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ZINC Item

Suppliers, Protomers, & Similar Substances

44017775

Analogs

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Popular Name: 4-(3-chlorophenyl)-N-[3-(trifluoromethoxy)phenyl]piperazine-1-carboxamide 4-(3-chlorophenyl)-N-[3-(trifluo…

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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)	4.88	8.74	-9.14	1	5	0	45	399.8	4	↓ MOL2 SDF SMILES Flexibase

44018210

Analogs

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Popular Name: 4-(4-hydroxyphenyl)-N-[3-(trifluoromethoxy)phenyl]piperazine-1-carboxamide 4-(4-hydroxyphenyl)-N-[3-(triflu…

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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)	3.75	5.36	-10.25	2	6	0	65	381.354	4	↓ MOL2 SDF SMILES Flexibase

48258082

Analogs

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Popular Name: N-[2-methyl-5-(propanoylamino)phenyl]-4-(m-tolyl)piperazine-1-carboxamide N-[2-methyl-5-(propanoylamino)ph…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.14	9.61	-14.26	2	6	0	65	380.492	4	↓ MOL2 SDF SMILES Flexibase

48452016

Analogs

34977116

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Popular Name: N-(2-bromo-4-fluoro-phenyl)-4-phenyl-piperazine-1-carboxamide N-(2-bromo-4-fluoro-phenyl)-4-ph…

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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)	4.18	9.21	-6.61	1	4	0	36	378.245	2	↓ MOL2 SDF SMILES Flexibase

48452051

Analogs

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Popular Name: N-(2-bromo-4-fluoro-phenyl)-4-(3-chlorophenyl)piperazine-1-carboxamide N-(2-bromo-4-fluoro-phenyl)-4-(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)	4.83	9.72	-7.37	1	4	0	36	412.69	2	↓ MOL2 SDF SMILES Flexibase

48452906

Analogs

34977050

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Popular Name: N-(2-bromo-4-fluoro-phenyl)-4-(4-hydroxyphenyl)piperazine-1-carboxamide N-(2-bromo-4-fluoro-phenyl)-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)	3.70	6.35	-8.64	2	5	0	56	394.244	2	↓ MOL2 SDF SMILES Flexibase

35643248

Analogs

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Popular Name: 4-[2-(diethylcarbamoyl)-4-(propanoylamino)phenyl]-N-(p-tolyl)piperazine-1-carboxamide 4-[2-(diethylcarbamoyl)-4-(propa…

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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)	3.43	11.36	-18	2	8	0	85	465.598	7	↓ MOL2 SDF SMILES Flexibase

52816877

Analogs

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Popular Name: 4-(4-acetyl-2-fluoro-phenyl)-N-(2-chlorophenyl)piperazine-1-carboxamide 4-(4-acetyl-2-fluoro-phenyl)-N-(…

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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	9.9	-14.91	1	5	0	53	375.831	3	↓ MOL2 SDF SMILES Flexibase

52817043

Analogs

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Popular Name: 4-(4-acetyl-2-fluoro-phenyl)-N-(2-fluorophenyl)piperazine-1-carboxamide 4-(4-acetyl-2-fluoro-phenyl)-N-(…

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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)	3.38	9.4	-15.38	1	5	0	53	359.376	3	↓ MOL2 SDF SMILES Flexibase

62461779

Analogs

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Popular Name: N-(2-chloro-4-methoxy-phenyl)-4-(3-methoxyphenyl)piperazine-1-carboxamide N-(2-chloro-4-methoxy-phenyl)-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)	3.97	7.6	-9.83	1	6	0	54	375.856	4	↓ MOL2 SDF SMILES Flexibase

62462104

Analogs

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Popular Name: N-(2-chloro-4-methoxy-phenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide N-(2-chloro-4-methoxy-phenyl)-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	9.03	-13.98	1	8	0	91	390.827	4	↓ MOL2 SDF SMILES Flexibase

62462308

Analogs

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Popular Name: N-(2-chloro-4-methoxy-phenyl)-4-(2-hydroxyphenyl)piperazine-1-carboxamide N-(2-chloro-4-methoxy-phenyl)-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)	3.67	5.95	-8.59	2	6	0	65	361.829	3	↓ MOL2 SDF SMILES Flexibase

