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ZINC Item

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17142981

Analogs

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Popular Name: 2-[3-imino-6-[2-oxo-2-(p-tolyl)ethyl]-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-yl]-1-(p-tolyl)ethan 2-[3-imino-6-[2-oxo-2-(p-tolyl)e…

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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	14.88	-33.09	2	8	0	116	400.442	6	↓ MOL2 SDF SMILES Flexibase

17142982

Analogs

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Popular Name: 1-[3-imino-6-(2-oxobutyl)-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-yl]butan-2-one 1-[3-imino-6-(2-oxobutyl)-2H-[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)	0.26	9.29	-33.02	2	8	0	116	276.3	6	↓ MOL2 SDF SMILES Flexibase

17142983

Analogs

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Popular Name: 3-imino-7-[2-(3-imino-6-oxo-2,5-dihydro-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-yl)-1-oxo-indan-2-yl] 3-imino-7-[2-(3-imino-6-oxo-2,5-…

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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)	-0.21	8.2	-118.03	4	15	-2	227	430.348	2	↓ MOL2 SDF SMILES Flexibase

22719907

Analogs

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Popular Name: 2-[(6-methyl-7-oxo-8H-[1,2,4]triazolo[4,5-b][1,2,4]triazin-3-yl)sulfanyl]-N-phenyl-acetamide 2-[(6-methyl-7-oxo-8H-[1,2,4]tri…

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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)	1.37	5.2	-46.03	1	8	-1	108	315.338	4	↓ MOL2 SDF SMILES Flexibase

22719910

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)	1.55	5.82	-48.03	1	10	-1	134	373.374	6	↓ MOL2 SDF SMILES Flexibase

22719913

Analogs

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Popular Name: N-(1,3-benzodioxol-5-yl)-2-[(6-methyl-7-oxo-8H-[1,2,4]triazolo[4,5-b][1,2,4]triazin-3-yl)sulfanyl]ac N-(1,3-benzodioxol-5-yl)-2-[(6-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)	1.26	3.85	-50.6	1	10	-1	127	359.347	4	↓ MOL2 SDF SMILES Flexibase

22719921

Analogs

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Popular Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methyl-7-oxo-8H-[1,2,4]triazolo[4,5-b][1,2,4]triazin-3-yl N-(2,3-dihydro-1,4-benzodioxin-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)	0.88	4.33	-48.02	1	10	-1	127	373.374	4	↓ MOL2 SDF SMILES Flexibase

22719924

Analogs

15882033

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Popular Name: 2-[(6-methyl-7-oxo-8H-[1,2,4]triazolo[4,5-b][1,2,4]triazin-3-yl)sulfanyl]-N-(4-phenylthiazol-2-yl)ac 2-[(6-methyl-7-oxo-8H-[1,2,4]tri…

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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	7.28	-46.74	1	9	-1	121	398.453	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.29	6.21	-89.85	0	9	-2	127	397.445	5	↓ MOL2 SDF SMILES Flexibase

22719936

Analogs

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Popular Name: 2-[(6-methyl-7-oxo-8H-[1,2,4]triazolo[4,5-b][1,2,4]triazin-3-yl)sulfanyl]-N-(4-tetralin-6-ylthiazol- 2-[(6-methyl-7-oxo-8H-[1,2,4]tri…

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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)	3.29	9.76	-46.86	1	9	-1	121	452.545	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.47	8.69	-91.35	0	9	-2	127	451.537	5	↓ MOL2 SDF SMILES Flexibase

22720121

Analogs

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Popular Name: 3-[2-(3,4-dimethoxyphenyl)-2-oxo-ethyl]sulfanyl-6-(p-tolyl)-8H-[1,2,4]triazolo[4,5-b][1,2,4]triazin- 3-[2-(3,4-dimethoxyphenyl)-2-oxo…

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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)	3.27	9.74	-48.49	0	9	-1	115	436.473	7	↓ MOL2 SDF SMILES Flexibase

22720238

Analogs

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Popular Name: N-cyclohexyl-2-[[7-oxo-6-(p-tolyl)-8H-[1,2,4]triazolo[4,5-b][1,2,4]triazin-3-yl]sulfanyl]acetamide N-cyclohexyl-2-[[7-oxo-6-(p-toly…

