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ZINC Item

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52880728

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-phenyl-2-(1,2,4-triazol-4-yl)propanoic (2R)-2-phenyl-2-(1,2,4-triazol-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)	0.73	8.77	-44.01	0	5	-1	71	216.22	3	↓ MOL2 SDF SMILES Flexibase

52880729

Analogs

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Popular Name: (2S)-2-phenyl-2-(1,2,4-triazol-4-yl)propanoic (2S)-2-phenyl-2-(1,2,4-triazol-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)	0.73	8.75	-44.11	0	5	-1	71	216.22	3	↓ MOL2 SDF SMILES Flexibase

52899494

Analogs

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Popular Name: 2-[4-(1,2,4-triazol-4-ylmethyl)phenyl]ethanamine 2-[4-(1,2,4-triazol-4-ylmethyl)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)	0.04	7.29	-54.07	3	4	1	58	203.269	4	↓ MOL2 SDF SMILES Flexibase

13277658

Analogs

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Popular Name: 2-[4-benzyl-5-(2-oxo-2-ureido-ethyl)sulfanyl-1,2,4-triazol-3-yl]acetic 2-[4-benzyl-5-(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)	-0.11	4.83	-60.71	3	9	-1	143	348.364	7	↓ MOL2 SDF SMILES Flexibase

13277660

Analogs

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Popular Name: 2-[4-benzyl-5-[2-(methylcarbamoylamino)-2-oxo-ethyl]sulfanyl-1,2,4-triazol-3-yl]acetic 2-[4-benzyl-5-[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)	0.26	6.24	-60.71	2	9	-1	129	362.391	7	↓ MOL2 SDF SMILES Flexibase

13277663

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-benzyl-5-[2-(ethylcarbamoylamino)-2-oxo-ethyl]sulfanyl-1,2,4-triazol-3-yl]acetic 2-[4-benzyl-5-[2-(ethylcarbamoyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.64	7.08	-60.06	2	9	-1	129	376.418	8	↓ MOL2 SDF SMILES Flexibase

13277664

Analogs

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Popular Name: 2-[4-benzyl-5-[(1R)-1-methyl-2-(methylcarbamoylamino)-2-oxo-ethyl]sulfanyl-1,2,4-triazol-3-yl]acetic 2-[4-benzyl-5-[(1R)-1-methyl-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)	0.62	6.94	-59.58	2	9	-1	129	376.418	7	↓ MOL2 SDF SMILES Flexibase

13277665

Analogs

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Popular Name: 2-[4-benzyl-5-[(1S)-1-methyl-2-(methylcarbamoylamino)-2-oxo-ethyl]sulfanyl-1,2,4-triazol-3-yl]acetic 2-[4-benzyl-5-[(1S)-1-methyl-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)	0.62	6.95	-60.38	2	9	-1	129	376.418	7	↓ MOL2 SDF SMILES Flexibase

13277668

Analogs

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Popular Name: 2-[4-benzyl-5-[2-[[(1R)-1,2-dimethylpropyl]amino]-2-oxo-ethyl]sulfanyl-1,2,4-triazol-3-yl]acetic 2-[4-benzyl-5-[2-[[(1R)-1,2-dime…

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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)	2.06	10.18	-52.24	1	7	-1	100	375.474	9	↓ MOL2 SDF SMILES Flexibase

13277669

Analogs

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Popular Name: 2-[4-benzyl-5-[2-[[(1S)-1,2-dimethylpropyl]amino]-2-oxo-ethyl]sulfanyl-1,2,4-triazol-3-yl]acetic 2-[4-benzyl-5-[2-[[(1S)-1,2-dime…

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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)	2.06	9.9	-52.01	1	7	-1	100	375.474	9	↓ MOL2 SDF SMILES Flexibase

13277672

Analogs

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Popular Name: 2-[4-benzyl-5-[(1R)-1-methyl-2-oxo-2-ureido-ethyl]sulfanyl-1,2,4-triazol-3-yl]acetic 2-[4-benzyl-5-[(1R)-1-methyl-2-o…

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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)	0.25	5.53	-59.55	3	9	-1	143	362.391	7	↓ MOL2 SDF SMILES Flexibase

13277673

Analogs

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Popular Name: 2-[4-benzyl-5-[(1S)-1-methyl-2-oxo-2-ureido-ethyl]sulfanyl-1,2,4-triazol-3-yl]acetic 2-[4-benzyl-5-[(1S)-1-methyl-2-o…

