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ZINC Item

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11975802

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-bromo-2-chloro-phenyl)-2-(1,7,8-triazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-ylsulfanyl)acetamide N-(4-bromo-2-chloro-phenyl)-2-(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)	3.90	-0.49	-13.24	1	5	0	59	397.685	4	↓ MOL2 SDF SMILES Flexibase

11975807

Analogs

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Popular Name: N-(2-bromo-4,6-difluoro-phenyl)-2-(1,7,8-triazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-ylsulfanyl)aceta N-(2-bromo-4,6-difluoro-phenyl)-…

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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)	3.48	1.27	-14.95	1	5	0	59	399.22	4	↓ MOL2 SDF SMILES Flexibase

11976005

Analogs

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Popular Name: ethyl ethyl

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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)	3.45	1.63	-19.39	1	7	0	86	382.445	8	↓ MOL2 SDF SMILES Flexibase

11976045

Analogs

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Popular Name: N-(4-chloro-3-methyl-phenyl)-N-(2-cyanoethyl)-2-(6,8,9-triazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-yl N-(4-chloro-3-methyl-phenyl)-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)	3.24	3.38	-19.77	0	6	0	74	385.88	6	↓ MOL2 SDF SMILES Flexibase

12004383

Analogs

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Popular Name: 2-[(2,4-dichloro-6,8,9-triazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-yl)sulfanyl]-N-(4-methylsulfonylph 2-[(2,4-dichloro-6,8,9-triazabic…

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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)	2.59	-3.72	-20.27	1	7	0	93	431.326	5	↓ MOL2 SDF SMILES Flexibase

12004397

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-bromo-2-chloro-phenyl)-2-[(2,4-dichloro-6,8,9-triazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-yl)sul N-(4-bromo-2-chloro-phenyl)-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)	5.14	-0.82	-9.29	1	5	0	59	466.575	4	↓ MOL2 SDF SMILES Flexibase

12004407

Analogs

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Popular Name: 2-[(2,4-dichloro-6,8,9-triazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-yl)sulfanyl]-N-[4-(difluoromethyls 2-[(2,4-dichloro-6,8,9-triazabic…

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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)	3.15	-2.66	-17.56	1	7	0	93	467.306	6	↓ MOL2 SDF SMILES Flexibase

12004576

Analogs

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Popular Name: N-(4-chloro-3-methyl-phenyl)-N-(2-cyanoethyl)-2-[(2,4-dichloro-6,8,9-triazabicyclo[4.3.0]nona-2,4,7, N-(4-chloro-3-methyl-phenyl)-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)	4.48	3.05	-16.2	0	6	0	74	454.77	6	↓ MOL2 SDF SMILES Flexibase

12004581

Analogs

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Popular Name: N-(2-cyanoethyl)-2-[(2,4-dichloro-6,8,9-triazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-yl)sulfanyl]-N-(3 N-(2-cyanoethyl)-2-[(2,4-dichlor…

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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)	4.25	3.49	-15.66	0	6	0	74	434.352	6	↓ MOL2 SDF SMILES Flexibase

20888963

Analogs

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Popular Name: N-(4-chloro-2-methyl-phenyl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,5-a]pyridin-3-yl)sulfanyl]acetamide N-(4-chloro-2-methyl-phenyl)-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)	4.78	10.42	-12.89	1	5	0	59	401.706	4	↓ MOL2 SDF SMILES Flexibase

20891838

Analogs

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Popular Name: N-(2,6-dibromo-4-nitro-phenyl)-2-([1,2,4]triazolo[4,5-a]pyridin-3-ylsulfanyl)acetamide N-(2,6-dibromo-4-nitro-phenyl)-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)	3.92	10.48	-16.95	1	8	0	105	487.133	5	↓ MOL2 SDF SMILES Flexibase

13273210

Analogs

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Popular Name: 4,5-dimethoxy-2-[[2-([1,2,4]triazolo[4,5-a]pyridin-3-ylsulfanyl)acetyl]amino]benzoic 4,5-dimethoxy-2-[[2-([1,2,4]tria…