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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	8.66	-48.71	1	8	-1	108	397.484	5	↓ MOL2 SDF SMILES Flexibase

22720295

Analogs

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Popular Name: 6-(4-chlorophenyl)-3-[2-(4-chlorophenyl)-2-oxo-ethyl]sulfanyl-8H-[1,2,4]triazolo[4,5-b][1,2,4]triazi 6-(4-chlorophenyl)-3-[2-(4-chlor…

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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)	4.53	10.86	-40.57	0	7	-1	96	431.284	5	↓ MOL2 SDF SMILES Flexibase

22720316

Analogs

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Popular Name: 3-[2-(4-bromophenyl)-2-oxo-ethyl]sulfanyl-6-(4-chlorophenyl)-8H-[1,2,4]triazolo[4,5-b][1,2,4]triazin 3-[2-(4-bromophenyl)-2-oxo-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)	4.66	10.97	-40.42	0	7	-1	96	475.735	5	↓ MOL2 SDF SMILES Flexibase

22720322

Analogs

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Popular Name: 6-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)-2-oxo-ethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]t 6-(4-chlorophenyl)-3-[2-(3,4-dim…

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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)	3.49	9.6	-44.08	0	9	-1	115	456.891	7	↓ MOL2 SDF SMILES Flexibase

22720337

Analogs

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Popular Name: 2-[[6-(4-chlorophenyl)-7-oxo-8H-[1,2,4]triazolo[4,5-b][1,2,4]triazin-3-yl]sulfanyl]-N-(o-tolyl)aceta 2-[[6-(4-chlorophenyl)-7-oxo-8H-…

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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	9.55	-44.5	1	8	-1	108	425.881	5	↓ MOL2 SDF SMILES Flexibase

22720340

Analogs

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Popular Name: 2-[[6-(4-chlorophenyl)-7-oxo-8H-[1,2,4]triazolo[4,5-b][1,2,4]triazin-3-yl]sulfanyl]-N-(m-tolyl)aceta 2-[[6-(4-chlorophenyl)-7-oxo-8H-…

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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)	3.93	9.39	-44.99	1	8	-1	108	425.881	5	↓ MOL2 SDF SMILES Flexibase

22720342

Analogs

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Popular Name: 2-[[6-(4-chlorophenyl)-7-oxo-8H-[1,2,4]triazolo[4,5-b][1,2,4]triazin-3-yl]sulfanyl]-N-(p-tolyl)aceta 2-[[6-(4-chlorophenyl)-7-oxo-8H-…

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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	9.39	-45.08	1	8	-1	108	425.881	5	↓ MOL2 SDF SMILES Flexibase

22720345

Analogs

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Popular Name: 2-[[6-(4-chlorophenyl)-7-oxo-8H-[1,2,4]triazolo[4,5-b][1,2,4]triazin-3-yl]sulfanyl]-N-(2-methoxyphen 2-[[6-(4-chlorophenyl)-7-oxo-8H-…

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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)	3.51	8.18	-44.37	1	9	-1	117	441.88	6	↓ MOL2 SDF SMILES Flexibase

22720348

Analogs

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Popular Name: 2-[[6-(4-chlorophenyl)-7-oxo-8H-[1,2,4]triazolo[4,5-b][1,2,4]triazin-3-yl]sulfanyl]-N-(3-methoxyphen 2-[[6-(4-chlorophenyl)-7-oxo-8H-…

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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)	3.54	8.04	-48.63	1	9	-1	117	441.88	6	↓ MOL2 SDF SMILES Flexibase

22720351

Analogs

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Popular Name: 2-[[6-(4-chlorophenyl)-7-oxo-8H-[1,2,4]triazolo[4,5-b][1,2,4]triazin-3-yl]sulfanyl]-N-(2-fluoropheny 2-[[6-(4-chlorophenyl)-7-oxo-8H-…

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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)	3.62	8.83	-43.51	1	8	-1	108	429.844	5	↓ MOL2 SDF SMILES Flexibase

22720354

Analogs

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Popular Name: 2-[[6-(4-chlorophenyl)-7-oxo-8H-[1,2,4]triazolo[4,5-b][1,2,4]triazin-3-yl]sulfanyl]-N-(4-fluoropheny 2-[[6-(4-chlorophenyl)-7-oxo-8H-…

