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ZINC Item

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11990255

Analogs

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Popular Name: 3-chloro-4-[(5-chloro-2-hydroxy-phenyl)amino]-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione 3-chloro-4-[(5-chloro-2-hydroxy-…

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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)	5.06	0.65	-7.77	2	5	0	71	417.17	4	↓ MOL2 SDF SMILES Flexibase

11990256

Analogs

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Popular Name: 3-chloro-4-[(3-hydroxyphenyl)amino]-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione 3-chloro-4-[(3-hydroxyphenyl)ami…

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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)	4.17	0.68	-9.09	2	5	0	71	382.725	4	↓ MOL2 SDF SMILES Flexibase

945231

Analogs

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Popular Name: 3-chloro-4-(2,3-dimethylanilino)-1-(2,4-dimethylphenyl)-3-pyrroline-2,5-quinone 3-chloro-4-(2,3-dimethylanilino)…

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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	2.44	-8.17	1	4	0	51	354.837	3	↓ MOL2 SDF SMILES Flexibase

945232

Analogs

1954776

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Popular Name: 3-chloro-4-(2,4-dimethylanilino)-1-(2,4-dimethylphenyl)-3-pyrroline-2,5-quinone 3-chloro-4-(2,4-dimethylanilino)…

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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)	5.45	2.49	-8.03	1	4	0	51	354.837	3	↓ MOL2 SDF SMILES Flexibase

945233

Analogs

1954773

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Popular Name: 3-chloro-4-(2,5-dimethylanilino)-1-(2,4-dimethylphenyl)-3-pyrroline-2,5-quinone 3-chloro-4-(2,5-dimethylanilino)…

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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)	5.45	2.47	-8.16	1	4	0	51	354.837	3	↓ MOL2 SDF SMILES Flexibase

945234

Analogs

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Popular Name: 3-chloro-4-(3,4-dimethylanilino)-1-(2,4-dimethylphenyl)-3-pyrroline-2,5-quinone 3-chloro-4-(3,4-dimethylanilino)…

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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)	5.45	2.26	-8.2	1	4	0	51	354.837	3	↓ MOL2 SDF SMILES Flexibase

945235

Analogs

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Popular Name: 3-chloro-4-(3,5-dimethylanilino)-1-(2,4-dimethylphenyl)-3-pyrroline-2,5-quinone 3-chloro-4-(3,5-dimethylanilino)…

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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)	5.45	2.3	-8.23	1	4	0	51	354.837	3	↓ MOL2 SDF SMILES Flexibase

945238

Analogs

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Popular Name: 3-chloro-1-(2,4-dimethylphenyl)-4-(m-anisidino)-3-pyrroline-2,5-quinone 3-chloro-1-(2,4-dimethylphenyl)-…

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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	1.67	-8.69	1	5	0	60	356.809	4	↓ MOL2 SDF SMILES Flexibase

945239

Analogs

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Popular Name: 3-chloro-4-(2,4-dimethoxyanilino)-1-(2,4-dimethylphenyl)-3-pyrroline-2,5-quinone 3-chloro-4-(2,4-dimethoxyanilino…

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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)	4.67	1.81	-8.98	1	6	0	69	386.835	5	↓ MOL2 SDF SMILES Flexibase

945240

Analogs

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Popular Name: 3-chloro-1-(2,4-dimethylphenyl)-4-(o-phenetidino)-3-pyrroline-2,5-quinone 3-chloro-1-(2,4-dimethylphenyl)-…

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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)	5.01	1.81	-8.18	1	5	0	60	370.836	5	↓ MOL2 SDF SMILES Flexibase

945241

Analogs

1954311
1954362
1954776

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Popular Name: 3-chloro-1-(2,4-dimethylphenyl)-4-(4-ethylanilino)-3-pyrroline-2,5-quinone 3-chloro-1-(2,4-dimethylphenyl)-…

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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)	5.54	2.14	-7.95	1	4	0	51	354.837	4	↓ MOL2 SDF SMILES Flexibase

945383

Analogs

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Popular Name: 3-(4-chloroanilino)-1-[3-(trifluoromethyl)phenyl]-3-pyrroline-2,5-quinone 3-(4-chloroanilino)-1-[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)	4.74	2.75	-7.71	1	4	0	51	366.726	4	↓ MOL2 SDF SMILES Flexibase