62462401

Analogs

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Popular Name: N-(2-chloro-4-methoxy-phenyl)-4-(4-fluorophenyl)piperazine-1-carboxamide N-(2-chloro-4-methoxy-phenyl)-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)	4.11	8.38	-9.18	1	5	0	45	363.82	3	↓ MOL2 SDF SMILES Flexibase

62462565

Analogs

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Popular Name: N-(2-chloro-4-methoxy-phenyl)-4-phenyl-piperazine-1-carboxamide N-(2-chloro-4-methoxy-phenyl)-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)	3.94	8.31	-7.91	1	5	0	45	345.83	3	↓ MOL2 SDF SMILES Flexibase

62462576

Analogs

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Popular Name: N-(2-chloro-4-methoxy-phenyl)-4-(4-hydroxyphenyl)piperazine-1-carboxamide N-(2-chloro-4-methoxy-phenyl)-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)	3.46	5.44	-9.83	2	6	0	65	361.829	3	↓ MOL2 SDF SMILES Flexibase

62462583

Analogs

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Popular Name: N-(2-chloro-4-methoxy-phenyl)-4-(2-fluorophenyl)piperazine-1-carboxamide N-(2-chloro-4-methoxy-phenyl)-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)	4.06	8.82	-7.76	1	5	0	45	363.82	3	↓ MOL2 SDF SMILES Flexibase

12537571

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)	4.24	8.76	-9.61	1	6	0	62	373.84	4	↓ MOL2 SDF SMILES Flexibase

12537901

Analogs

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Popular Name: 4-(o-tolyl)-N-phenyl-piperazine-1-carboxamide 4-(o-tolyl)-N-phenyl-piperazine-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.68	8.59	-9.09	1	4	0	36	295.386	2	↓ MOL2 SDF SMILES Flexibase

56702673

Analogs

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Popular Name: N-(4-ethoxy-3-fluoro-phenyl)-4-(2-nitrophenyl)piperazine-1-carboxamide N-(4-ethoxy-3-fluoro-phenyl)-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)	3.71	9.86	-17.89	1	8	0	91	388.399	5	↓ MOL2 SDF SMILES Flexibase

56702675

Analogs

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Popular Name: N-(4-ethoxy-3-fluoro-phenyl)-4-(3-methoxyphenyl)piperazine-1-carboxamide N-(4-ethoxy-3-fluoro-phenyl)-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)	3.84	8.03	-16.93	1	6	0	54	373.428	5	↓ MOL2 SDF SMILES Flexibase

56702698

Analogs

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Popular Name: N-(4-ethoxy-3-fluoro-phenyl)-4-phenyl-piperazine-1-carboxamide N-(4-ethoxy-3-fluoro-phenyl)-4-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)	3.80	8.73	-14.82	1	5	0	45	343.402	4	↓ MOL2 SDF SMILES Flexibase

56702701

Analogs

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Popular Name: N-(4-ethoxy-3-fluoro-phenyl)-4-(2-fluorophenyl)piperazine-1-carboxamide N-(4-ethoxy-3-fluoro-phenyl)-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)	3.92	9.21	-14.45	1	5	0	45	361.392	4	↓ MOL2 SDF SMILES Flexibase

56703231

Analogs

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Popular Name: N-(4-ethoxy-3-fluoro-phenyl)-4-(4-hydroxyphenyl)piperazine-1-carboxamide N-(4-ethoxy-3-fluoro-phenyl)-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)	3.32	5.86	-16.81	2	6	0	65	359.401	4	↓ MOL2 SDF SMILES Flexibase

56718517

Analogs

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Popular Name: N-(3,5-difluoro-4-methoxy-phenyl)-4-(4-hydroxyphenyl)piperazine-1-carboxamide N-(3,5-difluoro-4-methoxy-phenyl…

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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)	3.04	5.11	-13.55	2	6	0	65	363.364	3	↓ MOL2 SDF SMILES Flexibase

56747137

Analogs

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Popular Name: N-(2-methyl-4-propoxy-phenyl)-4-phenyl-piperazine-1-carboxamide N-(2-methyl-4-propoxy-phenyl)-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)	4.59	10.28	-10.25	1	5	0	45	353.466	5	↓ MOL2 SDF SMILES Flexibase

