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748254

Analogs

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Popular Name: N-[(1S)-1-[5-[(2-methylbenzyl)thio]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]propionamide N-[(1S)-1-[5-[(2-methylbenzyl)th…

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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)	4.03	12.78	-11.02	1	8	0	106	425.514	8	↓ MOL2 SDF SMILES Flexibase

748255

Analogs

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Popular Name: N-[(1R)-1-[5-[(2-methylbenzyl)thio]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]propionamide N-[(1R)-1-[5-[(2-methylbenzyl)th…

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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)	4.03	12.77	-11.54	1	8	0	106	425.514	8	↓ MOL2 SDF SMILES Flexibase

748258

Analogs

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Popular Name: 2,2-dimethyl-N-[(1R)-1-[5-[(2-methylbenzyl)thio]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]propiona 2,2-dimethyl-N-[(1R)-1-[5-[(2-me…

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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)	5.18	14	-10.35	1	8	0	106	453.568	8	↓ MOL2 SDF SMILES Flexibase

748259

Analogs

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Popular Name: 2,2-dimethyl-N-[(1S)-1-[5-[(2-methylbenzyl)thio]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]propiona 2,2-dimethyl-N-[(1S)-1-[5-[(2-me…

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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)	5.18	14.02	-10.96	1	8	0	106	453.568	8	↓ MOL2 SDF SMILES Flexibase

748264

Analogs

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Popular Name: 2-methyl-N-[(1R)-1-[5-[(2-methylbenzyl)thio]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]propionamide 2-methyl-N-[(1R)-1-[5-[(2-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)	4.27	13.44	-10.59	1	8	0	106	439.541	8	↓ MOL2 SDF SMILES Flexibase

748265

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[(1S)-1-[5-[(2-methylbenzyl)thio]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]propionamide 2-methyl-N-[(1S)-1-[5-[(2-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)	4.27	13.46	-11.13	1	8	0	106	439.541	8	↓ MOL2 SDF SMILES Flexibase

748270

Analogs

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Popular Name: 3,3-dimethyl-N-[(1R)-1-[5-[(2-methylbenzyl)thio]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]butyrami 3,3-dimethyl-N-[(1R)-1-[5-[(2-me…

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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	14.66	-9.79	1	8	0	106	467.595	9	↓ MOL2 SDF SMILES Flexibase

748271

Analogs

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Popular Name: 3,3-dimethyl-N-[(1S)-1-[5-[(2-methylbenzyl)thio]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]butyrami 3,3-dimethyl-N-[(1S)-1-[5-[(2-me…

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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	14.68	-10.28	1	8	0	106	467.595	9	↓ MOL2 SDF SMILES Flexibase

748288

Analogs

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Popular Name: N-[(1S)-1-[5-(m-anisylthio)-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]propionamide N-[(1S)-1-[5-(m-anisylthio)-4-(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)	3.66	11.55	-12.37	1	9	0	115	441.513	9	↓ MOL2 SDF SMILES Flexibase

748289

Analogs

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Popular Name: N-[(1R)-1-[5-(m-anisylthio)-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]propionamide N-[(1R)-1-[5-(m-anisylthio)-4-(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)	3.66	11.54	-12.94	1	9	0	115	441.513	9	↓ MOL2 SDF SMILES Flexibase

748290

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[5-(m-anisylthio)-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]butyramide N-[(1S)-1-[5-(m-anisylthio)-4-(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)	4.22	12.29	-13.27	1	9	0	115	455.54	10	↓ MOL2 SDF SMILES Flexibase

748291

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[5-(m-anisylthio)-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]butyramide N-[(1R)-1-[5-(m-anisylthio)-4-(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)	4.22	12.27	-12.69	1	9	0	115	455.54	10	↓ MOL2 SDF SMILES Flexibase

748293

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[5-(m-anisylthio)-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2,2-dimethyl-propionamide N-[(1R)-1-[5-(m-anisylthio)-4-(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)	4.82	12.76	-12.19	1	9	0	115	469.567	9	↓ MOL2 SDF SMILES Flexibase

748304

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[5-(m-anisylthio)-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-methyl-propionamide N-[(1S)-1-[5-(m-anisylthio)-4-(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)	3.90	12.21	-11.92	1	9	0	115	455.54	9	↓ MOL2 SDF SMILES Flexibase

