ZINC 12

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ZINC Item

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49628418

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3-hydroxyprop-1-ynyl)-N-[(1S)-1-(2-thienyl)ethyl]pyridine-3-carboxamide 5-(3-hydroxyprop-1-ynyl)-N-[(1S)…

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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)	1.30	3.59	-10.13	2	4	0	62	286.356	3	↓ MOL2 SDF SMILES Flexibase

49628419

Analogs

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Popular Name: 5-(3-hydroxyprop-1-ynyl)-N-[(1R)-1-(2-thienyl)ethyl]pyridine-3-carboxamide 5-(3-hydroxyprop-1-ynyl)-N-[(1R)…

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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)	1.30	3.6	-10.1	2	4	0	62	286.356	3	↓ MOL2 SDF SMILES Flexibase

49628420

Analogs

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Popular Name: 5-(4-hydroxybut-1-ynyl)-N-[(1S)-1-(2-thienyl)ethyl]pyridine-3-carboxamide 5-(4-hydroxybut-1-ynyl)-N-[(1S)-…

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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)	1.57	4.35	-8.8	2	4	0	62	300.383	4	↓ MOL2 SDF SMILES Flexibase

49628421

Analogs

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Popular Name: 5-(4-hydroxybut-1-ynyl)-N-[(1R)-1-(2-thienyl)ethyl]pyridine-3-carboxamide 5-(4-hydroxybut-1-ynyl)-N-[(1R)-…

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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)	1.57	4.36	-8.7	2	4	0	62	300.383	4	↓ MOL2 SDF SMILES Flexibase

49628566

Analogs

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Popular Name: 5-(3-hydroxyprop-1-ynyl)-N-(2-thienylmethyl)pyridine-3-carboxamide 5-(3-hydroxyprop-1-ynyl)-N-(2-th…

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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)	0.74	2.78	-10.77	2	4	0	62	272.329	3	↓ MOL2 SDF SMILES Flexibase

49628567

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-hydroxybut-1-ynyl)-N-(2-thienylmethyl)pyridine-3-carboxamide 5-(4-hydroxybut-1-ynyl)-N-(2-thi…

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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)	1.01	3.56	-9.31	2	4	0	62	286.356	4	↓ MOL2 SDF SMILES Flexibase

49628833

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(5-chloro-2-thienyl)ethyl]-5-(3-hydroxyprop-1-ynyl)pyridine-3-carboxamide N-[(1S)-1-(5-chloro-2-thienyl)et…

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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)	2.10	4.22	-9.84	2	4	0	62	320.801	3	↓ MOL2 SDF SMILES Flexibase

49628834

Analogs

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Popular Name: N-[(1R)-1-(5-chloro-2-thienyl)ethyl]-5-(3-hydroxyprop-1-ynyl)pyridine-3-carboxamide N-[(1R)-1-(5-chloro-2-thienyl)et…

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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)	2.10	4.21	-10.24	2	4	0	62	320.801	3	↓ MOL2 SDF SMILES Flexibase

49628853

Analogs

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Popular Name: 5-(3-hydroxyprop-1-ynyl)-N-[(1R)-1-(5-methyl-2-thienyl)ethyl]pyridine-3-carboxamide 5-(3-hydroxyprop-1-ynyl)-N-[(1R)…

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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)	1.52	4.43	-10.15	2	4	0	62	300.383	3	↓ MOL2 SDF SMILES Flexibase

49628854

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3-hydroxyprop-1-ynyl)-N-[(1S)-1-(5-methyl-2-thienyl)ethyl]pyridine-3-carboxamide 5-(3-hydroxyprop-1-ynyl)-N-[(1S)…

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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)	1.52	4.43	-10.15	2	4	0	62	300.383	3	↓ MOL2 SDF SMILES Flexibase

49628883

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3-hydroxyprop-1-ynyl)-N-[(1S)-1-(2-thienyl)propyl]pyridine-3-carboxamide 5-(3-hydroxyprop-1-ynyl)-N-[(1S)…

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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)	1.80	4.21	-10.39	2	4	0	62	300.383	4	↓ MOL2 SDF SMILES Flexibase

49628884

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3-hydroxyprop-1-ynyl)-N-[(1R)-1-(2-thienyl)propyl]pyridine-3-carboxamide 5-(3-hydroxyprop-1-ynyl)-N-[(1R)…

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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)	1.80	4.2	-10.33	2	4	0	62	300.383	4	↓ MOL2 SDF SMILES Flexibase

49628996

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[5-[[(1S)-1-(2-thienyl)ethyl]carbamoyl]-3-pyridyl]prop-2-enoic (E)-3-[5-[[(1S)-1-(2-thienyl)eth…

