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ZINC Item

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61700033

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methyl-ethanamine (1S)-1-[3-chloro-4-[(4-methyl-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)	2.63	8.83	-49.24	2	4	1	47	283.808	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.63	7.65	-10.46	1	4	0	43	282.8	4	↓ MOL2 SDF SMILES Flexibase

61700034

Analogs

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Popular Name: (1R)-1-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methyl-ethanamine (1R)-1-[3-chloro-4-[(4-methyl-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)	2.63	8.82	-50.82	2	4	1	47	283.808	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.63	7.65	-11.25	1	4	0	43	282.8	4	↓ MOL2 SDF SMILES Flexibase

61700035

Analogs

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Popular Name: (1S)-1-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-ethyl-ethanamine (1S)-1-[3-chloro-4-[(4-methyl-1,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.01	9.67	-47.91	2	4	1	47	297.835	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.01	8.58	-11.64	1	4	0	43	296.827	5	↓ MOL2 SDF SMILES Flexibase

61700036

Analogs

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Popular Name: (1R)-1-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-ethyl-ethanamine (1R)-1-[3-chloro-4-[(4-methyl-1,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.01	9.67	-49.33	2	4	1	47	297.835	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.01	8.56	-10.51	1	4	0	43	296.827	5	↓ MOL2 SDF SMILES Flexibase

61700037

Analogs

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Popular Name: N-[(1S)-1-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethyl]propan-1-amine N-[(1S)-1-[3-chloro-4-[(4-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)	3.51	10.44	-48.77	2	4	1	47	311.862	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.51	9.33	-11.62	1	4	0	43	310.854	6	↓ MOL2 SDF SMILES Flexibase

61700038

Analogs

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Popular Name: N-[(1R)-1-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethyl]propan-1-amine N-[(1R)-1-[3-chloro-4-[(4-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)	3.51	10.43	-50.17	2	4	1	47	311.862	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.51	9.31	-10.42	1	4	0	43	310.854	6	↓ MOL2 SDF SMILES Flexibase

61700039

Analogs

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Popular Name: (1S)-1-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine (1S)-1-[3-chloro-4-[(4-methyl-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)	0.38	7.06	-54.99	3	4	1	58	269.781	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.38	6.73	-12.21	2	4	0	57	268.773	3	↓ MOL2 SDF SMILES Flexibase

61700040

Analogs

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Popular Name: (1R)-1-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine (1R)-1-[3-chloro-4-[(4-methyl-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)	0.38	7.05	-56.66	3	4	1	58	269.781	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.38	6.75	-11.01	2	4	0	57	268.773	3	↓ MOL2 SDF SMILES Flexibase

61700041

Analogs

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Popular Name: (1S)-1-[3-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methyl-ethanamine (1S)-1-[3-bromo-4-[(4-methyl-1,2…

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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)	2.77	8.89	-50.74	2	4	1	47	328.259	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.77	7.72	-10.49	1	4	0	43	327.251	4	↓ MOL2 SDF SMILES Flexibase

61700042

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methyl-ethanamine (1R)-1-[3-bromo-4-[(4-methyl-1,2…

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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)	2.77	8.89	-49.12	2	4	1	47	328.259	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.77	7.72	-11.6	1	4	0	43	327.251	4	↓ MOL2 SDF SMILES Flexibase

61700043

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-ethyl-ethanamine (1S)-1-[3-bromo-4-[(4-methyl-1,2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.14	9.75	-49.26	2	4	1	47	342.286	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.14	8.65	-10.83	1	4	0	43	341.278	5	↓ MOL2 SDF SMILES Flexibase

61700044

Analogs

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Popular Name: (1R)-1-[3-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-ethyl-ethanamine (1R)-1-[3-bromo-4-[(4-methyl-1,2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.14	9.74	-47.8	2	4	1	47	342.286	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.14	8.63	-10.02	1	4	0	43	341.278	5	↓ MOL2 SDF SMILES Flexibase

61700045

Analogs

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Popular Name: N-[(1S)-1-[3-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethyl]propan-1-amine N-[(1S)-1-[3-bromo-4-[(4-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)	3.64	10.51	-50.1	2	4	1	47	356.313	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.64	9.41	-10.74	1	4	0	43	355.305	6	↓ MOL2 SDF SMILES Flexibase

61700046

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[3-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethyl]propan-1-amine N-[(1R)-1-[3-bromo-4-[(4-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)	3.64	10.5	-48.58	2	4	1	47	356.313	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.64	9.39	-9.98	1	4	0	43	355.305	6	↓ MOL2 SDF SMILES Flexibase

61700047

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine (1S)-1-[3-bromo-4-[(4-methyl-1,2…

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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)	0.51	7.13	-56.61	3	4	1	58	314.232	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.51	6.8	-11.5	2	4	0	57	313.224	3	↓ MOL2 SDF SMILES Flexibase

61700048

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine (1R)-1-[3-bromo-4-[(4-methyl-1,2…

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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)	0.51	7.12	-54.78	3	4	1	58	314.232	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.51	6.83	-10.63	2	4	0	57	313.224	3	↓ MOL2 SDF SMILES Flexibase

