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ZINC Item

Suppliers, Protomers, & Similar Substances

49629767

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)pyridine-3-carboxamide 5-bromo-N-(5,7-dichloro-2,1,3-be…

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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)	3.83	4.75	-8.82	1	5	0	68	404.076	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.90	3.01	-35.84	0	5	-1	74	403.068	2	↓ MOL2 SDF SMILES Flexibase

9134701

Analogs

9134702
9838182
9838185

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N-methyl-1-(8-thia-7,9-diazabicyclo[4.3.0]nona-2,4,6,9-tetraen-5-ylsulfonyl)piperidine-3-ca N-benzyl-N-methyl-1-(8-thia-7,9-…

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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)	2.82	-6.37	-19.23	0	7	0	83	430.555	5	↓ MOL2 SDF SMILES Flexibase

9134702

Analogs

9838182
9838185
9134701

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N-methyl-1-(8-thia-7,9-diazabicyclo[4.3.0]nona-2,4,6,9-tetraen-5-ylsulfonyl)piperidine-3-ca N-benzyl-N-methyl-1-(8-thia-7,9-…

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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)	2.82	-6.17	-18.68	0	7	0	83	430.555	5	↓ MOL2 SDF SMILES Flexibase

9134812

Analogs

9134813

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Popular Name: N-(5-methylthiazol-2-yl)-1-(8-thia-7,9-diazabicyclo[4.3.0]nona-2,4,6,9-tetraen-5-ylsulfonyl)piperidi N-(5-methylthiazol-2-yl)-1-(8-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)	2.15	-8.48	-22.03	1	8	0	105	423.545	4	↓ MOL2 SDF SMILES Flexibase

9134813

Analogs

9134812

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-methylthiazol-2-yl)-1-(8-thia-7,9-diazabicyclo[4.3.0]nona-2,4,6,9-tetraen-5-ylsulfonyl)piperidi N-(5-methylthiazol-2-yl)-1-(8-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)	2.15	-8.41	-22.28	1	8	0	105	423.545	4	↓ MOL2 SDF SMILES Flexibase

9134866

Analogs

9134867

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Popular Name: N-(3-fluorophenyl)-1-(8-thia-7,9-diazabicyclo[4.3.0]nona-2,4,6,9-tetraen-5-ylsulfonyl)piperidine-3-c N-(3-fluorophenyl)-1-(8-thia-7,9…

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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)	3.01	-6.74	-20.71	1	7	0	92	420.491	4	↓ MOL2 SDF SMILES Flexibase

9134867

Analogs

9134866

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Popular Name: N-(3-fluorophenyl)-1-(8-thia-7,9-diazabicyclo[4.3.0]nona-2,4,6,9-tetraen-5-ylsulfonyl)piperidine-3-c N-(3-fluorophenyl)-1-(8-thia-7,9…

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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)	3.01	-6.66	-17.14	1	7	0	92	420.491	4	↓ MOL2 SDF SMILES Flexibase

9560347

Analogs

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Popular Name: N-(4-bromo-2-fluoro-phenyl)-2-(8-thia-7,9-diazabicyclo[4.3.0]nona-2,4,6,9-tetraen-5-ylsulfonyl)aceta N-(4-bromo-2-fluoro-phenyl)-2-(8…

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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	-6.76	-18.25	1	6	0	89	430.28	4	↓ MOL2 SDF SMILES Flexibase

9560348

Analogs

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Popular Name: BRD-K23683691-001-01-3 BRD-K23683691-001-01-3

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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)	3.28	-6.99	-20.96	1	6	0	89	426.317	4	↓ MOL2 SDF SMILES Flexibase

9560349

Analogs

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Popular Name: N-(2-chloro-4-fluoro-phenyl)-2-(8-thia-7,9-diazabicyclo[4.3.0]nona-2,4,6,9-tetraen-5-ylsulfonyl)acet N-(2-chloro-4-fluoro-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)	2.87	-6.02	-18.25	1	6	0	89	385.829	4	↓ MOL2 SDF SMILES Flexibase

9560718

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)	3.81	-3.54	-16.9	1	8	0	111	431.495	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.81	-3.03	-44.44	0	8	-1	113	430.487	6	↓ MOL2 SDF SMILES Flexibase