945422

Analogs

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Popular Name: 3-chloro-4-(3,4-dichloroanilino)-1-phenyl-3-pyrroline-2,5-quinone 3-chloro-4-(3,4-dichloroanilino)…

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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)	4.87	0.25	-6.54	1	4	0	51	367.619	3	↓ MOL2 SDF SMILES Flexibase

945425

Analogs

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Popular Name: 3-chloro-4-(o-phenetidino)-1-(p-tolyl)-3-pyrroline-2,5-quinone 3-chloro-4-(o-phenetidino)-1-(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)	4.42	0.96	-6.22	1	5	0	60	356.809	5	↓ MOL2 SDF SMILES Flexibase

945431

Analogs

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Popular Name: 3-chloro-4-(3,4-dichloroanilino)-1-(m-tolyl)-3-pyrroline-2,5-quinone 3-chloro-4-(3,4-dichloroanilino)…

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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)	5.51	0.52	-6.03	1	4	0	51	381.646	3	↓ MOL2 SDF SMILES Flexibase

945432

Analogs

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Popular Name: 3-chloro-4-(2,5-dimethoxyanilino)-1-(m-tolyl)-3-pyrroline-2,5-quinone 3-chloro-4-(2,5-dimethoxyanilino…

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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	0.94	-8.82	1	6	0	69	372.808	5	↓ MOL2 SDF SMILES Flexibase

945433

Analogs

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Popular Name: 3-chloro-4-(3,4-dichloroanilino)-1-(o-tolyl)-3-pyrroline-2,5-quinone 3-chloro-4-(3,4-dichloroanilino)…

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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)	5.48	1.1	-8.13	1	4	0	51	381.646	3	↓ MOL2 SDF SMILES Flexibase

946285

Analogs

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Popular Name: 3-chloro-1-(2-chlorophenyl)-4-(4-fluoroanilino)-3-pyrroline-2,5-quinone 3-chloro-1-(2-chlorophenyl)-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)	4.59	1.49	-9.53	1	4	0	51	351.164	3	↓ MOL2 SDF SMILES Flexibase

946286

Analogs

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Popular Name: 3-chloro-4-(3-chloro-4-methyl-anilino)-1-(2-chlorophenyl)-3-pyrroline-2,5-quinone 3-chloro-4-(3-chloro-4-methyl-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)	5.48	0.92	-10.9	1	4	0	51	381.646	3	↓ MOL2 SDF SMILES Flexibase

946287

Analogs

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Popular Name: 3-chloro-1-(2-chlorophenyl)-4-(2,3-dimethylanilino)-3-pyrroline-2,5-quinone 3-chloro-1-(2-chlorophenyl)-4-(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)	5.23	1.54	-9.38	1	4	0	51	361.228	3	↓ MOL2 SDF SMILES Flexibase

946288

Analogs

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Popular Name: 3-chloro-1-(2-chlorophenyl)-4-(2,4-dimethylanilino)-3-pyrroline-2,5-quinone 3-chloro-1-(2-chlorophenyl)-4-(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)	5.25	1.57	-9	1	4	0	51	361.228	3	↓ MOL2 SDF SMILES Flexibase

946289

Analogs

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Popular Name: 3-chloro-1-(2-chlorophenyl)-4-(3,4-dimethylanilino)-3-pyrroline-2,5-quinone 3-chloro-1-(2-chlorophenyl)-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)	5.25	1.36	-9.14	1	4	0	51	361.228	3	↓ MOL2 SDF SMILES Flexibase

946290

Analogs

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Popular Name: 3-chloro-1-(2-chlorophenyl)-4-(3,5-dimethylanilino)-3-pyrroline-2,5-quinone 3-chloro-1-(2-chlorophenyl)-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)	5.25	1.4	-9.15	1	4	0	51	361.228	3	↓ MOL2 SDF SMILES Flexibase

946291

Analogs

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Popular Name: 3-chloro-1-(2-chlorophenyl)-4-(m-anisidino)-3-pyrroline-2,5-quinone 3-chloro-1-(2-chlorophenyl)-4-(m…

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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	0.77	-12.32	1	5	0	60	363.2	4	↓ MOL2 SDF SMILES Flexibase

946292

Analogs

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Popular Name: 3-chloro-1-(2-chlorophenyl)-4-(2,4-dimethoxyanilino)-3-pyrroline-2,5-quinone 3-chloro-1-(2-chlorophenyl)-4-(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)	4.47	0.91	-10.09	1	6	0	69	393.226	5	↓ MOL2 SDF SMILES Flexibase

