dioxothian-3-yl]pyridine-3-carboxamide 5,6-dichloro-N-[(3R)-1,1-dioxoth…

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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)	1.31	1.46	-17.95	1	5	0	76	323.201	2	↓ MOL2 SDF SMILES Flexibase

69143369

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5,6-dichloro-N-[(3S)-1,1-dioxothian-3-yl]pyridine-3-carboxamide 5,6-dichloro-N-[(3S)-1,1-dioxoth…

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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)	1.31	1.46	-17.97	1	5	0	76	323.201	2	↓ MOL2 SDF SMILES Flexibase

69144832

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-N-[(3R)-1,1-dioxothian-3-yl]pyridine-3-carboxamide 5-bromo-N-[(3R)-1,1-dioxothian-3…

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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)	0.64	1.19	-17.75	1	5	0	76	333.207	2	↓ MOL2 SDF SMILES Flexibase

69144833

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-N-[(3S)-1,1-dioxothian-3-yl]pyridine-3-carboxamide 5-bromo-N-[(3S)-1,1-dioxothian-3…

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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)	0.64	1.18	-17.78	1	5	0	76	333.207	2	↓ MOL2 SDF SMILES Flexibase

69144920

Analogs

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Popular Name: N-[(3R)-1,1-dioxothian-3-yl]-5-hydroxy-pyridine-3-carboxamide N-[(3R)-1,1-dioxothian-3-yl]-5-h…

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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	-45.68	2	6	0	100	270.31	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.39	-1.53	-54.65	1	6	-1	99	269.302	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.39	-2.29	-19.72	2	6	0	96	270.31	2	↓ MOL2 SDF SMILES Flexibase

69144921

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-1,1-dioxothian-3-yl]-5-hydroxy-pyridine-3-carboxamide N-[(3S)-1,1-dioxothian-3-yl]-5-h…

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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	-45.68	2	6	0	100	270.31	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.39	-1.53	-54.64	1	6	-1	99	269.302	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.39	-2.29	-19.54	2	6	0	96	270.31	2	↓ MOL2 SDF SMILES Flexibase

69145866

Analogs

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Popular Name: 5-[[(3R)-1,1-dioxothian-3-yl]carbamoyl]pyridine-2-carboxylic 5-[[(3R)-1,1-dioxothian-3-yl]car…

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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)	-0.67	1.13	-58.53	1	7	-1	116	297.312	3	↓ MOL2 SDF SMILES Flexibase

69145867

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(3S)-1,1-dioxothian-3-yl]carbamoyl]pyridine-2-carboxylic 5-[[(3S)-1,1-dioxothian-3-yl]car…

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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)	-0.67	1.13	-58.54	1	7	-1	116	297.312	3	↓ MOL2 SDF SMILES Flexibase

69145930

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R)-1,1-dioxothian-3-yl]-5-(3-hydroxyprop-1-ynyl)pyridine-3-carboxamide N-[(3R)-1,1-dioxothian-3-yl]-5-(…

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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)	-0.77	-0.62	-22	2	6	0	96	308.359	2	↓ MOL2 SDF SMILES Flexibase

69145931

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-1,1-dioxothian-3-yl]-5-(3-hydroxyprop-1-ynyl)pyridine-3-carboxamide N-[(3S)-1,1-dioxothian-3-yl]-5-(…

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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)	-0.77	-0.62	-22.08	2	6	0	96	308.359	2	↓ MOL2 SDF SMILES Flexibase

69145948

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3-aminoprop-1-ynyl)-N-[(3R)-1,1-dioxothian-3-yl]pyridine-3-carboxamide 5-(3-aminoprop-1-ynyl)-N-[(3R)-1…

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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)	-1.33	0.09	-63.53	4	6	1	104	308.383	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.33	-0.32	-19.99	3	6	0	102	307.375	2	↓ MOL2 SDF SMILES Flexibase

69145949

Analogs

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Popular Name: 5-(3-aminoprop-1-ynyl)-N-[(3S)-1,1-dioxothian-3-yl]pyridine-3-carboxamide 5-(3-aminoprop-1-ynyl)-N-[(3S)-1…

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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)	-1.33	0.09	-63.34	4	6	1	104	308.383	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.33	-0.32	-20.12	3	6	0	102	307.375	2	↓ MOL2 SDF SMILES Flexibase

69146272

Analogs

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Popular Name: 5-chloro-N-[(3R)-1,1-dioxothian-3-yl]-6-(methylamino)pyridine-3-carboxamide 5-chloro-N-[(3R)-1,1-dioxothian-…

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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)	0.49	1.08	-18.73	2	6	0	88	317.798	3	↓ MOL2 SDF SMILES Flexibase

69146273

Analogs

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Popular Name: 5-chloro-N-[(3S)-1,1-dioxothian-3-yl]-6-(methylamino)pyridine-3-carboxamide 5-chloro-N-[(3S)-1,1-dioxothian-…

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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)	0.49	1.09	-18.74	2	6	0	88	317.798	3	↓ MOL2 SDF SMILES Flexibase

69146290

Analogs

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Popular Name: N-[(3R)-1,1-dioxothian-3-yl]-2-(methylamino)pyridine-3-carboxamide N-[(3R)-1,1-dioxothian-3-yl]-2-(…

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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)	-0.17	0.9	-19.07	2	6	0	88	283.353	3	↓ MOL2 SDF SMILES Flexibase

