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ZINC Item

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9707473

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,4-dimethoxyphenyl)-2-(phenylBLAHyl)sulfanyl-acetamide N-(2,4-dimethoxyphenyl)-2-(pheny…

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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)	4.80	0.45	-19.67	1	8	0	90	471.542	7	↓ MOL2 SDF SMILES Flexibase

9707474

Analogs

22763981

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-methoxyphenyl)-2-(phenylBLAHyl)sulfanyl-acetamide N-(4-methoxyphenyl)-2-(phenylBLA…

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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)	4.82	0.3	-20.93	1	7	0	81	441.516	6	↓ MOL2 SDF SMILES Flexibase

9707475

Analogs

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Popular Name: N-(2,5-dimethoxyphenyl)-2-(phenylBLAHyl)sulfanyl-acetamide N-(2,5-dimethoxyphenyl)-2-(pheny…

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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)	4.80	0.45	-21.79	1	8	0	90	471.542	7	↓ MOL2 SDF SMILES Flexibase

9707476

Analogs

22764164

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,4-dimethoxyphenyl)-2-(phenylBLAHyl)sulfanyl-acetamide N-(3,4-dimethoxyphenyl)-2-(pheny…

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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)	4.41	0.64	-22.08	1	8	0	90	471.542	7	↓ MOL2 SDF SMILES Flexibase

12855214

Analogs

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Popular Name: (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-([1,2,4]triazolo[5,4-a]phthalazin-3-yl)prop-2-en-1-one (E)-1-(3,4-dihydro-1H-isoquinoli…

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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)	2.76	11.16	-18.31	0	6	0	63	355.401	2	↓ MOL2 SDF SMILES Flexibase

53943713

Analogs

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Popular Name: (2R)-1-([1,2,4]triazolo[3,4-a]phthalazin-6-yl)pyrrolidine-2-carboxylic (2R)-1-([1,2,4]triazolo[3,4-a]ph…

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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)	-0.23	10.37	-43.33	1	7	0	88	283.291	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.23	9.52	-48.54	0	7	-1	86	282.283	2	↓ MOL2 SDF SMILES Flexibase

53943715

Analogs

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Popular Name: (2S)-1-([1,2,4]triazolo[3,4-a]phthalazin-6-yl)pyrrolidine-2-carboxylic (2S)-1-([1,2,4]triazolo[3,4-a]ph…

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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)	-0.23	10.29	-39.14	1	7	0	88	283.291	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.23	9.47	-48.49	0	7	-1	86	282.283	2	↓ MOL2 SDF SMILES Flexibase

53943716

Analogs

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Popular Name: (2R)-1-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)pyrrolidine-2-carboxylic (2R)-1-(3-methyl-[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)	-0.14	10.21	-43.63	1	7	0	88	297.318	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.14	9.35	-49.78	0	7	-1	86	296.31	2	↓ MOL2 SDF SMILES Flexibase

53943718

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)pyrrolidine-2-carboxylic (2S)-1-(3-methyl-[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)	-0.14	10.12	-39.33	1	7	0	88	297.318	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.14	9.3	-49.77	0	7	-1	86	296.31	2	↓ MOL2 SDF SMILES Flexibase

22763400

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)	5.12	12.4	-20.96	1	9	0	108	499.552	8	↓ MOL2 SDF SMILES Flexibase

22763494

Analogs

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Popular Name: N-(3-methoxyphenyl)-2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[5,4-a]phthalazin-3-yl]sulfanyl]acetamide 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)	4.85	10.73	-24.38	1	8	0	91	471.542	7	↓ MOL2 SDF SMILES Flexibase

22763549

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,4-dimethoxyphenyl)-2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[5,4-a]phthalazin-3-yl]sulfanyl]aceta N-(2,4-dimethoxyphenyl)-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)	4.86	10.16	-20.96	1	9	0	100	501.568	8	↓ MOL2 SDF SMILES Flexibase

22763577

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-methoxyphenyl)-2-[(6-phenyl-[1,2,4]triazolo[5,4-a]phthalazin-3-yl)sulfanyl]acetamide N-(2-methoxyphenyl)-2-[(6-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)	4.77	11.56	-20.22	1	7	0	81	441.516	6	↓ MOL2 SDF SMILES Flexibase

22763584

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-methoxyphenyl)-2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[5,4-a]phthalazin-3-yl]sulfanyl]acetamide 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)	4.83	10.88	-20.07	1	8	0	91	471.542	7	↓ MOL2 SDF SMILES Flexibase

22763663

Analogs

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Popular Name: 2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[5,4-a]phthalazin-3-yl]sulfanyl]-N-(p-tolyl)acetamide 2-[[6-(4-methoxyphenyl)-[1,2,4]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)	5.27	12.07	-21.13	1	7	0	81	455.543	6	↓ MOL2 SDF SMILES Flexibase

22763981

Analogs

9707474

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-methoxyphenyl)-2-[[6-(p-tolyl)-[1,2,4]triazolo[5,4-a]phthalazin-3-yl]sulfanyl]acetamide N-(4-methoxyphenyl)-2-[[6-(p-tol…