946293

Analogs

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Popular Name: 3-chloro-1-(2-chlorophenyl)-4-(p-phenetidino)-3-pyrroline-2,5-quinone 3-chloro-1-(2-chlorophenyl)-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)	4.86	0.78	-10.02	1	5	0	60	377.227	5	↓ MOL2 SDF SMILES Flexibase

946294

Analogs

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Popular Name: 3-chloro-1-(2-chlorophenyl)-4-(2-ethylanilino)-3-pyrroline-2,5-quinone 3-chloro-1-(2-chlorophenyl)-4-(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)	5.29	1.43	-8.65	1	4	0	51	361.228	4	↓ MOL2 SDF SMILES Flexibase

946295

Analogs

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Popular Name: 3-chloro-1-(2-chlorophenyl)-4-(4-ethylanilino)-3-pyrroline-2,5-quinone 3-chloro-1-(2-chlorophenyl)-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)	5.34	1.23	-9.2	1	4	0	51	361.228	4	↓ MOL2 SDF SMILES Flexibase

946296

Analogs

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Popular Name: 3-anilino-1-(4-bromophenyl)-4-chloro-3-pyrroline-2,5-quinone 3-anilino-1-(4-bromophenyl)-4-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)	4.40	-0.23	-4.77	1	4	0	51	377.625	3	↓ MOL2 SDF SMILES Flexibase

946297

Analogs

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Popular Name: 1-(4-bromophenyl)-3-chloro-4-(2-fluoroanilino)-3-pyrroline-2,5-quinone 1-(4-bromophenyl)-3-chloro-4-(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)	4.51	0.48	-4.35	1	4	0	51	395.615	3	↓ MOL2 SDF SMILES Flexibase

946298

Analogs

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Popular Name: 1-(4-bromophenyl)-3-chloro-4-(4-fluoroanilino)-3-pyrroline-2,5-quinone 1-(4-bromophenyl)-3-chloro-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)	4.56	0.51	-5.63	1	4	0	51	395.615	3	↓ MOL2 SDF SMILES Flexibase

946299

Analogs

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Popular Name: 1-(4-bromophenyl)-3-chloro-4-(3,4-dimethylanilino)-3-pyrroline-2,5-quinone 1-(4-bromophenyl)-3-chloro-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)	5.22	0.33	-4.96	1	4	0	51	405.679	3	↓ MOL2 SDF SMILES Flexibase

946300

Analogs

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Popular Name: 1-(4-bromophenyl)-3-chloro-4-(3,5-dimethylanilino)-3-pyrroline-2,5-quinone 1-(4-bromophenyl)-3-chloro-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)	5.22	0.36	-4.88	1	4	0	51	405.679	3	↓ MOL2 SDF SMILES Flexibase

946301

Analogs

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Popular Name: 1-(4-bromophenyl)-3-chloro-4-(2,3-dimethylanilino)-3-pyrroline-2,5-quinone 1-(4-bromophenyl)-3-chloro-4-(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)	5.20	0.51	-4.9	1	4	0	51	405.679	3	↓ MOL2 SDF SMILES Flexibase

946302

Analogs

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Popular Name: 1-(4-bromophenyl)-3-chloro-4-(2,4-dimethylanilino)-3-pyrroline-2,5-quinone 1-(4-bromophenyl)-3-chloro-4-(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)	5.22	0.55	-4.74	1	4	0	51	405.679	3	↓ MOL2 SDF SMILES Flexibase

946303

Analogs

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Popular Name: 1-(4-bromophenyl)-3-chloro-4-(o-anisidino)-3-pyrroline-2,5-quinone 1-(4-bromophenyl)-3-chloro-4-(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)	4.40	-0.14	-5.02	1	5	0	60	407.651	4	↓ MOL2 SDF SMILES Flexibase

946304

Analogs

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Popular Name: 1-(4-bromophenyl)-3-chloro-4-(m-anisidino)-3-pyrroline-2,5-quinone 1-(4-bromophenyl)-3-chloro-4-(m-…

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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)	4.43	-0.27	-7.33	1	5	0	60	407.651	4	↓ MOL2 SDF SMILES Flexibase

946305

Analogs

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Popular Name: 1-(4-bromophenyl)-3-chloro-4-(p-anisidino)-3-pyrroline-2,5-quinone 1-(4-bromophenyl)-3-chloro-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)	4.45	-0.22	-5.9	1	5	0	60	407.651	4	↓ MOL2 SDF SMILES Flexibase