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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)	0.25	5.55	-60.37	3	9	-1	143	362.391	7	↓ MOL2 SDF SMILES Flexibase

13277674

Analogs

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Popular Name: 2-[4-benzyl-5-[2-(isopropylamino)-2-oxo-ethyl]sulfanyl-1,2,4-triazol-3-yl]acetic 2-[4-benzyl-5-[2-(isopropylamino…

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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	7.69	-52.94	1	7	-1	100	347.42	8	↓ MOL2 SDF SMILES Flexibase

13277675

Analogs

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Popular Name: 2-[4-benzyl-5-[2-(2-methoxyethylamino)-2-oxo-ethyl]sulfanyl-1,2,4-triazol-3-yl]acetic 2-[4-benzyl-5-[2-(2-methoxyethyl…

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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	5.96	-53.6	1	8	-1	109	363.419	10	↓ MOL2 SDF SMILES Flexibase

13277676

Analogs

12909166

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Popular Name: 2-[4-benzyl-5-[2-oxo-2-(sec-butylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetic 2-[4-benzyl-5-[2-oxo-2-(sec-buty…

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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)	1.82	8.76	-53.13	1	7	-1	100	361.447	9	↓ MOL2 SDF SMILES Flexibase

13277677

Analogs

12909166

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Popular Name: 2-[4-benzyl-5-[2-oxo-2-(sec-butylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetic 2-[4-benzyl-5-[2-oxo-2-(sec-buty…

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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)	1.82	8.76	-53.09	1	7	-1	100	361.447	9	↓ MOL2 SDF SMILES Flexibase

13277679

Analogs

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Popular Name: 2-[4-benzyl-5-(2-butylamino-2-oxo-ethyl)sulfanyl-1,2,4-triazol-3-yl]acetic 2-[4-benzyl-5-(2-butylamino-2-ox…

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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)	2.05	8.42	-52.53	1	7	-1	100	361.447	10	↓ MOL2 SDF SMILES Flexibase

13277680

Analogs

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Popular Name: 2-[4-benzyl-5-[2-(3-methoxypropylamino)-2-oxo-ethyl]sulfanyl-1,2,4-triazol-3-yl]acetic 2-[4-benzyl-5-[2-(3-methoxypropy…

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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)	0.86	6.71	-53.69	1	8	-1	109	377.446	11	↓ MOL2 SDF SMILES Flexibase

13277681

Analogs

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Popular Name: 2-[5-[2-(allylamino)-2-oxo-ethyl]sulfanyl-4-benzyl-1,2,4-triazol-3-yl]acetic 2-[5-[2-(allylamino)-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)	1.25	7.44	-52.55	1	7	-1	100	345.404	9	↓ MOL2 SDF SMILES Flexibase

13277686

Analogs

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Popular Name: 2-[4-benzyl-5-[2-(isobutylamino)-2-oxo-ethyl]sulfanyl-1,2,4-triazol-3-yl]acetic 2-[4-benzyl-5-[2-(isobutylamino)…

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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)	1.73	8.39	-52.42	1	7	-1	100	361.447	9	↓ MOL2 SDF SMILES Flexibase

13277687

Analogs

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Popular Name: 2-[4-benzyl-5-[2-[[(1R)-2-methoxy-1-methyl-ethyl]amino]-2-oxo-ethyl]sulfanyl-1,2,4-triazol-3-yl]acet 2-[4-benzyl-5-[2-[[(1R)-2-methox…

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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)	0.92	7.01	-52.94	1	8	-1	109	377.446	10	↓ MOL2 SDF SMILES Flexibase

13277688

Analogs

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Popular Name: 2-[4-benzyl-5-[2-[[(1S)-2-methoxy-1-methyl-ethyl]amino]-2-oxo-ethyl]sulfanyl-1,2,4-triazol-3-yl]acet 2-[4-benzyl-5-[2-[[(1S)-2-methox…

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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)	0.92	7.01	-53.27	1	8	-1	109	377.446	10	↓ MOL2 SDF SMILES Flexibase

13277700

Analogs

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Popular Name: 2-[4-benzyl-5-[2-(3-isopropoxypropylamino)-2-oxo-ethyl]sulfanyl-1,2,4-triazol-3-yl]acetic 2-[4-benzyl-5-[2-(3-isopropoxypr…

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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)	1.60	8.42	-53.52	1	8	-1	109	405.5	12	↓ MOL2 SDF SMILES Flexibase

