ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

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ZINC Item

Suppliers, Protomers, & Similar Substances

803

Analogs

364354

Draw Identity 99% 90% 80% 70%

Popular Name: Triadimefon Triadimefon

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP3A4-3-E	Cytochrome P450 3A4 (cluster #3 Of 4), Eukaryotic	Eukaryotes	9290	0.35	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CP3A4_HUMAN	P08684	Cytochrome P450 3A4, Human	9289.66387	0.35	ADME/T ≤ 10μM

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)	2.67	8.83	-7.67	0	5	0	57	293.754	5	↓ MOL2 SDF SMILES Flexibase

842

Analogs

14864
11592754
11592755

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Popular Name: 2-(2,4-Difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol 2-(2,4-Difluorophenyl)-3-(5-fluo…

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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)	1.49	1.25	-7.05	1	6	0	76	349.316	5	↓ MOL2 SDF SMILES Flexibase

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

748260

Analogs

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Popular Name: N-[(1R)-1-[5-[(2-methylbenzyl)thio]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide 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)	4.86	15.09	-11.43	1	8	0	106	473.558	8	↓ MOL2 SDF SMILES Flexibase

748261

Analogs

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Popular Name: N-[(1S)-1-[5-[(2-methylbenzyl)thio]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide 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)	4.86	15.11	-12.11	1	8	0	106	473.558	8	↓ MOL2 SDF SMILES Flexibase

748262

Analogs

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

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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)	4.92	1.53	-12.74	1	9	0	114	503.584	9	↓ MOL2 SDF SMILES Flexibase

748263

Analogs

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

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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)	4.92	14.42	-12.58	1	9	0	115	503.584	9	↓ 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

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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

748268

Analogs

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Popular Name: N-[(1R)-1-[5-[(2-methylbenzyl)thio]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]cyclopropanecarboxami 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)	4.02	0.88	-10.75	1	8	0	105	437.525	8	↓ MOL2 SDF SMILES Flexibase

748269

Analogs

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Popular Name: N-[(1S)-1-[5-[(2-methylbenzyl)thio]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]cyclopropanecarboxami 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)	4.02	13.65	-11.9	1	8	0	106	437.525	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

748272

Analogs

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Popular Name: N-[(1R)-1-[5-[(2-methylbenzyl)thio]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-phenoxy-acetamide 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)	4.83	15.68	-15.41	1	9	0	115	503.584	10	↓ MOL2 SDF SMILES Flexibase

748273

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[5-[(2-methylbenzyl)thio]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-phenoxy-acetamide 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)	4.83	15.7	-16	1	9	0	115	503.584	10	↓ MOL2 SDF SMILES Flexibase

748276

Analogs

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Popular Name: N-[(1R)-1-[5-[(2-methylbenzyl)thio]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]cyclopentanecarboxami 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)	4.93	14.71	-11.61	1	8	0	106	465.579	8	↓ MOL2 SDF SMILES Flexibase

748277

Analogs

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Popular Name: N-[(1S)-1-[5-[(2-methylbenzyl)thio]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]cyclopentanecarboxami 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)	4.93	14.71	-11.46	1	8	0	106	465.579	8	↓ MOL2 SDF SMILES Flexibase

748278

Analogs

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Popular Name: N-[(1R)-1-[5-[(2-methylbenzyl)thio]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-piperonylamide 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)	4.75	0.67	-14.43	1	10	0	124	517.567	8	↓ MOL2 SDF SMILES Flexibase

748279

Analogs

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Popular Name: N-[(1S)-1-[5-[(2-methylbenzyl)thio]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-piperonylamide 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)	4.75	13.79	-14.36	1	10	0	124	517.567	8	↓ MOL2 SDF SMILES Flexibase

748280

Analogs

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Popular Name: N-[(1R)-1-[5-[(2-methylbenzyl)thio]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]cyclobutanecarboxamid 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)	4.19	14.05	-10.49	1	8	0	106	451.552	8	↓ MOL2 SDF SMILES Flexibase