61702068

Analogs

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Popular Name: 2-methyl-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline 2-methyl-5-[(4-methyl-1,2,4-tria…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.77	6.5	-12.17	2	4	0	57	220.301	2	↓ MOL2 SDF SMILES Flexibase

52841844

Analogs

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Popular Name: 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitro-aniline 2-[(4-methyl-1,2,4-triazol-3-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)	1.28	6.51	-13.59	2	7	0	103	251.271	3	↓ MOL2 SDF SMILES Flexibase

52858711

Analogs

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Popular Name: [5-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methanamine [5-chloro-2-[(4-methyl-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)	1.70	6.01	-48.59	3	4	1	58	255.754	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.70	5.62	-10.83	2	4	0	57	254.746	3	↓ MOL2 SDF SMILES Flexibase

52859924

Analogs

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Popular Name: 5-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile 5-chloro-2-[(4-methyl-1,2,4-tria…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.27	8.64	-13.14	0	4	0	55	250.714	2	↓ MOL2 SDF SMILES Flexibase

52860422

Analogs

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Popular Name: 5-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzamidine 5-chloro-2-[(4-methyl-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)	0.90	5.82	-34.65	4	5	1	82	268.753	3	↓ MOL2 SDF SMILES Flexibase

52860893

Analogs

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Popular Name: 5-chloro-N'-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzamidine 5-chloro-N'-hydroxy-2-[(4-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)	0.83	5.28	-13.6	3	6	0	89	283.744	3	↓ MOL2 SDF SMILES Flexibase

52905434

Analogs

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Popular Name: [2-chloro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methanamine [2-chloro-6-[(4-methyl-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)	1.68	5.91	-43.58	3	4	1	58	255.754	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.68	5.5	-11.97	2	4	0	57	254.746	3	↓ MOL2 SDF SMILES Flexibase

52907891

Analogs

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Popular Name: 2-chloro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzamidine 2-chloro-6-[(4-methyl-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)	0.88	5.49	-31.85	4	5	1	82	268.753	3	↓ MOL2 SDF SMILES Flexibase

52907894

Analogs

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Popular Name: 2-chloro-N'-hydroxy-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzamidine 2-chloro-N'-hydroxy-6-[(4-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)	0.81	4.4	-15.39	3	6	0	89	283.744	3	↓ MOL2 SDF SMILES Flexibase

52909205

Analogs

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Popular Name: 2-chloro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile 2-chloro-6-[(4-methyl-1,2,4-tria…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.25	8.55	-15.92	0	4	0	55	250.714	2	↓ MOL2 SDF SMILES Flexibase

20894160

Analogs

20894163
9958329
9958330

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Popular Name: [(1R)-1-methyl-2-(methylcarbamoylamino)-2-oxo-ethyl] [(1R)-1-methyl-2-(methylcarbamoy…

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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)	1.09	8.43	-34.46	2	12	0	161	408.396	7	↓ MOL2 SDF SMILES Flexibase

20894163

Analogs

20894160
9958329
9958330

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-1-methyl-2-(methylcarbamoylamino)-2-oxo-ethyl] [(1S)-1-methyl-2-(methylcarbamoy…

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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)	1.09	8.42	-34.45	2	12	0	161	408.396	7	↓ MOL2 SDF SMILES Flexibase

20894173

Analogs

20894176

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Popular Name: [(1R)-1-methyl-2-oxo-2-ureido-ethyl] [(1R)-1-methyl-2-oxo-2-ureido-et…

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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)	0.71	7.01	-34.46	3	12	0	175	394.369	7	↓ MOL2 SDF SMILES Flexibase

20894176

Analogs

20894173

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Popular Name: [(1S)-1-methyl-2-oxo-2-ureido-ethyl] [(1S)-1-methyl-2-oxo-2-ureido-et…

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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)	0.71	7	-34.5	3	12	0	175	394.369	7	↓ MOL2 SDF SMILES Flexibase

53554810

Analogs

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Popular Name: 4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-3-nitro-benzamide 4-[(4-amino-5-methyl-1,2,4-triaz…

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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)	0.46	4.39	-22.85	3	9	0	132	308.323	4	↓ MOL2 SDF SMILES Flexibase

13273152

Analogs

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Popular Name: 5-(diethylsulfamoyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic 5-(diethylsulfamoyl)-2-[(4,5-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)	1.56	6.6	-68.02	0	8	-1	108	383.475	7	↓ MOL2 SDF SMILES Flexibase

13273155

Analogs

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Popular Name: 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitro-benzoic 5-[(4,5-dimethyl-1,2,4-triazol-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)	1.98	8.36	-65.19	0	8	-1	117	293.284	4	↓ MOL2 SDF SMILES Flexibase

13273157

Analogs

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Popular Name: 2-[[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoyl]amino]acetic 2-[[4-[(4,5-dimethyl-1,2,4-triaz…

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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)	-0.59	6.07	-54.35	1	10	-1	146	350.336	6	↓ MOL2 SDF SMILES Flexibase