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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)	2.15	7.36	-56.53	1	9	-1	118	387.397	7	↓ MOL2 SDF SMILES Flexibase

13273212

Analogs

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Popular Name: 5-chloro-2-methoxy-4-[[2-([1,2,4]triazolo[4,5-a]pyridin-3-ylsulfanyl)acetyl]amino]benzoic 5-chloro-2-methoxy-4-[[2-([1,2,4…

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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)	3.07	8.46	-62.51	1	8	-1	109	391.816	6	↓ MOL2 SDF SMILES Flexibase

13273213

Analogs

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Popular Name: 2-[4-[[2-([1,2,4]triazolo[4,5-a]pyridin-3-ylsulfanyl)acetyl]amino]phenyl]acetic 2-[4-[[2-([1,2,4]triazolo[4,5-a]…

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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)	1.91	8.58	-59.64	1	7	-1	99	341.372	6	↓ MOL2 SDF SMILES Flexibase

13273214

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[2-([1,2,4]triazolo[4,5-a]pyridin-3-ylsulfanyl)acetyl]amino]benzoic 5-chloro-2-[[2-([1,2,4]triazolo[…

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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)	3.19	8.57	-53.27	1	7	-1	99	361.79	5	↓ MOL2 SDF SMILES Flexibase

13273215

Analogs

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Popular Name: 3-methyl-2-[[2-([1,2,4]triazolo[4,5-a]pyridin-3-ylsulfanyl)acetyl]amino]benzoic 3-methyl-2-[[2-([1,2,4]triazolo[…

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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)	2.00	8.9	-60.24	1	7	-1	99	341.372	5	↓ MOL2 SDF SMILES Flexibase

13273216

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-iodo-2-[[2-([1,2,4]triazolo[4,5-a]pyridin-3-ylsulfanyl)acetyl]amino]benzoic 5-iodo-2-[[2-([1,2,4]triazolo[4,…

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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)	3.59	9.15	-53.19	1	7	-1	99	453.241	5	↓ MOL2 SDF SMILES Flexibase

13273217

Analogs

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Popular Name: 4-fluoro-2-[[2-([1,2,4]triazolo[4,5-a]pyridin-3-ylsulfanyl)acetyl]amino]benzoic 4-fluoro-2-[[2-([1,2,4]triazolo[…

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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)	2.67	8.19	-52.27	1	7	-1	99	345.335	5	↓ MOL2 SDF SMILES Flexibase

62564048

Analogs

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Popular Name: ethyl ethyl

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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)	3.47	10.5	-20.89	1	10	0	123	517.633	12	↓ MOL2 SDF SMILES Flexibase

13407968

Analogs

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Popular Name: (E)-3-[4-[[2-[[6-(diethylsulfamoyl)-[1,2,4]triazolo[4,5-a]pyridin-3-yl]sulfanyl]acetyl]amino]phenyl] (E)-3-[4-[[2-[[6-(diethylsulfamo…

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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)	2.48	8.64	-65.9	1	10	-1	137	488.571	10	↓ MOL2 SDF SMILES Flexibase

13416529

Analogs

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Popular Name: 2-[[2-([1,2,4]triazolo[4,5-a]pyridin-3-ylsulfanyl)acetyl]amino]terephthalic 2-[[2-([1,2,4]triazolo[4,5-a]pyr…

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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)	2.42	7.78	-111.03	1	9	-2	140	370.346	6	↓ MOL2 SDF SMILES Flexibase

13416547

Analogs

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Popular Name: (E)-3-[4-[[2-([1,2,4]triazolo[4,5-a]pyridin-3-ylsulfanyl)acetyl]amino]phenyl]prop-2-enoic (E)-3-[4-[[2-([1,2,4]triazolo[4,…

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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)	2.46	8.99	-64.68	1	7	-1	99	353.383	6	↓ MOL2 SDF SMILES Flexibase