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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)	1.52	6.63	-49.39	1	5	-1	82	301.347	5	↓ MOL2 SDF SMILES Flexibase

49628997

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[5-[[(1R)-1-(2-thienyl)ethyl]carbamoyl]-3-pyridyl]prop-2-enoic (E)-3-[5-[[(1R)-1-(2-thienyl)eth…

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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)	1.52	6.63	-49.39	1	5	-1	82	301.347	5	↓ MOL2 SDF SMILES Flexibase

49629058

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[5-(2-thienylmethylcarbamoyl)-3-pyridyl]prop-2-enoic (E)-3-[5-(2-thienylmethylcarbamo…

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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)	0.96	5.81	-50.04	1	5	-1	82	287.32	5	↓ MOL2 SDF SMILES Flexibase

49629401

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3-aminoprop-1-ynyl)-N-[(1S)-1-(2-thienyl)ethyl]pyridine-3-carboxamide 5-(3-aminoprop-1-ynyl)-N-[(1S)-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)	0.74	4.31	-51.85	4	4	1	70	286.38	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.74	3.89	-8.14	3	4	0	68	285.372	3	↓ MOL2 SDF SMILES Flexibase

49629402

Analogs

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Popular Name: 5-(3-aminoprop-1-ynyl)-N-[(1R)-1-(2-thienyl)ethyl]pyridine-3-carboxamide 5-(3-aminoprop-1-ynyl)-N-[(1R)-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)	0.74	4.3	-51.04	4	4	1	70	286.38	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.74	3.9	-8.08	3	4	0	68	285.372	3	↓ MOL2 SDF SMILES Flexibase

49629486

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3-aminoprop-1-ynyl)-N-(2-thienylmethyl)pyridine-3-carboxamide 5-(3-aminoprop-1-ynyl)-N-(2-thie…

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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	3.49	-52.59	4	4	1	70	272.353	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.18	3.08	-8.81	3	4	0	68	271.345	3	↓ MOL2 SDF SMILES Flexibase

49629645

Analogs

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Popular Name: 5-(3-aminoprop-1-ynyl)-N-[(1S)-1-(5-chloro-2-thienyl)ethyl]pyridine-3-carboxamide 5-(3-aminoprop-1-ynyl)-N-[(1S)-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)	1.54	4.93	-51.63	4	4	1	70	320.825	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.54	4.51	-7.63	3	4	0	68	319.817	3	↓ MOL2 SDF SMILES Flexibase

49629646

Analogs

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Popular Name: 5-(3-aminoprop-1-ynyl)-N-[(1R)-1-(5-chloro-2-thienyl)ethyl]pyridine-3-carboxamide 5-(3-aminoprop-1-ynyl)-N-[(1R)-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)	1.54	4.92	-50.98	4	4	1	70	320.825	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.54	4.52	-7.6	3	4	0	68	319.817	3	↓ MOL2 SDF SMILES Flexibase

49629661

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3-aminoprop-1-ynyl)-N-[(1R)-1-(5-methyl-2-thienyl)ethyl]pyridine-3-carboxamide 5-(3-aminoprop-1-ynyl)-N-[(1R)-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)	0.96	5.14	-52.64	4	4	1	70	300.407	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.96	4.73	-8.14	3	4	0	68	299.399	3	↓ MOL2 SDF SMILES Flexibase

49629662

Analogs

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Popular Name: 5-(3-aminoprop-1-ynyl)-N-[(1S)-1-(5-methyl-2-thienyl)ethyl]pyridine-3-carboxamide 5-(3-aminoprop-1-ynyl)-N-[(1S)-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)	0.96	5.14	-52.63	4	4	1	70	300.407	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.96	4.73	-8.11	3	4	0	68	299.399	3	↓ MOL2 SDF SMILES Flexibase

49629697

Analogs

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Popular Name: 5-(3-aminoprop-1-ynyl)-N-[(1S)-1-(2-thienyl)propyl]pyridine-3-carboxamide 5-(3-aminoprop-1-ynyl)-N-[(1S)-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)	1.24	4.91	-50.38	4	4	1	70	300.407	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.24	4.51	-7.88	3	4	0	68	299.399	4	↓ MOL2 SDF SMILES Flexibase

49629698

Analogs

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Popular Name: 5-(3-aminoprop-1-ynyl)-N-[(1R)-1-(2-thienyl)propyl]pyridine-3-carboxamide 5-(3-aminoprop-1-ynyl)-N-[(1R)-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)	1.24	4.91	-50.43	4	4	1	70	300.407	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.24	4.51	-7.88	3	4	0	68	299.399	4	↓ MOL2 SDF SMILES Flexibase