13273158

Analogs

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Popular Name: (2S)-2-[[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoyl]amino]propanoic (2S)-2-[[4-[(4,5-dimethyl-1,2,4-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.80	6.93	-54.54	1	10	-1	146	364.363	6	↓ MOL2 SDF SMILES Flexibase

13273160

Analogs

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Popular Name: (E)-3-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-phenyl]prop-2-enoic (E)-3-[4-[(4,5-dimethyl-1,2,4-tr…

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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)	1.86	8.72	-58.21	0	8	-1	117	319.322	5	↓ MOL2 SDF SMILES Flexibase

13273162

Analogs

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Popular Name: 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-sulfamoyl-benzoic 2-[(4,5-dimethyl-1,2,4-triazol-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)	0.19	1.84	-67.58	2	8	-1	131	327.367	4	↓ MOL2 SDF SMILES Flexibase

13273164

Analogs

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Popular Name: 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoic 4-[(4,5-dimethyl-1,2,4-triazol-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)	1.80	7.46	-55.9	0	8	-1	117	293.284	4	↓ MOL2 SDF SMILES Flexibase

13273165

Analogs

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Popular Name: 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-(methylsulfamoyl)benzoic 2-[(4,5-dimethyl-1,2,4-triazol-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)	0.57	3.03	-66.04	1	8	-1	117	341.394	5	↓ MOL2 SDF SMILES Flexibase

13273369

Analogs

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Popular Name: 2-[[5-(3-amino-3-oxo-propyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-5-(diethylsulfamoyl)benzoic 2-[[5-(3-amino-3-oxo-propyl)-4-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)	1.14	4.99	-67.24	2	10	-1	151	454.554	11	↓ MOL2 SDF SMILES Flexibase

13273371

Analogs

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Popular Name: 5-[[5-(3-amino-3-oxo-propyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitro-benzoic 5-[[5-(3-amino-3-oxo-propyl)-4-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)	1.55	6.76	-68.42	2	10	-1	160	364.363	8	↓ MOL2 SDF SMILES Flexibase

13273373

Analogs

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Popular Name: 2-[[4-[[5-(3-amino-3-oxo-propyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitro-benzoyl]amino]acetic 2-[[4-[[5-(3-amino-3-oxo-propyl)…

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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)	-1.01	4.47	-56.2	3	12	-1	189	421.415	10	↓ MOL2 SDF SMILES Flexibase

13273374

Analogs

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Popular Name: (2S)-2-[[4-[[5-(3-amino-3-oxo-propyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitro-benzoyl]amino]pro (2S)-2-[[4-[[5-(3-amino-3-oxo-pr…

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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	5.34	-57.45	3	12	-1	189	435.442	10	↓ MOL2 SDF SMILES Flexibase

13273375

Analogs

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Popular Name: (E)-3-[4-[[5-(3-amino-3-oxo-propyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitro-phenyl]prop-2-enoic (E)-3-[4-[[5-(3-amino-3-oxo-prop…

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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)	1.43	7.12	-61.58	2	10	-1	160	390.401	9	↓ MOL2 SDF SMILES Flexibase

13273376

Analogs

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Popular Name: 2-[[5-(3-amino-3-oxo-propyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-5-sulfamoyl-benzoic 2-[[5-(3-amino-3-oxo-propyl)-4-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)	-0.23	0.23	-66.71	4	10	-1	174	398.446	8	↓ MOL2 SDF SMILES Flexibase

13273378

Analogs

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Popular Name: 4-[[5-(3-amino-3-oxo-propyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitro-benzoic 4-[[5-(3-amino-3-oxo-propyl)-4-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)	1.37	5.87	-57.34	2	10	-1	160	364.363	8	↓ MOL2 SDF SMILES Flexibase

13273379

Analogs

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Popular Name: 2-[[5-(3-amino-3-oxo-propyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-5-(methylsulfamoyl)benzoic 2-[[5-(3-amino-3-oxo-propyl)-4-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)	0.14	1.44	-67.19	3	10	-1	160	412.473	9	↓ MOL2 SDF SMILES Flexibase

13274206

Analogs

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Popular Name: 2-[[4-(carboxymethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-5-(diethylsulfamoyl)benzoic 2-[[4-(carboxymethyl)-5-propyl-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)	1.89	8.09	-117.69	0	10	-2	148	454.53	11	↓ MOL2 SDF SMILES Flexibase

13274208

Analogs

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Popular Name: 5-[[4-(carboxymethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitro-benzoic 5-[[4-(carboxymethyl)-5-propyl-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)	2.30	9.86	-104.3	0	10	-2	157	364.339	8	↓ MOL2 SDF SMILES Flexibase

13274210

Analogs

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Popular Name: 2-[3-[4-(carboxymethylcarbamoyl)-2-nitro-phenyl]sulfanyl-5-propyl-1,2,4-triazol-4-yl]acetic 2-[3-[4-(carboxymethylcarbamoyl)…

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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)	-0.27	7.56	-95.12	1	12	-2	186	421.391	10	↓ MOL2 SDF SMILES Flexibase

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