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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)	3.67	8.78	-44.84	1	8	-1	108	429.844	5	↓ MOL2 SDF SMILES Flexibase

22720357

Analogs

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Popular Name: 2-[[6-(4-chlorophenyl)-7-oxo-8H-[1,2,4]triazolo[4,5-b][1,2,4]triazin-3-yl]sulfanyl]-N-[2-(trifluorom 2-[[6-(4-chlorophenyl)-7-oxo-8H-…

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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	10	-42.82	1	8	-1	108	479.851	6	↓ MOL2 SDF SMILES Flexibase

22720366

Analogs

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Popular Name: 2-[[6-(4-chlorophenyl)-7-oxo-8H-[1,2,4]triazolo[4,5-b][1,2,4]triazin-3-yl]sulfanyl]-N-(4-ethoxypheny 2-[[6-(4-chlorophenyl)-7-oxo-8H-…

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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)	3.94	8.96	-46.3	1	9	-1	117	455.907	7	↓ MOL2 SDF SMILES Flexibase

22720373

Analogs

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Popular Name: N-(3-chlorophenyl)-2-[[6-(4-chlorophenyl)-7-oxo-8H-[1,2,4]triazolo[4,5-b][1,2,4]triazin-3-yl]sulfany N-(3-chlorophenyl)-2-[[6-(4-chlo…

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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)	4.16	9.24	-46.31	1	8	-1	108	446.299	5	↓ MOL2 SDF SMILES Flexibase

22720376

Analogs

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Popular Name: N-(4-chlorophenyl)-2-[[6-(4-chlorophenyl)-7-oxo-8H-[1,2,4]triazolo[4,5-b][1,2,4]triazin-3-yl]sulfany N-(4-chlorophenyl)-2-[[6-(4-chlo…

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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)	4.18	9.24	-44.3	1	8	-1	108	446.299	5	↓ MOL2 SDF SMILES Flexibase

22720382

Analogs

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Popular Name: 2-[[6-(4-chlorophenyl)-7-oxo-8H-[1,2,4]triazolo[4,5-b][1,2,4]triazin-3-yl]sulfanyl]-N-(3,4-dimethylp 2-[[6-(4-chlorophenyl)-7-oxo-8H-…

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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)	4.33	9.29	-44.54	1	8	-1	108	439.908	5	↓ MOL2 SDF SMILES Flexibase

22720385

Analogs

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Popular Name: 2-[[6-(4-chlorophenyl)-7-oxo-8H-[1,2,4]triazolo[4,5-b][1,2,4]triazin-3-yl]sulfanyl]-N-(3,5-dimethylp 2-[[6-(4-chlorophenyl)-7-oxo-8H-…

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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)	4.33	10.06	-45.16	1	8	-1	108	439.908	5	↓ MOL2 SDF SMILES Flexibase

22720388

Analogs

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Popular Name: 2-[[6-(4-chlorophenyl)-7-oxo-8H-[1,2,4]triazolo[4,5-b][1,2,4]triazin-3-yl]sulfanyl]-N-(2,3-dimethylp 2-[[6-(4-chlorophenyl)-7-oxo-8H-…

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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)	4.31	10.26	-44.66	1	8	-1	108	439.908	5	↓ MOL2 SDF SMILES Flexibase

22720391

Analogs

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Popular Name: 2-[[6-(4-chlorophenyl)-7-oxo-8H-[1,2,4]triazolo[4,5-b][1,2,4]triazin-3-yl]sulfanyl]-N-(2,6-dimethylp 2-[[6-(4-chlorophenyl)-7-oxo-8H-…

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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)	3.37	10.45	-44.4	1	8	-1	108	439.908	5	↓ MOL2 SDF SMILES Flexibase

22720395

Analogs

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Popular Name: 2-[[6-(4-chlorophenyl)-7-oxo-8H-[1,2,4]triazolo[4,5-b][1,2,4]triazin-3-yl]sulfanyl]-N-(2,5-dimethylp 2-[[6-(4-chlorophenyl)-7-oxo-8H-…

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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)	4.33	10.25	-44.71	1	8	-1	108	439.908	5	↓ MOL2 SDF SMILES Flexibase