40333847

Analogs

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Popular Name: 5-amino-N-[(5-chloro-2-thienyl)methyl]-N-ethyl-2-methyl-pyridine-3-carboxamide 5-amino-N-[(5-chloro-2-thienyl)m…

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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)	2.16	5.82	-8.33	2	4	0	59	309.822	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.16	6.22	-35	3	4	1	60	310.83	4	↓ MOL2 SDF SMILES Flexibase

40333883

Analogs

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Popular Name: 5-amino-N-[(5-chloro-2-thienyl)methyl]-N,2-dimethyl-pyridine-3-carboxamide 5-amino-N-[(5-chloro-2-thienyl)m…

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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)	1.78	4.85	-11.9	2	4	0	59	295.795	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.78	5.26	-36.29	3	4	1	60	296.803	3	↓ MOL2 SDF SMILES Flexibase

40333934

Analogs

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Popular Name: N-allyl-5-amino-N-[(5-chloro-2-thienyl)methyl]-2-methyl-pyridine-3-carboxamide N-allyl-5-amino-N-[(5-chloro-2-t…

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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)	2.43	6.37	-10.8	2	4	0	59	321.833	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.43	6.78	-36.04	3	4	1	60	322.841	5	↓ MOL2 SDF SMILES Flexibase

40334042

Analogs

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Popular Name: 5-amino-N-[(5-bromo-2-thienyl)methyl]-N-ethyl-2-methyl-pyridine-3-carboxamide 5-amino-N-[(5-bromo-2-thienyl)me…

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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)	2.29	5.92	-8.34	2	4	0	59	354.273	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.29	6.33	-34.97	3	4	1	60	355.281	4	↓ MOL2 SDF SMILES Flexibase

40335517

Analogs

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Popular Name: 5-amino-N-[(5-bromo-2-thienyl)methyl]-2-methyl-pyridine-3-carboxamide 5-amino-N-[(5-bromo-2-thienyl)me…

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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)	2.14	3.22	-8.24	3	4	0	68	326.219	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.14	3.63	-33.89	4	4	1	69	327.227	3	↓ MOL2 SDF SMILES Flexibase

52843246

Analogs

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Popular Name: N-(2-methoxyethyl)-N-(2-thienylmethyl)pyridine-3-carboxamide N-(2-methoxyethyl)-N-(2-thienylm…

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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)	0.95	5.61	-9.49	0	4	0	42	276.361	6	↓ MOL2 SDF SMILES Flexibase

60473542

Analogs

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Popular Name: N-[(3-bromo-2-thienyl)methyl]-2-thioxo-1H-pyridine-3-carboxamide N-[(3-bromo-2-thienyl)methyl]-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)	2.61	4.99	-58.11	1	3	-1	42	328.236	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	4.46	-10.98	1	3	0	42	329.244	3	↓ MOL2 SDF SMILES Flexibase

52530661

Analogs

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Popular Name: N-[(5-bromo-2-thienyl)methyl]-2,6-dimethyl-pyridine-3-carboxamide N-[(5-bromo-2-thienyl)methyl]-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)	2.56	5.96	-7.96	1	3	0	42	325.231	3	↓ MOL2 SDF SMILES Flexibase

55088494

Analogs

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Popular Name: N-[(1S)-1-(hydroxymethyl)propyl]-2-(methylamino)-N-(2-thienylmethyl)pyridine-3-carboxamide N-[(1S)-1-(hydroxymethyl)propyl]…

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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)	1.35	5.31	-8.71	2	5	0	65	319.43	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.35	5.67	-35.56	3	5	1	67	320.438	7	↓ MOL2 SDF SMILES Flexibase

55088497

Analogs

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Popular Name: N-[(1R)-1-(hydroxymethyl)propyl]-2-(methylamino)-N-(2-thienylmethyl)pyridine-3-carboxamide N-[(1R)-1-(hydroxymethyl)propyl]…

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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)	1.35	4.87	-8.11	2	5	0	65	319.43	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.35	5.24	-35.33	3	5	1	67	320.438	7	↓ MOL2 SDF SMILES Flexibase

55119165

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(hydroxymethyl)propyl]-4-methyl-N-(2-thienylmethyl)pyridine-3-carboxamide N-[(1S)-1-(hydroxymethyl)propyl]…

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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)	1.58	5.76	-7.69	1	4	0	53	304.415	6	↓ MOL2 SDF SMILES Flexibase