13417206

Analogs

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Popular Name: 2-[[2-[(6,8-dichloro-[1,2,4]triazolo[4,5-a]pyridin-3-yl)sulfanyl]acetyl]amino]terephthalic 2-[[2-[(6,8-dichloro-[1,2,4]tria…

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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)	3.65	8.76	-104.18	1	9	-2	140	439.236	6	↓ MOL2 SDF SMILES Flexibase

61405701

Analogs

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Popular Name: N-(4-aminophenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide N-(4-aminophenyl)-2-([1,2,4]tria…

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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)	1.56	6.02	-16.47	3	6	0	85	299.359	4	↓ MOL2 SDF SMILES Flexibase

61405703

Analogs

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Popular Name: N-(2-aminophenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide N-(2-aminophenyl)-2-([1,2,4]tria…

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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)	1.92	6.31	-16.32	3	6	0	85	299.359	4	↓ MOL2 SDF SMILES Flexibase

61405711

Analogs

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Popular Name: N-(3-aminophenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide N-(3-aminophenyl)-2-([1,2,4]tria…

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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	6.02	-16.29	3	6	0	85	299.359	4	↓ MOL2 SDF SMILES Flexibase

947747

Analogs

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Popular Name: BRD-K24446401-001-01-5 BRD-K24446401-001-01-5

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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)	4.38	0.2	-14.34	1	5	0	59	387.679	4	↓ MOL2 SDF SMILES Flexibase

3403995

Analogs

6099595

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Popular Name: 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)thio]-N-(3,4,5-trimethoxyphenyl)acetamide 2-[(6,8-dichloro-[1,2,4]triazolo…

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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)	3.36	8.26	-18.12	1	8	0	87	443.312	7	↓ MOL2 SDF SMILES Flexibase

3404012

Analogs

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Popular Name: 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)thio]-N-(4-sulfamoylphenyl)acetamide 2-[(6,8-dichloro-[1,2,4]triazolo…

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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)	2.42	-6.33	-19.34	3	8	0	119	432.314	5	↓ MOL2 SDF SMILES Flexibase

3404030

Analogs

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Popular Name: N-(2-acetylphenyl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)thio]acetamide N-(2-acetylphenyl)-2-[(6,8-dichl…

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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)	3.57	0.78	-13.2	1	6	0	76	395.271	5	↓ MOL2 SDF SMILES Flexibase

3404049

Analogs

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Popular Name: 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)thio]-N-(3-methoxyphenyl)acetamide 2-[(6,8-dichloro-[1,2,4]triazolo…

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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)	3.76	8.41	-12.16	1	6	0	69	383.26	5	↓ MOL2 SDF SMILES Flexibase

3404051

Analogs

6099541

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Popular Name: 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)thio]-N-(o-tolyl)acetamide 2-[(6,8-dichloro-[1,2,4]triazolo…

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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)	4.12	0.46	-11.4	1	5	0	59	367.261	4	↓ MOL2 SDF SMILES Flexibase

3404085

Analogs

6099164

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)thio]-N-ethyl-N-phenyl-acetamide 2-[(6,8-dichloro-[1,2,4]triazolo…

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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)	4.34	11.71	-11.22	0	5	0	51	381.288	5	↓ MOL2 SDF SMILES Flexibase

16872473

Analogs

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Popular Name: (2R)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,5-a]pyridin-3-yl]sulfanyl]-N-(4-methoxypheny (2R)-2-[[8-chloro-6-(trifluorome…

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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)	4.36	9.59	-12.09	1	6	0	69	430.839	6	↓ MOL2 SDF SMILES Flexibase

16872474

Analogs

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Popular Name: (2S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,5-a]pyridin-3-yl]sulfanyl]-N-(4-methoxypheny (2S)-2-[[8-chloro-6-(trifluorome…

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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)	4.36	9.58	-12.22	1	6	0	69	430.839	6	↓ MOL2 SDF SMILES Flexibase

16872475

Analogs

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Popular Name: (2R)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,5-a]pyridin-3-yl]sulfanyl]-N-(3-fluorophenyl (2R)-2-[[8-chloro-6-(trifluorome…