56747574

Analogs

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Popular Name: 4-(4-hydroxyphenyl)-N-(2-methyl-4-propoxy-phenyl)piperazine-1-carboxamide 4-(4-hydroxyphenyl)-N-(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)	4.11	7.4	-12.18	2	6	0	65	369.465	5	↓ MOL2 SDF SMILES Flexibase

56750636

Analogs

43452319

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Popular Name: N-(2-butoxyphenyl)-4-(2-hydroxyphenyl)piperazine-1-carboxamide N-(2-butoxyphenyl)-4-(2-hydroxyp…

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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)	4.46	7.96	-9.73	2	6	0	65	369.465	6	↓ MOL2 SDF SMILES Flexibase

56750642

Analogs

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Popular Name: N-(2-butoxyphenyl)-4-(4-hydroxyphenyl)piperazine-1-carboxamide N-(2-butoxyphenyl)-4-(4-hydroxyp…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.25	7.45	-10.62	2	6	0	65	369.465	6	↓ MOL2 SDF SMILES Flexibase

56758370

Analogs

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Popular Name: 4-(4-hydroxyphenyl)-N-[4-[(1R)-1-methylpropoxy]phenyl]piperazine-1-carboxamide 4-(4-hydroxyphenyl)-N-[4-[(1R)-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)	4.10	7.19	-12.66	2	6	0	65	369.465	5	↓ MOL2 SDF SMILES Flexibase

56758371

Analogs

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Popular Name: 4-(4-hydroxyphenyl)-N-[4-[(1S)-1-methylpropoxy]phenyl]piperazine-1-carboxamide 4-(4-hydroxyphenyl)-N-[4-[(1S)-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)	4.10	7.18	-11.77	2	6	0	65	369.465	5	↓ MOL2 SDF SMILES Flexibase

56758420

Analogs

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Popular Name: 4-(2-hydroxyphenyl)-N-[4-[(1R)-1-methylpropoxy]phenyl]piperazine-1-carboxamide 4-(2-hydroxyphenyl)-N-[4-[(1R)-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)	4.31	7.69	-11.66	2	6	0	65	369.465	5	↓ MOL2 SDF SMILES Flexibase

56758421

Analogs

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Popular Name: 4-(2-hydroxyphenyl)-N-[4-[(1S)-1-methylpropoxy]phenyl]piperazine-1-carboxamide 4-(2-hydroxyphenyl)-N-[4-[(1S)-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)	4.31	7.67	-10.95	2	6	0	65	369.465	5	↓ MOL2 SDF SMILES Flexibase

56772125

Analogs

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Popular Name: N-(3-allyloxyphenyl)-4-phenyl-piperazine-1-carboxamide N-(3-allyloxyphenyl)-4-phenyl-pi…

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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)	3.96	9.25	-9.4	1	5	0	45	337.423	5	↓ MOL2 SDF SMILES Flexibase

56772128

Analogs

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Popular Name: N-(3-allyloxyphenyl)-4-(4-hydroxyphenyl)piperazine-1-carboxamide N-(3-allyloxyphenyl)-4-(4-hydrox…

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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)	3.48	6.37	-11.35	2	6	0	65	353.422	5	↓ MOL2 SDF SMILES Flexibase

56772129

Analogs

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Popular Name: N-(3-allyloxyphenyl)-4-(2-fluorophenyl)piperazine-1-carboxamide N-(3-allyloxyphenyl)-4-(2-fluoro…

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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)	4.07	9.73	-9.2	1	5	0	45	355.413	5	↓ MOL2 SDF SMILES Flexibase

56772169

Analogs

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Popular Name: N-(3-allyloxyphenyl)-4-(3-methoxyphenyl)piperazine-1-carboxamide N-(3-allyloxyphenyl)-4-(3-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)	3.99	8.54	-11.26	1	6	0	54	367.449	6	↓ MOL2 SDF SMILES Flexibase

56772296

Analogs

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Popular Name: 4-(4-acetyl-2-fluoro-phenyl)-N-(3-allyloxyphenyl)piperazine-1-carboxamide 4-(4-acetyl-2-fluoro-phenyl)-N-(…

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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	10.07	-17.32	1	6	0	62	397.45	6	↓ MOL2 SDF SMILES Flexibase