22720497

Analogs

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Popular Name: 3-[2-(4-chlorophenyl)-2-oxo-ethyl]sulfanyl-6-(4-methoxyphenyl)-8H-[1,2,4]triazolo[4,5-b][1,2,4]triaz 3-[2-(4-chlorophenyl)-2-oxo-ethy…

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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	9.67	-43.72	0	8	-1	105	426.865	6	↓ MOL2 SDF SMILES Flexibase

22720500

Analogs

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Popular Name: 6-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)-2-oxo-ethyl]sulfanyl-8H-[1,2,4]triazolo[4,5-b][1,2,4]tria 6-(4-methoxyphenyl)-3-[2-(4-meth…

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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	8.48	-45.61	0	9	-1	115	422.446	7	↓ MOL2 SDF SMILES Flexibase

22720513

Analogs

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Popular Name: 3-[2-(3,4-dichlorophenyl)-2-oxo-ethyl]sulfanyl-6-(4-methoxyphenyl)-8H-[1,2,4]triazolo[4,5-b][1,2,4]t 3-[2-(3,4-dichlorophenyl)-2-oxo-…

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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)	4.51	10.12	-43.87	0	8	-1	105	461.31	6	↓ MOL2 SDF SMILES Flexibase

22720516

Analogs

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Popular Name: 3-[2-(4-bromophenyl)-2-oxo-ethyl]sulfanyl-6-(4-methoxyphenyl)-8H-[1,2,4]triazolo[4,5-b][1,2,4]triazi 3-[2-(4-bromophenyl)-2-oxo-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)	4.04	9.77	-43.64	0	8	-1	105	471.316	6	↓ MOL2 SDF SMILES Flexibase

22720519

Analogs

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Popular Name: 6-(4-methoxyphenyl)-3-[2-(4-nitrophenyl)-2-oxo-ethyl]sulfanyl-8H-[1,2,4]triazolo[4,5-b][1,2,4]triazi 6-(4-methoxyphenyl)-3-[2-(4-nitr…

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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	9.82	-45.57	0	11	-1	151	437.417	7	↓ MOL2 SDF SMILES Flexibase

22720525

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(3,4-dimethoxyphenyl)-2-oxo-ethyl]sulfanyl-6-(4-methoxyphenyl)-8H-[1,2,4]triazolo[4,5-b][1,2,4] 3-[2-(3,4-dimethoxyphenyl)-2-oxo…

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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	8.41	-47.24	0	10	-1	124	452.472	8	↓ MOL2 SDF SMILES Flexibase

22720540

Analogs

15882040

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Popular Name: 2-[[6-(4-methoxyphenyl)-7-oxo-8H-[1,2,4]triazolo[4,5-b][1,2,4]triazin-3-yl]sulfanyl]-N-(o-tolyl)acet 2-[[6-(4-methoxyphenyl)-7-oxo-8H…

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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	8.36	-47.73	1	9	-1	117	421.462	6	↓ MOL2 SDF SMILES Flexibase

22720543

Analogs

4251408

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Popular Name: 2-[[6-(4-methoxyphenyl)-7-oxo-8H-[1,2,4]triazolo[4,5-b][1,2,4]triazin-3-yl]sulfanyl]-N-(p-tolyl)acet 2-[[6-(4-methoxyphenyl)-7-oxo-8H…

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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)	3.33	8.19	-48.34	1	9	-1	117	421.462	6	↓ MOL2 SDF SMILES Flexibase

22720546

Analogs

4251408

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-methoxyphenyl)-2-[[6-(4-methoxyphenyl)-7-oxo-8H-[1,2,4]triazolo[4,5-b][1,2,4]triazin-3-yl]sulfa N-(4-methoxyphenyl)-2-[[6-(4-met…

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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)	2.94	6.83	-49.68	1	10	-1	127	437.461	7	↓ MOL2 SDF SMILES Flexibase

22720549

Analogs

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Popular Name: N-(2-methoxyphenyl)-2-[[6-(4-methoxyphenyl)-7-oxo-8H-[1,2,4]triazolo[4,5-b][1,2,4]triazin-3-yl]sulfa N-(2-methoxyphenyl)-2-[[6-(4-met…

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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	6.99	-47.63	1	10	-1	127	437.461	7	↓ MOL2 SDF SMILES Flexibase