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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)	4.44	10.35	-12.92	1	5	0	59	418.803	5	↓ MOL2 SDF SMILES Flexibase

16872476

Analogs

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Popular Name: (2S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,5-a]pyridin-3-yl]sulfanyl]-N-(3-fluorophenyl (2S)-2-[[8-chloro-6-(trifluorome…

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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)	4.44	10.36	-10.22	1	5	0	59	418.803	5	↓ MOL2 SDF SMILES Flexibase

16872477

Analogs

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Popular Name: (2R)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,5-a]pyridin-3-yl]sulfanyl]-N-(3-sulfamoylphe (2R)-2-[[8-chloro-6-(trifluorome…

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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)	2.97	5.25	-17.37	3	8	0	119	479.893	6	↓ MOL2 SDF SMILES Flexibase

16872478

Analogs

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Popular Name: (2S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,5-a]pyridin-3-yl]sulfanyl]-N-(3-sulfamoylphe (2S)-2-[[8-chloro-6-(trifluorome…

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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)	2.97	5.26	-17.4	3	8	0	119	479.893	6	↓ MOL2 SDF SMILES Flexibase

16872479

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,5-a]pyridin-3-yl]sulfanyl]-N-[2-(trifluorome (2R)-2-[[8-chloro-6-(trifluorome…

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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)	5.15	11.58	-9.49	1	5	0	59	468.81	6	↓ MOL2 SDF SMILES Flexibase

16872480

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,5-a]pyridin-3-yl]sulfanyl]-N-[2-(trifluorome (2S)-2-[[8-chloro-6-(trifluorome…

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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)	5.15	11.58	-9.39	1	5	0	59	468.81	6	↓ MOL2 SDF SMILES Flexibase

16872485

Analogs

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Popular Name: (2R)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,5-a]pyridin-3-yl]sulfanyl]-N-(2-isopropylphe (2R)-2-[[8-chloro-6-(trifluorome…

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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)	5.30	12.38	-9.92	1	5	0	59	442.894	6	↓ MOL2 SDF SMILES Flexibase

16872486

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,5-a]pyridin-3-yl]sulfanyl]-N-(2-isopropylphe (2S)-2-[[8-chloro-6-(trifluorome…

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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)	5.30	12.38	-9.85	1	5	0	59	442.894	6	↓ MOL2 SDF SMILES Flexibase

16872511

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,5-a]pyridin-3-yl]sulfanyl]-N-(3,4-difluoroph (2R)-2-[[8-chloro-6-(trifluorome…

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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)	4.56	10.42	-14.03	1	5	0	59	436.793	5	↓ MOL2 SDF SMILES Flexibase

16872512

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,5-a]pyridin-3-yl]sulfanyl]-N-(3,4-difluoroph (2S)-2-[[8-chloro-6-(trifluorome…

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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)	4.56	10.41	-14.19	1	5	0	59	436.793	5	↓ MOL2 SDF SMILES Flexibase

16872515

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,5-a]pyridin-3-yl]sulfanyl]-N-(3,4-dimethoxyp (2R)-2-[[8-chloro-6-(trifluorome…

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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)	3.95	9.49	-13.74	1	7	0	78	460.865	7	↓ MOL2 SDF SMILES Flexibase

16872516

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,5-a]pyridin-3-yl]sulfanyl]-N-(3,4-dimethoxyp (2S)-2-[[8-chloro-6-(trifluorome…

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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)	3.95	9.48	-13.61	1	7	0	78	460.865	7	↓ MOL2 SDF SMILES Flexibase

16872537

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(5-chloro-2-methyl-phenyl)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,5-a]pyridin-3-y (2R)-N-(5-chloro-2-methyl-phenyl…

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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)	5.36	11.64	-11.57	1	5	0	59	449.285	5	↓ MOL2 SDF SMILES Flexibase

16872538

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(5-chloro-2-methyl-phenyl)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,5-a]pyridin-3-y (2S)-N-(5-chloro-2-methyl-phenyl…

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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)	5.36	11.65	-11.48	1	5	0	59	449.285	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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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 = 62890 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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