56772859

Analogs

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Popular Name: N-[3-fluoro-4-(2-methoxyethoxy)phenyl]-4-(2-fluorophenyl)piperazine-1-carboxamide N-[3-fluoro-4-(2-methoxyethoxy)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)	3.43	8.49	-17.01	1	6	0	54	391.418	6	↓ MOL2 SDF SMILES Flexibase

56772867

Analogs

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Popular Name: N-[3-fluoro-4-(2-methoxyethoxy)phenyl]-4-(4-fluorophenyl)piperazine-1-carboxamide N-[3-fluoro-4-(2-methoxyethoxy)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)	3.48	8.07	-18.81	1	6	0	54	391.418	6	↓ MOL2 SDF SMILES Flexibase

56773049

Analogs

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Popular Name: N-[3-fluoro-4-(2-methoxyethoxy)phenyl]-4-(m-tolyl)piperazine-1-carboxamide N-[3-fluoro-4-(2-methoxyethoxy)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)	3.74	8.65	-12.31	1	6	0	54	387.455	6	↓ MOL2 SDF SMILES Flexibase

56775114

Analogs

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Popular Name: N-[2-(diethylcarbamoyl)phenyl]-4-(4-hydroxyphenyl)piperazine-1-carboxamide N-[2-(diethylcarbamoyl)phenyl]-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)	2.47	7.59	-14.29	2	7	0	76	396.491	5	↓ MOL2 SDF SMILES Flexibase

56775121

Analogs

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Popular Name: N-[2-(diethylcarbamoyl)phenyl]-4-(2-fluorophenyl)piperazine-1-carboxamide N-[2-(diethylcarbamoyl)phenyl]-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)	3.06	10.96	-12.75	1	6	0	56	398.482	5	↓ MOL2 SDF SMILES Flexibase

56775164

Analogs

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Popular Name: N-[2-(diethylcarbamoyl)phenyl]-4-(4-fluorophenyl)piperazine-1-carboxamide N-[2-(diethylcarbamoyl)phenyl]-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)	3.11	10.53	-13.37	1	6	0	56	398.482	5	↓ MOL2 SDF SMILES Flexibase

56776347

Analogs

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Popular Name: N-[2-(diethylcarbamoyl)phenyl]-4-(m-tolyl)piperazine-1-carboxamide N-[2-(diethylcarbamoyl)phenyl]-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)	3.37	11.13	-12.59	1	6	0	56	394.519	5	↓ MOL2 SDF SMILES Flexibase

56790043

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.35	9.41	-16.03	1	7	0	65	386.427	4	↓ MOL2 SDF SMILES Flexibase

56790060

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)	4.03	10.85	-15.71	1	7	0	65	396.491	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.03	10.81	-47.88	2	7	1	66	397.499	4	↓ MOL2 SDF SMILES Flexibase

1376112

Analogs

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Popular Name: N-(3-chlorophenyl)-4-(2,5-dimethylphenyl)piperazine-1-carboxamide N-(3-chlorophenyl)-4-(2,5-dimeth…

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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	-1.49	-8.25	1	4	0	35	343.858	2	↓ MOL2 SDF SMILES Flexibase

13679694

Analogs

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Popular Name: DNC006097 DNC006097

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ANDR-3-E	Androgen Receptor (cluster #3 Of 3), Eukaryotic	Eukaryotes	200	0.30	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ANDR_HUMAN	P10275	Androgen Receptor, Human	200	0.30	Functional ≤ 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)	4.77	9.76	-11.46	1	5	0	59	438.4	3	↓ MOL2 SDF SMILES Flexibase

1386650

Analogs

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Popular Name: N-(3,4-dimethoxyphenyl)-4-phenyltetrahydro-1(2H)-pyrazinecarboxamide N-(3,4-dimethoxyphenyl)-4-phenyl…

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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)	2.93	-2.05	-12.37	1	6	0	54	341.411	4	↓ MOL2 SDF SMILES Flexibase

2575599

Analogs

734342

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Popular Name: (4-(5-chloro-2-methylphenyl)piperazinyl)-N-(3-(trifluoromethyl)phenyl)formamide (4-(5-chloro-2-methylphenyl)pipe…

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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)	5.21	0.82	-8.07	1	4	0	35	397.828	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 3507
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 3507 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=3507&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "3507"        

    });
</script>

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