22720552

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-methoxyphenyl)-2-[[6-(4-methoxyphenyl)-7-oxo-8H-[1,2,4]triazolo[4,5-b][1,2,4]triazin-3-yl]sulfa N-(3-methoxyphenyl)-2-[[6-(4-met…

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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	6.84	-48.54	1	10	-1	127	437.461	7	↓ MOL2 SDF SMILES Flexibase

22720558

Analogs

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Popular Name: N-(2-chlorophenyl)-2-[[6-(4-methoxyphenyl)-7-oxo-8H-[1,2,4]triazolo[4,5-b][1,2,4]triazin-3-yl]sulfan N-(2-chlorophenyl)-2-[[6-(4-meth…

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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)	3.51	8.16	-46.02	1	9	-1	117	441.88	6	↓ MOL2 SDF SMILES Flexibase

22720561

Analogs

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Popular Name: N-(3,4-dimethylphenyl)-2-[[6-(4-methoxyphenyl)-7-oxo-8H-[1,2,4]triazolo[4,5-b][1,2,4]triazin-3-yl]su N-(3,4-dimethylphenyl)-2-[[6-(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)	3.71	8.87	-48.52	1	9	-1	117	435.489	6	↓ MOL2 SDF SMILES Flexibase

22720564

Analogs

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Popular Name: N-(3,5-dimethylphenyl)-2-[[6-(4-methoxyphenyl)-7-oxo-8H-[1,2,4]triazolo[4,5-b][1,2,4]triazin-3-yl]su N-(3,5-dimethylphenyl)-2-[[6-(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)	3.71	8.87	-48.42	1	9	-1	117	435.489	6	↓ MOL2 SDF SMILES Flexibase

22720567

Analogs

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Popular Name: N-(2,3-dimethylphenyl)-2-[[6-(4-methoxyphenyl)-7-oxo-8H-[1,2,4]triazolo[4,5-b][1,2,4]triazin-3-yl]su N-(2,3-dimethylphenyl)-2-[[6-(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)	3.68	9.07	-47.93	1	9	-1	117	435.489	6	↓ MOL2 SDF SMILES Flexibase

22720570

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,5-dimethylphenyl)-2-[[6-(4-methoxyphenyl)-7-oxo-8H-[1,2,4]triazolo[4,5-b][1,2,4]triazin-3-yl]su N-(2,5-dimethylphenyl)-2-[[6-(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)	3.71	9.05	-47.91	1	9	-1	117	435.489	6	↓ MOL2 SDF SMILES Flexibase

22720573

Analogs

15882040

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,4-dimethylphenyl)-2-[[6-(4-methoxyphenyl)-7-oxo-8H-[1,2,4]triazolo[4,5-b][1,2,4]triazin-3-yl]su N-(2,4-dimethylphenyl)-2-[[6-(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)	3.71	9.01	-47.93	1	9	-1	117	435.489	6	↓ MOL2 SDF SMILES Flexibase

22720576

Analogs

15882037

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,5-dichlorophenyl)-2-[[6-(4-methoxyphenyl)-7-oxo-8H-[1,2,4]triazolo[4,5-b][1,2,4]triazin-3-yl]su N-(3,5-dichlorophenyl)-2-[[6-(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)	4.17	8.56	-47.06	1	9	-1	117	476.325	6	↓ MOL2 SDF SMILES Flexibase

22720579

Analogs

15882039

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-ethylphenyl)-2-[[6-(4-methoxyphenyl)-7-oxo-8H-[1,2,4]triazolo[4,5-b][1,2,4]triazin-3-yl]sulfany N-(4-ethylphenyl)-2-[[6-(4-metho…

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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)	3.80	8.97	-48.17	1	9	-1	117	435.489	7	↓ MOL2 SDF SMILES Flexibase

22720585

Analogs

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Popular Name: N-(4-acetylphenyl)-2-[[6-(4-methoxyphenyl)-7-oxo-8H-[1,2,4]triazolo[4,5-b][1,2,4]triazin-3-yl]sulfan N-(4-acetylphenyl)-2-[[6-(4-meth…

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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)	2.78	7.92	-49.99	1	10	-1	134	449.472	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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SQL Query Was

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