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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)	5.27	12.06	-22.44	1	7	0	81	455.543	6	↓ MOL2 SDF SMILES Flexibase

22763985

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-methoxyphenyl)-2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[5,4-a]phthalazin-3-yl]sulfanyl]acetamide 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)	4.88	10.72	-22.68	1	8	0	91	471.542	7	↓ MOL2 SDF SMILES Flexibase

22764121

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)	4.93	12.75	-23.64	1	8	0	98	469.526	7	↓ MOL2 SDF SMILES Flexibase

22764141

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)	5.07	13.08	-20.3	1	8	0	98	469.526	7	↓ MOL2 SDF SMILES Flexibase

22764150

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,5-dimethoxyphenyl)-2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[5,4-a]phthalazin-3-yl]sulfanyl]aceta N-(2,5-dimethoxyphenyl)-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)	4.86	10.18	-22.87	1	9	0	100	501.568	8	↓ MOL2 SDF SMILES Flexibase

22764164

Analogs

9707476

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,4-dimethoxyphenyl)-2-[[6-(p-tolyl)-[1,2,4]triazolo[5,4-a]phthalazin-3-yl]sulfanyl]acetamide N-(3,4-dimethoxyphenyl)-2-[[6-(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)	4.86	11.99	-23.59	1	8	0	91	485.569	7	↓ MOL2 SDF SMILES Flexibase

22764167

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,4-dimethoxyphenyl)-2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[5,4-a]phthalazin-3-yl]sulfanyl]aceta N-(3,4-dimethoxyphenyl)-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)	4.47	10.64	-24.62	1	9	0	100	501.568	8	↓ MOL2 SDF SMILES Flexibase

22764176

Analogs

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Popular Name: N-(1,3-benzodioxol-5-yl)-2-[(6-phenyl-[1,2,4]triazolo[5,4-a]phthalazin-3-yl)sulfanyl]acetamide N-(1,3-benzodioxol-5-yl)-2-[(6-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)	4.65	10.75	-22.55	1	8	0	91	455.499	5	↓ MOL2 SDF SMILES Flexibase

22764180

Analogs

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Popular Name: N-(1,3-benzodioxol-5-yl)-2-[[6-(p-tolyl)-[1,2,4]triazolo[5,4-a]phthalazin-3-yl]sulfanyl]acetamide N-(1,3-benzodioxol-5-yl)-2-[[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)	5.10	11.41	-22.24	1	8	0	91	469.526	5	↓ MOL2 SDF SMILES Flexibase

22764184

Analogs

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Popular Name: N-(1,3-benzodioxol-5-yl)-2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[5,4-a]phthalazin-3-yl]sulfanyl]acet N-(1,3-benzodioxol-5-yl)-2-[[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)	4.71	10.06	-25.75	1	9	0	100	485.525	6	↓ MOL2 SDF SMILES Flexibase

22764251

Analogs

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Popular Name: 2-[(6-phenyl-[1,2,4]triazolo[5,4-a]phthalazin-3-yl)sulfanyl]-N-thiazol-2-yl-acetamide 2-[(6-phenyl-[1,2,4]triazolo[5,4…

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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)	3.82	10.74	-25.13	1	7	0	85	418.507	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.00	9.66	-54.82	0	7	-1	91	417.499	5	↓ MOL2 SDF SMILES Flexibase

22764299

Analogs

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Popular Name: N-(4-acetamidophenyl)-2-[(6-phenyl-[1,2,4]triazolo[5,4-a]phthalazin-3-yl)sulfanyl]acetamide N-(4-acetamidophenyl)-2-[(6-phen…

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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)	3.98	10.98	-27.47	2	8	0	101	468.542	6	↓ MOL2 SDF SMILES Flexibase

14015779

Analogs

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Popular Name: (E)-N-(5-allylsulfanyl-1,3,4-thiadiazol-2-yl)-3-([1,2,4]triazolo[5,4-a]phthalazin-3-yl)prop-2-enamid (E)-N-(5-allylsulfanyl-1,3,4-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)	2.91	8.85	-23.14	1	8	0	98	395.473	6	↓ MOL2 SDF SMILES Flexibase

2347480

Analogs

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Popular Name: N-[4-[(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methoxy]phenyl]butyramide N-[4-[(6-methyl-[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)	3.96	0.87	-24.58	1	7	0	81	375.432	6	↓ MOL2 SDF SMILES Flexibase

2347575

Analogs

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Popular Name: 4-[3-(3-nitrophenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]phenol 4-[3-(3-nitrophenyl)-[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)	4.61	10.51	-19.08	1	8	0	109	383.367	3	↓ MOL2 SDF SMILES Flexibase

2347721

Analogs

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Popular Name: N-isopropyl-2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)benzenesulfonamide N-isopropyl-2-methyl-5-(3-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)	3.25	-2.35	-21.91	1	7	0	89	395.488	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 7877
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 = 7877 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=7877&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "7877"        

    });
</script>

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