13277706

Analogs

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Popular Name: 2-[4-benzyl-5-[(1R)-2-(2-methoxyethylamino)-1-methyl-2-oxo-ethyl]sulfanyl-1,2,4-triazol-3-yl]acetic 2-[4-benzyl-5-[(1R)-2-(2-methoxy…

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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)	0.96	6.65	-53.33	1	8	-1	109	377.446	10	↓ MOL2 SDF SMILES Flexibase

13277707

Analogs

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Popular Name: 2-[4-benzyl-5-[(1S)-2-(2-methoxyethylamino)-1-methyl-2-oxo-ethyl]sulfanyl-1,2,4-triazol-3-yl]acetic 2-[4-benzyl-5-[(1S)-2-(2-methoxy…

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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)	0.96	6.65	-53.52	1	8	-1	109	377.446	10	↓ MOL2 SDF SMILES Flexibase

13277712

Analogs

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Popular Name: 2-[5-[(1R)-2-(allylamino)-1-methyl-2-oxo-ethyl]sulfanyl-4-benzyl-1,2,4-triazol-3-yl]acetic 2-[5-[(1R)-2-(allylamino)-1-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)	1.62	8.13	-51.94	1	7	-1	100	359.431	9	↓ MOL2 SDF SMILES Flexibase

13277713

Analogs

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Popular Name: 2-[5-[(1S)-2-(allylamino)-1-methyl-2-oxo-ethyl]sulfanyl-4-benzyl-1,2,4-triazol-3-yl]acetic 2-[5-[(1S)-2-(allylamino)-1-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)	1.62	8.13	-52.35	1	7	-1	100	359.431	9	↓ MOL2 SDF SMILES Flexibase

13277714

Analogs

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Popular Name: 2-[4-benzyl-5-[(1R)-2-(isobutylamino)-1-methyl-2-oxo-ethyl]sulfanyl-1,2,4-triazol-3-yl]acetic 2-[4-benzyl-5-[(1R)-2-(isobutyla…

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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)	2.09	10.07	-52.05	1	7	-1	100	375.474	9	↓ MOL2 SDF SMILES Flexibase

13277715

Analogs

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Popular Name: 2-[4-benzyl-5-[(1S)-2-(isobutylamino)-1-methyl-2-oxo-ethyl]sulfanyl-1,2,4-triazol-3-yl]acetic 2-[4-benzyl-5-[(1S)-2-(isobutyla…

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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)	2.09	10.06	-51.47	1	7	-1	100	375.474	9	↓ MOL2 SDF SMILES Flexibase

13277716

Analogs

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Popular Name: 2-[4-benzyl-5-[(1R)-1-methyl-2-oxo-2-propylamino-ethyl]sulfanyl-1,2,4-triazol-3-yl]acetic 2-[4-benzyl-5-[(1R)-1-methyl-2-o…

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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)	1.85	8.34	-51.95	1	7	-1	100	361.447	9	↓ MOL2 SDF SMILES Flexibase

13277717

Analogs

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Popular Name: 2-[4-benzyl-5-[(1S)-1-methyl-2-oxo-2-propylamino-ethyl]sulfanyl-1,2,4-triazol-3-yl]acetic 2-[4-benzyl-5-[(1S)-1-methyl-2-o…

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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)	1.85	8.34	-52.55	1	7	-1	100	361.447	9	↓ MOL2 SDF SMILES Flexibase

57725364

Analogs

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Popular Name: (2R)-2-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-propyl-propanamide (2R)-2-[[2-[(4-benzyl-5-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)	1.48	7.64	-15.69	2	7	0	89	375.498	9	↓ MOL2 SDF SMILES Flexibase

57725369

Analogs

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Popular Name: (2S)-2-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-propyl-propanamide (2S)-2-[[2-[(4-benzyl-5-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)	1.48	7.63	-15.72	2	7	0	89	375.498	9	↓ MOL2 SDF SMILES Flexibase

57927898

Analogs

6560193
6560482

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1,3,3-tetramethylbutyl)acetamide 2-[(4-benzyl-5-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)	3.95	11.89	-12.04	1	5	0	60	374.554	8	↓ MOL2 SDF SMILES Flexibase

61324448

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)	2.64	10.55	-16.56	1	7	0	86	390.509	10	↓ MOL2 SDF SMILES Flexibase

66238564

Analogs

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Popular Name: (2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pentanedinitrile (2S)-2-[(4-benzyl-5-methyl-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)	1.94	11.32	-20.86	0	5	0	78	311.414	7	↓ MOL2 SDF SMILES Flexibase