748305

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[5-(m-anisylthio)-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-methyl-propionamide N-[(1R)-1-[5-(m-anisylthio)-4-(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)	3.90	12.22	-12.51	1	9	0	115	455.54	9	↓ MOL2 SDF SMILES Flexibase

748312

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[5-(m-anisylthio)-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-3,3-dimethyl-butyramide N-[(1S)-1-[5-(m-anisylthio)-4-(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)	4.76	13.41	-12.12	1	9	0	115	483.594	10	↓ MOL2 SDF SMILES Flexibase

748313

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[5-(m-anisylthio)-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-3,3-dimethyl-butyramide N-[(1R)-1-[5-(m-anisylthio)-4-(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)	4.76	13.39	-11.61	1	9	0	115	483.594	10	↓ MOL2 SDF SMILES Flexibase

748334

Analogs

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Popular Name: N-[(1R)-1-[4-(5-chloro-2-methyl-phenyl)-5-[(2-methylbenzyl)thio]-1,2,4-triazol-3-yl]ethyl]-2-methyl- N-[(1R)-1-[4-(5-chloro-2-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)	5.79	14.1	-9.47	1	5	0	60	443.016	7	↓ MOL2 SDF SMILES Flexibase

748335

Analogs

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Popular Name: N-[(1S)-1-[4-(5-chloro-2-methyl-phenyl)-5-[(2-methylbenzyl)thio]-1,2,4-triazol-3-yl]ethyl]-2-methyl- N-[(1S)-1-[4-(5-chloro-2-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)	5.79	14.04	-10	1	5	0	60	443.016	7	↓ MOL2 SDF SMILES Flexibase

748336

Analogs

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Popular Name: N-[(1R)-1-[4-(5-chloro-2-methyl-phenyl)-5-[(2-methylbenzyl)thio]-1,2,4-triazol-3-yl]ethyl]acetamide N-[(1R)-1-[4-(5-chloro-2-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)	4.71	1.02	-10.53	1	5	0	59	414.962	6	↓ MOL2 SDF SMILES Flexibase

748337

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[4-(5-chloro-2-methyl-phenyl)-5-[(2-methylbenzyl)thio]-1,2,4-triazol-3-yl]ethyl]acetamide N-[(1S)-1-[4-(5-chloro-2-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)	4.71	1.03	-10.71	1	5	0	59	414.962	6	↓ MOL2 SDF SMILES Flexibase

748340

Analogs

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Popular Name: 3-[(1R)-1-[4-(5-chloro-2-methyl-phenyl)-5-[(2-methylbenzyl)thio]-1,2,4-triazol-3-yl]ethyl]-1,1-dimet 3-[(1R)-1-[4-(5-chloro-2-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)	5.41	13.51	-10.75	1	6	0	63	444.004	6	↓ MOL2 SDF SMILES Flexibase

748341

Analogs

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Popular Name: 3-[(1S)-1-[4-(5-chloro-2-methyl-phenyl)-5-[(2-methylbenzyl)thio]-1,2,4-triazol-3-yl]ethyl]-1,1-dimet 3-[(1S)-1-[4-(5-chloro-2-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)	5.41	13.44	-11.53	1	6	0	63	444.004	6	↓ MOL2 SDF SMILES Flexibase

748342

Analogs

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Popular Name: N-[(1R)-1-[4-(5-chloro-2-methyl-phenyl)-5-[(2-methylbenzyl)thio]-1,2,4-triazol-3-yl]ethyl]-2-methoxy N-[(1R)-1-[4-(5-chloro-2-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)	4.65	12.8	-12.2	1	6	0	69	444.988	8	↓ MOL2 SDF SMILES Flexibase

748343

Analogs

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Popular Name: N-[(1S)-1-[4-(5-chloro-2-methyl-phenyl)-5-[(2-methylbenzyl)thio]-1,2,4-triazol-3-yl]ethyl]-2-methoxy N-[(1S)-1-[4-(5-chloro-2-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)	4.65	12.73	-12.85	1	6	0	69	444.988	8	↓ MOL2 SDF SMILES Flexibase

748344

Analogs

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Popular Name: N-[(1S)-1-[4-(5-chloro-2-methyl-phenyl)-5-(m-anisylthio)-1,2,4-triazol-3-yl]ethyl]propionamide N-[(1S)-1-[4-(5-chloro-2-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)	5.18	12.15	-12.45	1	6	0	69	444.988	8	↓ MOL2 SDF SMILES Flexibase