30831897

Analogs

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Popular Name: N-(2-bromo-4-chloro-phenyl)-2,1,3-benzothiadiazole-5-carboxamide N-(2-bromo-4-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)	4.32	5.81	-8.56	1	4	0	55	368.643	2	↓ MOL2 SDF SMILES Flexibase

32071473

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,1,3-benzothiadiazol-4-yl)-4-(2-oxochromen-3-yl)benzamide N-(2,1,3-benzothiadiazol-4-yl)-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)	4.68	9.64	-18.85	1	6	0	85	399.431	3	↓ MOL2 SDF SMILES Flexibase

32473221

Analogs

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Popular Name: N-[[(1S,2R)-2-methylcyclopropyl]methyl]-2,1,3-benzothiadiazole-4-sulfonamide N-[[(1S,2R)-2-methylcyclopropyl]…

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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)	2.53	2.05	-12.36	1	5	0	72	283.378	4	↓ MOL2 SDF SMILES Flexibase

32473224

Analogs

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Popular Name: N-[[(1S,2S)-2-methylcyclopropyl]methyl]-2,1,3-benzothiadiazole-4-sulfonamide N-[[(1S,2S)-2-methylcyclopropyl]…

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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)	2.53	2.12	-12.33	1	5	0	72	283.378	4	↓ MOL2 SDF SMILES Flexibase

32473227

Analogs

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Popular Name: N-[[(1R,2R)-2-methylcyclopropyl]methyl]-2,1,3-benzothiadiazole-4-sulfonamide N-[[(1R,2R)-2-methylcyclopropyl]…

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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)	2.53	2.09	-12.63	1	5	0	72	283.378	4	↓ MOL2 SDF SMILES Flexibase

32473229

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R,2S)-2-methylcyclopropyl]methyl]-2,1,3-benzothiadiazole-4-sulfonamide N-[[(1R,2S)-2-methylcyclopropyl]…

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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)	2.53	2.02	-12.77	1	5	0	72	283.378	4	↓ MOL2 SDF SMILES Flexibase

32474676

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)	1.57	1.97	-22.75	2	10	0	131	455.562	9	↓ MOL2 SDF SMILES Flexibase

45618873

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxo-ethyl] [2-(2,1,3-benzothiadiazol-4-ylam…

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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	5.72	-20.56	1	9	0	128	457.489	8	↓ MOL2 SDF SMILES Flexibase

46672293

Analogs

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Popular Name: [(1R)-3-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-1-(2-fluorophenyl)-3-oxo-propyl]urea [(1R)-3-[4-(2,1,3-benzothiadiazo…

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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	1.62	-17.69	3	10	0	139	492.558	6	↓ MOL2 SDF SMILES Flexibase

46672294

Analogs

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Popular Name: [(1S)-3-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-1-(2-fluorophenyl)-3-oxo-propyl]urea [(1S)-3-[4-(2,1,3-benzothiadiazo…

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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	1.63	-17.84	3	10	0	139	492.558	6	↓ MOL2 SDF SMILES Flexibase

20119085

Analogs

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Popular Name: 5-[[(3R)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-piperidyl]methyl]-2,1,3-benzothiadiazole 5-[[(3R)-3-[4-(2-methoxyphenyl)p…

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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)	3.83	7.36	-50.86	1	6	1	46	424.594	5	↓ MOL2 SDF SMILES Flexibase

20119087

Analogs

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Popular Name: 5-[[(3S)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-piperidyl]methyl]-2,1,3-benzothiadiazole 5-[[(3S)-3-[4-(2-methoxyphenyl)p…

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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)	3.83	7.57	-50.22	1	6	1	46	424.594	5	↓ MOL2 SDF SMILES Flexibase

71523876

Analogs

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Popular Name: 5-[1-[(1S)-1-methyl-3-pyrazol-1-yl-propyl]imidazol-2-yl]-2,1,3-benzothiadiazole 5-[1-[(1S)-1-methyl-3-pyrazol-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)	2.89	8	-38.78	1	6	1	63	325.421	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.89	7.48	-14.56	0	6	0	61	324.413	5	↓ MOL2 SDF SMILES Flexibase