66238565

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pentanedinitrile (2R)-2-[(4-benzyl-5-methyl-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)	1.94	11.32	-21.22	0	5	0	78	311.414	7	↓ MOL2 SDF SMILES Flexibase

63001983

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-phenyl-2-(1,2,4-triazol-4-yl)ethanol (2S)-2-phenyl-2-(1,2,4-triazol-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)	0.41	5.01	-11.31	1	4	0	51	189.218	3	↓ MOL2 SDF SMILES Flexibase

63001984

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-phenyl-2-(1,2,4-triazol-4-yl)ethanol (2R)-2-phenyl-2-(1,2,4-triazol-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)	0.41	5.04	-10.63	1	4	0	51	189.218	3	↓ MOL2 SDF SMILES Flexibase

65548326

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-propanamide 3-[(4-benzyl-5-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)	1.81	8.33	-18.48	1	5	0	60	304.419	7	↓ MOL2 SDF SMILES Flexibase

49509905

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1S)-1-(4-fluorophenyl)ethyl]-1,2,4-triazole-3-thiol 4-[(1S)-1-(4-fluorophenyl)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)	2.30	8.1	-43.34	0	3	-1	31	222.268	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.57	7.87	-13.35	1	3	0	34	223.276	2	↓ MOL2 SDF SMILES Flexibase

49509907

Analogs

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Popular Name: 4-[(1R)-1-(4-fluorophenyl)ethyl]-1,2,4-triazole-3-thiol 4-[(1R)-1-(4-fluorophenyl)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)	2.30	8.1	-43.36	0	3	-1	31	222.268	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.57	7.88	-13.37	1	3	0	34	223.276	2	↓ MOL2 SDF SMILES Flexibase

49509917

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1S)-1-(4-fluorophenyl)ethyl]-5-propyl-1,2,4-triazole-3-thiol 4-[(1S)-1-(4-fluorophenyl)ethyl]…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.46	8.98	-43.82	0	3	-1	31	264.349	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	9.49	-11.25	1	3	0	34	265.357	4	↓ MOL2 SDF SMILES Flexibase

49509919

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1R)-1-(4-fluorophenyl)ethyl]-5-propyl-1,2,4-triazole-3-thiol 4-[(1R)-1-(4-fluorophenyl)ethyl]…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.46	8.99	-43.91	0	3	-1	31	264.349	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	9.21	-12.94	1	3	0	34	265.357	4	↓ MOL2 SDF SMILES Flexibase

49510033

Analogs

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Popular Name: 4-[(1S)-1-(2-chlorophenyl)ethyl]-1,2,4-triazole-3-thiol 4-[(1S)-1-(2-chlorophenyl)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)	2.76	8.45	-46.97	0	3	-1	31	238.723	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.03	8.64	-14.35	1	3	0	34	239.731	2	↓ MOL2 SDF SMILES Flexibase

49510035

Analogs

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Popular Name: 4-[(1R)-1-(2-chlorophenyl)ethyl]-1,2,4-triazole-3-thiol 4-[(1R)-1-(2-chlorophenyl)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)	2.76	8.46	-47.01	0	3	-1	31	238.723	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.03	8.65	-14.31	1	3	0	34	239.731	2	↓ MOL2 SDF SMILES Flexibase

49510045

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1S)-1-(2-chlorophenyl)ethyl]-5-propyl-1,2,4-triazole-3-thiol 4-[(1S)-1-(2-chlorophenyl)ethyl]…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.92	9.25	-41.14	0	3	-1	31	280.804	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.20	9.68	-8.13	1	3	0	34	281.812	4	↓ MOL2 SDF SMILES Flexibase

49510047

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1R)-1-(2-chlorophenyl)ethyl]-5-propyl-1,2,4-triazole-3-thiol 4-[(1R)-1-(2-chlorophenyl)ethyl]…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.92	9.65	-44.67	0	3	-1	31	280.804	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.20	9.67	-8.08	1	3	0	34	281.812	4	↓ MOL2 SDF SMILES Flexibase

49510089

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-[(1S)-1-(4-fluorophenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(1S)-1-(4-fluorophenyl)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)	1.75	9.41	-46.71	0	5	-1	71	280.304	5	↓ MOL2 SDF SMILES Flexibase

49510091

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-[(1R)-1-(4-fluorophenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(1R)-1-(4-fluorophenyl)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)	1.75	9.41	-46.75	0	5	-1	71	280.304	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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