748345

Analogs

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Popular Name: N-[(1R)-1-[4-(5-chloro-2-methyl-phenyl)-5-(m-anisylthio)-1,2,4-triazol-3-yl]ethyl]propionamide N-[(1R)-1-[4-(5-chloro-2-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)	5.18	12.27	-11.87	1	6	0	69	444.988	8	↓ MOL2 SDF SMILES Flexibase

748346

Analogs

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Popular Name: N-[(1S)-1-[4-(5-chloro-2-methyl-phenyl)-5-(m-anisylthio)-1,2,4-triazol-3-yl]ethyl]butyramide N-[(1S)-1-[4-(5-chloro-2-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)	5.74	12.99	-11.22	1	6	0	69	459.015	9	↓ MOL2 SDF SMILES Flexibase

748347

Analogs

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Popular Name: N-[(1R)-1-[4-(5-chloro-2-methyl-phenyl)-5-(m-anisylthio)-1,2,4-triazol-3-yl]ethyl]butyramide N-[(1R)-1-[4-(5-chloro-2-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)	5.74	12.89	-11.88	1	6	0	69	459.015	9	↓ MOL2 SDF SMILES Flexibase

748350

Analogs

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Popular Name: N-[(1R)-1-[4-(5-chloro-2-methyl-phenyl)-5-(m-anisylthio)-1,2,4-triazol-3-yl]ethyl]-2-methyl-propiona N-[(1R)-1-[4-(5-chloro-2-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)	5.42	12.88	-10.71	1	6	0	69	459.015	8	↓ MOL2 SDF SMILES Flexibase

748351

Analogs

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Popular Name: N-[(1S)-1-[4-(5-chloro-2-methyl-phenyl)-5-(m-anisylthio)-1,2,4-triazol-3-yl]ethyl]-2-methyl-propiona N-[(1S)-1-[4-(5-chloro-2-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)	5.42	12.81	-11.23	1	6	0	69	459.015	8	↓ MOL2 SDF SMILES Flexibase

748362

Analogs

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Popular Name: N-[(1R)-1-[4-(5-chloro-2-methyl-phenyl)-5-(m-anisylthio)-1,2,4-triazol-3-yl]ethyl]-2-methoxy-acetami N-[(1R)-1-[4-(5-chloro-2-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)	4.29	11.57	-13.43	1	7	0	78	460.987	9	↓ MOL2 SDF SMILES Flexibase

748363

Analogs

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Popular Name: N-[(1S)-1-[4-(5-chloro-2-methyl-phenyl)-5-(m-anisylthio)-1,2,4-triazol-3-yl]ethyl]-2-methoxy-acetami N-[(1S)-1-[4-(5-chloro-2-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)	4.29	11.51	-14.05	1	7	0	78	460.987	9	↓ MOL2 SDF SMILES Flexibase

748364

Analogs

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Popular Name: (2R)-2-chloro-N-[(1R)-1-[4-(5-chloro-2-methyl-phenyl)-5-(m-anisylthio)-1,2,4-triazol-3-yl]ethyl]prop (2R)-2-chloro-N-[(1R)-1-[4-(5-ch…

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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	12.69	-10.93	1	6	0	69	479.433	8	↓ MOL2 SDF SMILES Flexibase

748365

Analogs

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Popular Name: (2R)-2-chloro-N-[(1S)-1-[4-(5-chloro-2-methyl-phenyl)-5-(m-anisylthio)-1,2,4-triazol-3-yl]ethyl]prop (2R)-2-chloro-N-[(1S)-1-[4-(5-ch…

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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	12.62	-11.7	1	6	0	69	479.433	8	↓ MOL2 SDF SMILES Flexibase

748366

Analogs

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Popular Name: (2S)-2-chloro-N-[(1R)-1-[4-(5-chloro-2-methyl-phenyl)-5-(m-anisylthio)-1,2,4-triazol-3-yl]ethyl]prop (2S)-2-chloro-N-[(1R)-1-[4-(5-ch…

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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	12.69	-10.77	1	6	0	69	479.433	8	↓ MOL2 SDF SMILES Flexibase