71523878

Analogs

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Popular Name: 5-[1-[(1R)-1-methyl-3-pyrazol-1-yl-propyl]imidazol-2-yl]-2,1,3-benzothiadiazole 5-[1-[(1R)-1-methyl-3-pyrazol-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)	2.89	7.99	-38.31	1	6	1	63	325.421	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.89	7.5	-16.02	0	6	0	61	324.413	5	↓ MOL2 SDF SMILES Flexibase

71524056

Analogs

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Popular Name: 5-[1-[(1R)-2-(3,5-dimethylpyrazol-1-yl)-1-methyl-ethyl]imidazol-2-yl]-2,1,3-benzothiadiazole 5-[1-[(1R)-2-(3,5-dimethylpyrazo…

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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	8.04	-9.94	0	6	0	61	338.44	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.06	8.47	-39.29	1	6	1	63	339.448	4	↓ MOL2 SDF SMILES Flexibase

71524058

Analogs

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Popular Name: 5-[1-[(1S)-2-(3,5-dimethylpyrazol-1-yl)-1-methyl-ethyl]imidazol-2-yl]-2,1,3-benzothiadiazole 5-[1-[(1S)-2-(3,5-dimethylpyrazo…

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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	7.61	-11.93	0	6	0	61	338.44	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.06	8.1	-40.86	1	6	1	63	339.448	4	↓ MOL2 SDF SMILES Flexibase

71524120

Analogs

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Popular Name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamid N-(2,1,3-benzothiadiazol-5-ylmet…

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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)	1.23	3.48	-42.46	3	7	1	88	329.409	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.23	1.1	-11.35	2	7	0	87	328.401	3	↓ MOL2 SDF SMILES Flexibase

52875112

Analogs

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Popular Name: 1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-[isopropyl(methyl)amino]ethanone 1-[4-(2,1,3-benzothiadiazol-4-yl…

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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)	1.21	4.24	-44.41	1	8	1	88	398.534	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.21	1.87	-15.09	0	8	0	87	397.526	5	↓ MOL2 SDF SMILES Flexibase

71551733

Analogs

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Popular Name: (2S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-pyrazol-1-yl-butanamide (2S)-N-(2,1,3-benzothiadiazol-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)	1.83	4.17	-11.73	1	6	0	73	301.375	5	↓ MOL2 SDF SMILES Flexibase

71551734

Analogs

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Popular Name: (2R)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-pyrazol-1-yl-butanamide (2R)-N-(2,1,3-benzothiadiazol-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)	1.83	4.12	-12.17	1	6	0	73	301.375	5	↓ MOL2 SDF SMILES Flexibase

52925444

Analogs

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Popular Name: N-[2-(2-hydroxyethoxy)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide N-[2-(2-hydroxyethoxy)ethyl]-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)	0.31	-3.26	-14.16	2	7	0	101	303.365	7	↓ MOL2 SDF SMILES Flexibase

71575242

Analogs

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Popular Name: 5-[1-[(1S)-1-(4-pyridyl)propyl]imidazol-2-yl]-2,1,3-benzothiadiazole 5-[1-[(1S)-1-(4-pyridyl)propyl]i…

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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)	3.35	7.31	-11.13	0	5	0	57	321.409	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.35	7.91	-39.08	1	5	1	58	322.417	4	↓ MOL2 SDF SMILES Flexibase

71575245

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[1-[(1R)-1-(4-pyridyl)propyl]imidazol-2-yl]-2,1,3-benzothiadiazole 5-[1-[(1R)-1-(4-pyridyl)propyl]i…

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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)	3.35	7.62	-11.66	0	5	0	57	321.409	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.35	8.13	-38.1	1	5	1	58	322.417	4	↓ MOL2 SDF SMILES Flexibase

71576071

Analogs

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Popular Name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(methoxymethyl)-N-methyl-1,3,4-oxadiazole-2-carboxamide N-(2,1,3-benzothiadiazol-5-ylmet…

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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)	-0.14	-0.45	-16.23	0	8	0	94	319.346	5	↓ MOL2 SDF SMILES Flexibase

35896993

Analogs

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Popular Name: 5-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole 5-methyl-4-(4-methylpiperazin-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)	1.59	0.95	-12.42	0	6	0	66	312.42	2	↓ MOL2 SDF SMILES Flexibase