69146291

Analogs

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Popular Name: N-[(3S)-1,1-dioxothian-3-yl]-2-(methylamino)pyridine-3-carboxamide N-[(3S)-1,1-dioxothian-3-yl]-2-(…

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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)	-0.17	0.9	-19.16	2	6	0	88	283.353	3	↓ MOL2 SDF SMILES Flexibase

69146304

Analogs

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Popular Name: 6-amino-5-chloro-N-[(3R)-1,1-dioxothian-3-yl]pyridine-3-carboxamide 6-amino-5-chloro-N-[(3R)-1,1-dio…

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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)	0.12	-0.12	-18.71	3	6	0	102	303.771	2	↓ MOL2 SDF SMILES Flexibase

69146305

Analogs

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Popular Name: 6-amino-5-chloro-N-[(3S)-1,1-dioxothian-3-yl]pyridine-3-carboxamide 6-amino-5-chloro-N-[(3S)-1,1-dio…

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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)	0.12	-0.12	-18.7	3	6	0	102	303.771	2	↓ MOL2 SDF SMILES Flexibase

69146318

Analogs

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Popular Name: 5-bromo-N-[(3R)-1,1-dioxothian-3-yl]-2-(methylamino)pyridine-3-carboxamide 5-bromo-N-[(3R)-1,1-dioxothian-3…

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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)	0.79	1.49	-16.37	2	6	0	88	362.249	3	↓ MOL2 SDF SMILES Flexibase

69146319

Analogs

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Popular Name: 5-bromo-N-[(3S)-1,1-dioxothian-3-yl]-2-(methylamino)pyridine-3-carboxamide 5-bromo-N-[(3S)-1,1-dioxothian-3…

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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)	0.79	1.49	-16.42	2	6	0	88	362.249	3	↓ MOL2 SDF SMILES Flexibase

69146320

Analogs

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Popular Name: 5-bromo-N-[(3R)-1,1-dioxothian-3-yl]-2-(ethylamino)pyridine-3-carboxamide 5-bromo-N-[(3R)-1,1-dioxothian-3…

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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)	1.16	2.32	-16.17	2	6	0	88	376.276	4	↓ MOL2 SDF SMILES Flexibase

69146321

Analogs

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Popular Name: 5-bromo-N-[(3S)-1,1-dioxothian-3-yl]-2-(ethylamino)pyridine-3-carboxamide 5-bromo-N-[(3S)-1,1-dioxothian-3…

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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)	1.16	2.32	-16.25	2	6	0	88	376.276	4	↓ MOL2 SDF SMILES Flexibase

69146336

Analogs

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Popular Name: 5-chloro-N-[(3R)-1,1-dioxothian-3-yl]-6-(ethylamino)pyridine-3-carboxamide 5-chloro-N-[(3R)-1,1-dioxothian-…

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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	1.91	-18.34	2	6	0	88	331.825	4	↓ MOL2 SDF SMILES Flexibase

69146337

Analogs

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Popular Name: 5-chloro-N-[(3S)-1,1-dioxothian-3-yl]-6-(ethylamino)pyridine-3-carboxamide 5-chloro-N-[(3S)-1,1-dioxothian-…

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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	1.91	-18.36	2	6	0	88	331.825	4	↓ MOL2 SDF SMILES Flexibase

69146344

Analogs

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Popular Name: 2-amino-5-bromo-N-[(3R)-1,1-dioxothian-3-yl]pyridine-3-carboxamide 2-amino-5-bromo-N-[(3R)-1,1-diox…

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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)	0.41	0.3	-16.03	3	6	0	102	348.222	2	↓ MOL2 SDF SMILES Flexibase

69146345

Analogs

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Popular Name: 2-amino-5-bromo-N-[(3S)-1,1-dioxothian-3-yl]pyridine-3-carboxamide 2-amino-5-bromo-N-[(3S)-1,1-diox…

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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)	0.41	0.3	-16.08	3	6	0	102	348.222	2	↓ MOL2 SDF SMILES Flexibase

69146366

Analogs

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Popular Name: 5-bromo-N-[(3R)-1,1-dioxothian-3-yl]-2-hydrazino-pyridine-3-carboxamide 5-bromo-N-[(3R)-1,1-dioxothian-3…

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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)	0.17	0.14	-16.91	4	7	0	114	363.237	3	↓ MOL2 SDF SMILES Flexibase

69146367

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-N-[(3S)-1,1-dioxothian-3-yl]-2-hydrazino-pyridine-3-carboxamide 5-bromo-N-[(3S)-1,1-dioxothian-3…

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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)	0.17	0.13	-17.17	4	7	0	114	363.237	3	↓ MOL2 SDF SMILES Flexibase

69146376

Analogs

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Popular Name: 5-chloro-N-[(3R)-1,1-dioxothian-3-yl]-6-hydrazino-pyridine-3-carboxamide 5-chloro-N-[(3R)-1,1-dioxothian-…

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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)	-0.12	-0.23	-19.32	4	7	0	114	318.786	3	↓ MOL2 SDF SMILES Flexibase

69146377

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-N-[(3S)-1,1-dioxothian-3-yl]-6-hydrazino-pyridine-3-carboxamide 5-chloro-N-[(3S)-1,1-dioxothian-…

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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)	-0.12	-0.23	-19.18	4	7	0	114	318.786	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 288617
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 = 288617 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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<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": "288617"        

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