55119167

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(hydroxymethyl)propyl]-4-methyl-N-(2-thienylmethyl)pyridine-3-carboxamide N-[(1R)-1-(hydroxymethyl)propyl]…

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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)	1.58	5.31	-7.57	1	4	0	53	304.415	6	↓ MOL2 SDF SMILES Flexibase

55413619

Analogs

6259370

Draw Identity 99% 90% 80% 70%

Popular Name: 2-ethoxy-N-(2-methoxyethyl)-N-(2-thienylmethyl)pyridine-3-carboxamide 2-ethoxy-N-(2-methoxyethyl)-N-(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)	1.67	5.59	-14.08	0	5	0	52	320.414	8	↓ MOL2 SDF SMILES Flexibase

69704755

Analogs

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Popular Name: N-[(5-chloro-2-thienyl)methyl]-N-ethyl-6-fluoro-pyridine-3-carboxamide N-[(5-chloro-2-thienyl)methyl]-N…

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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)	2.65	7.18	-9.32	0	3	0	33	298.77	4	↓ MOL2 SDF SMILES Flexibase

69704757

Analogs

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Popular Name: N-[(5-chloro-2-thienyl)methyl]-6-fluoro-N-methyl-pyridine-3-carboxamide N-[(5-chloro-2-thienyl)methyl]-6…

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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)	2.27	6.3	-10.46	0	3	0	33	284.743	3	↓ MOL2 SDF SMILES Flexibase

69704759

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-allyl-N-[(5-chloro-2-thienyl)methyl]-6-fluoro-pyridine-3-carboxamide N-allyl-N-[(5-chloro-2-thienyl)m…

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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)	2.92	7.28	-6.74	0	3	0	33	310.781	5	↓ MOL2 SDF SMILES Flexibase

69704916

Analogs

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Popular Name: 6-fluoro-N-methyl-N-(2-thienylmethyl)pyridine-3-carboxamide 6-fluoro-N-methyl-N-(2-thienylme…

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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)	1.47	5.68	-10.98	0	3	0	33	250.298	3	↓ MOL2 SDF SMILES Flexibase

69705036

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-6-fluoro-N-(2-thienylmethyl)pyridine-3-carboxamide N-ethyl-6-fluoro-N-(2-thienylmet…

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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	6.56	-9.88	0	3	0	33	264.325	4	↓ MOL2 SDF SMILES Flexibase

69705550

Analogs

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Popular Name: 6-fluoro-N-[(1S)-2-methyl-1-(2-thienyl)propyl]pyridine-3-carboxamide 6-fluoro-N-[(1S)-2-methyl-1-(2-t…

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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)	3.00	5.83	-6.06	1	3	0	42	278.352	4	↓ MOL2 SDF SMILES Flexibase

69705552

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-fluoro-N-[(1R)-2-methyl-1-(2-thienyl)propyl]pyridine-3-carboxamide 6-fluoro-N-[(1R)-2-methyl-1-(2-t…

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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)	3.00	5.83	-6.07	1	3	0	42	278.352	4	↓ MOL2 SDF SMILES Flexibase

69705564

Analogs

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Popular Name: methyl methyl

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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)	1.70	5.77	-11.76	1	5	0	68	308.334	6	↓ MOL2 SDF SMILES Flexibase

69705565

Analogs

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Popular Name: methyl methyl

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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)	1.70	5.77	-11.74	1	5	0	68	308.334	6	↓ MOL2 SDF SMILES Flexibase

69705712

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(5-chloro-2-thienyl)ethyl]-6-fluoro-pyridine-3-carboxamide N-[(1S)-1-(5-chloro-2-thienyl)et…

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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)	3.06	5.35	-6.47	1	3	0	42	284.743	3	↓ MOL2 SDF SMILES Flexibase

69705714

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(5-chloro-2-thienyl)ethyl]-6-fluoro-pyridine-3-carboxamide N-[(1R)-1-(5-chloro-2-thienyl)et…

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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)	3.06	5.35	-6.48	1	3	0	42	284.743	3	↓ MOL2 SDF SMILES Flexibase

69705730

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5-bromo-2-thienyl)methyl]-6-fluoro-pyridine-3-carboxamide N-[(5-bromo-2-thienyl)methyl]-6-…

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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)	2.63	4.64	-7.21	1	3	0	42	315.167	3	↓ MOL2 SDF SMILES Flexibase

69705822

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-bromo-2-thienyl)methyl]-6-fluoro-N-methyl-pyridine-3-carboxamide N-[(4-bromo-2-thienyl)methyl]-6-…

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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)	2.21	6.29	-11.95	0	3	0	33	329.194	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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