946306

Analogs

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Popular Name: 1-(4-bromophenyl)-3-chloro-4-(2,4-dimethoxyanilino)-3-pyrroline-2,5-quinone 1-(4-bromophenyl)-3-chloro-4-(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)	4.44	-0.13	-5.63	1	6	0	69	437.677	5	↓ MOL2 SDF SMILES Flexibase

946307

Analogs

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Popular Name: 1-(4-bromophenyl)-3-chloro-4-(5-chloro-2-methoxy-anilino)-3-pyrroline-2,5-quinone 1-(4-bromophenyl)-3-chloro-4-(5-…

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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)	5.06	-0.29	-5.48	1	5	0	60	442.096	4	↓ MOL2 SDF SMILES Flexibase

946308

Analogs

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Popular Name: 1-(4-bromophenyl)-3-chloro-4-(2,5-dimethoxyanilino)-3-pyrroline-2,5-quinone 1-(4-bromophenyl)-3-chloro-4-(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)	4.44	-0.14	-7.01	1	6	0	69	437.677	5	↓ MOL2 SDF SMILES Flexibase

946309

Analogs

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Popular Name: 1-(4-bromophenyl)-3-chloro-4-(o-phenetidino)-3-pyrroline-2,5-quinone 1-(4-bromophenyl)-3-chloro-4-(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)	4.78	-0.12	-4.8	1	5	0	60	421.678	5	↓ MOL2 SDF SMILES Flexibase

946311

Analogs

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Popular Name: 1-(4-bromophenyl)-3-chloro-4-(2-ethylanilino)-3-pyrroline-2,5-quinone 1-(4-bromophenyl)-3-chloro-4-(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)	5.26	0.39	-4.37	1	4	0	51	405.679	4	↓ MOL2 SDF SMILES Flexibase

946313

Analogs

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Popular Name: 1-(4-bromophenyl)-3-chloro-4-(N-methylanilino)-3-pyrroline-2,5-quinone 1-(4-bromophenyl)-3-chloro-4-(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)	4.20	1.05	-5.28	0	4	0	42	391.652	3	↓ MOL2 SDF SMILES Flexibase

946318

Analogs

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Popular Name: 2-[1-(4-bromophenyl)-4-chloro-2,5-dioxo-pyrrol-3-yl]aminobenzoic 2-[1-(4-bromophenyl)-4-chloro-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)	4.44	-0.4	-49.61	1	6	-1	91	420.626	4	↓ MOL2 SDF SMILES Flexibase

946319

Analogs

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Popular Name: 3-[[1-(4-bromophenyl)-4-chloro-2,5-diketo-3-pyrrolin-3-yl]amino]benzoic-acid-ethyl-ester 3-[[1-(4-bromophenyl)-4-chloro-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)	4.92	0.87	-8.01	1	6	0	77	449.688	6	↓ MOL2 SDF SMILES Flexibase

946320

Analogs

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Popular Name: 3-[[4-chloro-1-(4-chlorophenyl)-2,5-diketo-3-pyrrolin-3-yl]amino]benzoic-acid-ethyl-ester 3-[[4-chloro-1-(4-chlorophenyl)-…

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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)	4.79	1.48	-8.04	1	6	0	77	405.237	6	↓ MOL2 SDF SMILES Flexibase

946321

Analogs

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Popular Name: 3-[4-chloro-1-(4-chlorophenyl)-2,5-dioxo-pyrrol-3-yl]aminobenzoic 3-[4-chloro-1-(4-chlorophenyl)-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)	4.15	-0.09	-56.68	1	6	-1	91	376.175	4	↓ MOL2 SDF SMILES Flexibase

946322

Analogs

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Popular Name: 2-[4-chloro-1-(4-chlorophenyl)-2,5-dioxo-pyrrol-3-yl]aminobenzoic 2-[4-chloro-1-(4-chlorophenyl)-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)	4.31	0.22	-49.76	1	6	-1	91	376.175	4	↓ MOL2 SDF SMILES Flexibase

946323

Analogs

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Popular Name: 2-[4-chloro-1-(2-chlorophenyl)-2,5-dioxo-pyrrol-3-yl]aminobenzoic 2-[4-chloro-1-(2-chlorophenyl)-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)	4.47	0.64	-55.76	1	6	-1	91	376.175	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 65908
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 = 65908 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=65908&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": "65908"        

    });
</script>

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