ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

65150981

Analogs

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Popular Name: N-(4-butylphenyl)-2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]ace N-(4-butylphenyl)-2-[8-[(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)	5.24	13.75	-18.3	1	7	0	81	482.009	9	↓ MOL2 SDF SMILES Flexibase

65150982

Analogs

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Popular Name: 2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(2,6-dimethylpheny 2-[8-[(4-chlorophenyl)methylsulf…

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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	12.61	-18.23	1	7	0	81	453.955	6	↓ MOL2 SDF SMILES Flexibase

65150983

Analogs

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Popular Name: 2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(2-ethoxyphenyl)ac 2-[8-[(4-chlorophenyl)methylsulf…

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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	11.12	-17.66	1	8	0	91	469.954	8	↓ MOL2 SDF SMILES Flexibase

65150986

Analogs

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Popular Name: N-(4-acetylphenyl)-2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]ac N-(4-acetylphenyl)-2-[8-[(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)	3.27	11.25	-20.87	1	8	0	98	467.938	7	↓ MOL2 SDF SMILES Flexibase

65150987

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)	3.68	11.75	-17.87	1	9	0	108	483.937	8	↓ MOL2 SDF SMILES Flexibase

65150989

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)	4.05	12.68	-17.58	1	9	0	108	497.964	9	↓ MOL2 SDF SMILES Flexibase

65150992

Analogs

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Popular Name: 2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(2,5-difluoropheny 2-[8-[(4-chlorophenyl)methylsulf…

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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)	3.63	10.93	-17.79	1	7	0	81	461.881	6	↓ MOL2 SDF SMILES Flexibase

65150993

Analogs

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Popular Name: 2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[3-(trifluoromethy 2-[8-[(4-chlorophenyl)methylsulf…

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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	11.77	-21.05	1	7	0	81	493.898	7	↓ MOL2 SDF SMILES Flexibase

67255332

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(4-ethylphenyl)ace 2-[8-[(4-chlorophenyl)methylsulf…

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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)	4.29	12.19	-18.41	1	7	0	81	453.955	7	↓ MOL2 SDF SMILES Flexibase

67255336

Analogs

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Popular Name: N-(2-chlorophenyl)-2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]ac N-(2-chlorophenyl)-2-[8-[(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)	4.00	11.38	-16.11	1	7	0	81	460.346	6	↓ MOL2 SDF SMILES Flexibase

67255339

Analogs

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Popular Name: 2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(2,4-dimethoxyphen 2-[8-[(4-chlorophenyl)methylsulf…

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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)	3.42	9.47	-18.32	1	9	0	100	485.953	8	↓ MOL2 SDF SMILES Flexibase

67255343

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[2-(trifluoromethy 2-[8-[(4-chlorophenyl)methylsulf…

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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)	4.22	12.01	-15.9	1	7	0	81	493.898	7	↓ MOL2 SDF SMILES Flexibase

67255349

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-ethyl-N-phenyl-ace 2-[8-[(4-chlorophenyl)methylsulf…

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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)	4.00	13.27	-18.3	0	7	0	73	453.955	7	↓ MOL2 SDF SMILES Flexibase

67255364

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(4-isopropylphenyl 2-[8-[(4-chlorophenyl)methylsulf…

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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)	4.89	12.67	-18.19	1	7	0	81	467.982	7	↓ MOL2 SDF SMILES Flexibase

67255368

Analogs

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Popular Name: 2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(o-tolyl)acetamide 2-[8-[(4-chlorophenyl)methylsulf…

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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)	3.77	11.65	-18.74	1	7	0	81	439.928	6	↓ MOL2 SDF SMILES Flexibase

67255371

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-chloro-2-methyl-phenyl)-2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyraz N-(5-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)	4.43	12.17	-19.99	1	7	0	81	474.373	6	↓ MOL2 SDF SMILES Flexibase

67255376

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chloro-4-methyl-phenyl)-2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyraz N-(2-chloro-4-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)	4.43	12.04	-15.98	1	7	0	81	474.373	6	↓ MOL2 SDF SMILES Flexibase

67255380

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-methyl-N-phenyl-ac 2-[8-[(4-chlorophenyl)methylsulf…

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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	12.43	-19.2	0	7	0	73	439.928	6	↓ MOL2 SDF SMILES Flexibase

67255387

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-chloro-2-fluoro-phenyl)-2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyraz N-(4-chloro-2-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)	4.14	11.38	-15.52	1	7	0	81	478.336	6	↓ MOL2 SDF SMILES Flexibase

67255390

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-phenyl-acetamide 2-[8-[(4-chlorophenyl)methylsulf…

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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	10.75	-18.49	1	7	0	81	425.901	6	↓ MOL2 SDF SMILES Flexibase

67255393

Analogs

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Popular Name: N-(4-chlorophenyl)-2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]ac N-(4-chlorophenyl)-2-[8-[(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)	4.05	11.28	-18.23	1	7	0	81	460.346	6	↓ MOL2 SDF SMILES Flexibase

67255404

Analogs

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Popular Name: N-(3-acetylphenyl)-2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]ac N-(3-acetylphenyl)-2-[8-[(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)	3.25	11.16	-27.43	1	8	0	98	467.938	7	↓ MOL2 SDF SMILES Flexibase

67255432

Analogs

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Popular Name: 2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(3-fluorophenyl)ac 2-[8-[(4-chlorophenyl)methylsulf…

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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	10.82	-17.38	1	7	0	81	443.891	6	↓ MOL2 SDF SMILES Flexibase

67255446

Analogs

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Popular Name: 2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(2-methoxy-5-methy 2-[8-[(4-chlorophenyl)methylsulf…

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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	10.86	-18.12	1	8	0	91	469.954	7	↓ MOL2 SDF SMILES Flexibase

67255458

Analogs

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Popular Name: 2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(3-cyanophenyl)ace 2-[8-[(4-chlorophenyl)methylsulf…

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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)	3.10	11.14	-23.03	1	8	0	105	450.911	6	↓ MOL2 SDF SMILES Flexibase

67255462

Analogs

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Popular Name: N-(2-chloro-6-methyl-phenyl)-2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyraz N-(2-chloro-6-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)	4.41	12.44	-17.95	1	7	0	81	474.373	6	↓ MOL2 SDF SMILES Flexibase

67255465

Analogs

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Popular Name: N-(4-acetamidophenyl)-2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl N-(4-acetamidophenyl)-2-[8-[(4-c…

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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	9.66	-27.03	2	9	0	110	482.953	7	↓ MOL2 SDF SMILES Flexibase

67255466

Analogs

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Popular Name: 2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[4-(trifluoromethy 2-[8-[(4-chlorophenyl)methylsulf…

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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)	4.27	11.76	-18.79	1	7	0	81	493.898	7	↓ MOL2 SDF SMILES Flexibase

67255482

Analogs

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Popular Name: 2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(3,5-dichloropheny 2-[8-[(4-chlorophenyl)methylsulf…

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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	11.79	-17.63	1	7	0	81	494.791	6	↓ 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 = 376094 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

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Embed Link to Results

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
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