748281

Analogs

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Popular Name: N-[(1S)-1-[5-[(2-methylbenzyl)thio]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]cyclobutanecarboxamid 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)	4.19	14.07	-11.07	1	8	0	106	451.552	8	↓ MOL2 SDF SMILES Flexibase

748282

Analogs

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

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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	14.45	-14.97	1	9	0	115	503.584	9	↓ MOL2 SDF SMILES Flexibase

748283

Analogs

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

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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	14.44	-14.86	1	9	0	115	503.584	9	↓ MOL2 SDF SMILES Flexibase

748284

Analogs

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

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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)	4.73	16.14	-15.11	1	9	0	115	517.611	11	↓ MOL2 SDF SMILES Flexibase

748285

Analogs

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

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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)	4.73	16.16	-15.6	1	9	0	115	517.611	11	↓ 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

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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

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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

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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

748294

Analogs

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Popular Name: N-[(1S)-1-[5-(m-anisylthio)-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide 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)	4.49	13.86	-12.78	1	9	0	115	489.557	9	↓ MOL2 SDF SMILES Flexibase

748295

Analogs

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Popular Name: N-[(1R)-1-[5-(m-anisylthio)-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide 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)	4.49	13.86	-13.49	1	9	0	115	489.557	9	↓ MOL2 SDF SMILES Flexibase

748296

Analogs

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Popular Name: 4-fluoro-N-[(1S)-1-[5-(m-anisylthio)-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide 4-fluoro-N-[(1S)-1-[5-(m-anisylt…

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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	13.93	-12.34	1	9	0	115	507.547	9	↓ MOL2 SDF SMILES Flexibase

748297

Analogs

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Popular Name: 4-fluoro-N-[(1R)-1-[5-(m-anisylthio)-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide 4-fluoro-N-[(1R)-1-[5-(m-anisylt…

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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	13.93	-13	1	9	0	115	507.547	9	↓ MOL2 SDF SMILES Flexibase

748298

Analogs

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Popular Name: N-[(1S)-1-[5-(m-anisylthio)-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-4-methoxy-benzamide 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)	4.55	13.17	-14.78	1	10	0	124	519.583	10	↓ MOL2 SDF SMILES Flexibase

748299

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]-4-methoxy-benzamide 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)	4.55	13.14	-14.13	1	10	0	124	519.583	10	↓ MOL2 SDF SMILES Flexibase

748304

Analogs

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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

748306

Analogs

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Popular Name: N-[(1S)-1-[5-(m-anisylthio)-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-4-methyl-benzamide 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)	4.94	14.54	-12.61	1	9	0	115	503.584	9	↓ MOL2 SDF SMILES Flexibase

748307

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]-4-methyl-benzamide 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)	4.94	14.54	-13.37	1	9	0	115	503.584	9	↓ MOL2 SDF SMILES Flexibase

748308

Analogs

35707735
35707736
35707737
35707738

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Popular Name: N-[(1S)-1-[5-(m-anisylthio)-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]cyclohexanecarboxamide 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)	5.07	14.11	-11.43	1	9	0	115	495.605	9	↓ MOL2 SDF SMILES Flexibase

748309

Analogs

35707735
35707736
35707737
35707738

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[5-(m-anisylthio)-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]cyclohexanecarboxamide 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)	5.07	14.11	-12.05	1	9	0	115	495.605	9	↓ MOL2 SDF SMILES Flexibase

748310

Analogs

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Popular Name: 3-cyclopentyl-N-[(1S)-1-[5-(m-anisylthio)-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]propionamide 3-cyclopentyl-N-[(1S)-1-[5-(m-an…

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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)	5.11	14.92	-13.15	1	9	0	115	509.632	11	↓ MOL2 SDF SMILES Flexibase

748311

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-cyclopentyl-N-[(1R)-1-[5-(m-anisylthio)-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]propionamide 3-cyclopentyl-N-[(1R)-1-[5-(m-an…

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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)	5.11	14.91	-12.6	1	9	0	115	509.632	11	↓ 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

748314

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-benzamide 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)	4.89	14.53	-12.15	1	9	0	115	503.584	9	↓ 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

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<script type="text/javascript">
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