11813147

Analogs

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Popular Name: (2R)-6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-[(4-phenyltetrahydropyran-4-yl)methyl]-6-azaspiro[2.5]oc (2R)-6-(2,1,3-benzothiadiazol-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)	4.06	-3.51	-49.55	2	6	1	69	477.654	6	↓ MOL2 SDF SMILES Flexibase

11813150

Analogs

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Popular Name: (2S)-6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-[(4-phenyltetrahydropyran-4-yl)methyl]-6-azaspiro[2.5]oc (2S)-6-(2,1,3-benzothiadiazol-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)	4.06	-3.58	-51.78	2	6	1	69	477.654	6	↓ MOL2 SDF SMILES Flexibase

11814961

Analogs

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Popular Name: 3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-piperidyl]-N-(2-methoxyethyl)propanamide 3-[1-(2,1,3-benzothiadiazol-5-yl…

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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)	2.40	-3.93	-54.15	2	6	1	69	363.507	8	↓ MOL2 SDF SMILES Flexibase

11815063

Analogs

11815065

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-benzyl-4,5-dihydroisoxazole-5-carboxamide (5S)-N-(2,1,3-benzothiadiazol-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)	2.71	-3.34	-19.25	1	6	0	76	352.419	5	↓ MOL2 SDF SMILES Flexibase

11815065

Analogs

11815063

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Popular Name: (5R)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-benzyl-4,5-dihydroisoxazole-5-carboxamide (5R)-N-(2,1,3-benzothiadiazol-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)	2.71	-3.34	-20.07	1	6	0	76	352.419	5	↓ MOL2 SDF SMILES Flexibase

11816819

Analogs

11816820

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-N-phenyl-piperidin-3-amine (3R)-1-(2,1,3-benzothiadiazol-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)	4.35	-3.05	-50.98	2	4	1	42	325.461	4	↓ MOL2 SDF SMILES Flexibase

11816820

Analogs

11816819

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-N-phenyl-piperidin-3-amine (3S)-1-(2,1,3-benzothiadiazol-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)	4.35	-3.05	-50.93	2	4	1	42	325.461	4	↓ MOL2 SDF SMILES Flexibase

11817059

Analogs

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Popular Name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(4-chlorophenyl)methyl]triazole-4-carboxamide N-(2,1,3-benzothiadiazol-5-ylmet…

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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)	3.03	-3.43	-13.76	1	7	0	86	384.852	5	↓ MOL2 SDF SMILES Flexibase

11817367

Analogs

11817368

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Popular Name: (3R)-N-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-piperidyl]pyrazol-3-yl]tetrahydrofuran-3-carboxami (3R)-N-[2-[1-(2,1,3-benzothiadia…

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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)	2.07	-3.66	-67.17	2	8	1	86	413.527	5	↓ MOL2 SDF SMILES Flexibase

11817368

Analogs

11817367

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-piperidyl]pyrazol-3-yl]tetrahydrofuran-3-carboxami (3S)-N-[2-[1-(2,1,3-benzothiadia…

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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)	2.07	-3.75	-65.26	2	8	1	86	413.527	5	↓ MOL2 SDF SMILES Flexibase

11817620

Analogs

11817621

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[[(2R)-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]triazole-4-car N-(2,1,3-benzothiadiazol-5-ylmet…

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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)	1.90	-4.22	-18.56	1	9	0	104	408.443	5	↓ MOL2 SDF SMILES Flexibase

11817621

Analogs

11817620

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]triazole-4-car N-(2,1,3-benzothiadiazol-5-ylmet…

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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)	1.90	-4.25	-17.25	1	9	0	104	408.443	5	↓ MOL2 SDF SMILES Flexibase

11818812

Analogs

11818813

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[(2S)-1-[(4-methoxy-3-methyl-phenyl)methyl]-3-oxo-piperazin-2 N-(2,1,3-benzothiadiazol-5-ylmet…

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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)	3.20	-5.22	-53.01	3	8	1	98	440.549	7	↓ MOL2 SDF SMILES Flexibase

11818813

Analogs

11818812

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[(2R)-1-[(4-methoxy-3-methyl-phenyl)methyl]-3-oxo-piperazin-2 N-(2,1,3-benzothiadiazol-5-ylmet…

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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)	3.20	-5.32	-50.38	3	8	1	98	440.549	7	↓ MOL2 SDF SMILES Flexibase

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