748367

Analogs

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Popular Name: (2S)-2-chloro-N-[(1S)-1-[4-(5-chloro-2-methyl-phenyl)-5-(m-anisylthio)-1,2,4-triazol-3-yl]ethyl]prop (2S)-2-chloro-N-[(1S)-1-[4-(5-ch…

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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	12.62	-11.16	1	6	0	69	479.433	8	↓ MOL2 SDF SMILES Flexibase

748401

Analogs

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Popular Name: N-[[5-[(2-methylbenzyl)thio]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]propionamide N-[[5-[(2-methylbenzyl)thio]-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)	3.47	0.69	-13.26	1	8	0	105	411.487	8	↓ MOL2 SDF SMILES Flexibase

748402

Analogs

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Popular Name: N-[[5-[(2-methylbenzyl)thio]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]butyramide N-[[5-[(2-methylbenzyl)thio]-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)	4.03	12.9	-14.19	1	8	0	106	425.514	9	↓ MOL2 SDF SMILES Flexibase

748403

Analogs

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Popular Name: 2,2-dimethyl-N-[[5-[(2-methylbenzyl)thio]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]propionamide 2,2-dimethyl-N-[[5-[(2-methylben…

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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)	4.62	13.4	-13.56	1	8	0	106	439.541	8	↓ MOL2 SDF SMILES Flexibase

748410

Analogs

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Popular Name: N-[[5-[(2-methylbenzyl)thio]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]acetamide N-[[5-[(2-methylbenzyl)thio]-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)	2.63	0.62	-13.52	1	8	0	105	397.46	7	↓ MOL2 SDF SMILES Flexibase

748414

Analogs

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Popular Name: 3,3-dimethyl-N-[[5-[(2-methylbenzyl)thio]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]butyramide 3,3-dimethyl-N-[[5-[(2-methylben…

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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)	4.56	14.01	-13.06	1	8	0	106	453.568	9	↓ MOL2 SDF SMILES Flexibase

748426

Analogs

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Popular Name: 3-methyl-N-[[5-[(2-methylbenzyl)thio]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]butyramide 3-methyl-N-[[5-[(2-methylbenzyl)…

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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)	4.24	13.49	-13.78	1	8	0	106	439.541	9	↓ MOL2 SDF SMILES Flexibase

748434

Analogs

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Popular Name: (2R)-2-chloro-N-[[5-[(2-methylbenzyl)thio]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]propionamide (2R)-2-chloro-N-[[5-[(2-methylbe…

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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)	3.56	12.64	-13.84	1	8	0	106	445.932	8	↓ MOL2 SDF SMILES Flexibase

748435

Analogs

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Popular Name: (2S)-2-chloro-N-[[5-[(2-methylbenzyl)thio]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]propionamide (2S)-2-chloro-N-[[5-[(2-methylbe…

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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)	3.56	12.64	-12.64	1	8	0	106	445.932	8	↓ MOL2 SDF SMILES Flexibase

748438

Analogs

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Popular Name: N-[[5-(m-anisylthio)-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]propionamide N-[[5-(m-anisylthio)-4-(4-nitrop…

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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	10.78	-15.06	1	9	0	115	427.486	9	↓ MOL2 SDF SMILES Flexibase

748439

Analogs

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Popular Name: N-[[5-(m-anisylthio)-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]butyramide N-[[5-(m-anisylthio)-4-(4-nitrop…

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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)	3.66	11.55	-14.86	1	9	0	115	441.513	10	↓ MOL2 SDF SMILES Flexibase

748440

Analogs

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Popular Name: N-[[5-(m-anisylthio)-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyl-propionamide N-[[5-(m-anisylthio)-4-(4-nitrop…

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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)	4.26	12.05	-14.33	1	9	0	115	455.54	9	↓ MOL2 SDF SMILES Flexibase

748445

Analogs

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Popular Name: N-[[5-(m-anisylthio)-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-methyl-propionamide N-[[5-(m-anisylthio)-4-(4-nitrop…

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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)	3.35	11.48	-14.51	1	9	0	115	441.513	9	↓ MOL2 SDF SMILES Flexibase

748447

Analogs

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Popular Name: N-[[5-(m-anisylthio)-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]acetamide N-[[5-(m-anisylthio)-4-(4-nitrop…

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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)	2.26	0.37	-14.38	1	9	0	114	413.459	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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filter.purchasability = annotated
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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 = 798 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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