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ZINC Item

Suppliers, Protomers, & Similar Substances

11990936

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)	5.36	1.08	-9.34	1	6	0	77	439.682	6	↓ MOL2 SDF SMILES Flexibase

11990941

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)	5.13	1.74	-10.47	1	6	0	77	419.264	6	↓ MOL2 SDF SMILES Flexibase

945436

Analogs

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

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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	8.73	-6.32	1	5	0	60	356.809	6	↓ MOL2 SDF SMILES Flexibase

947525

Analogs

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Popular Name: 1-benzyl-3-chloro-4-[3-(trifluoromethyl)anilino]-3-pyrroline-2,5-quinone 1-benzyl-3-chloro-4-[3-(trifluor…

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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	2.47	-6.83	1	4	0	51	380.753	5	↓ MOL2 SDF SMILES Flexibase

949111

Analogs

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Popular Name: 4-[(1-benzyl-4-chloro-2,5-diketo-3-pyrrolin-3-yl)amino]benzenesulfonamide 4-[(1-benzyl-4-chloro-2,5-diketo…

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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)	2.60	-6	-13.41	3	7	0	111	391.836	5	↓ MOL2 SDF SMILES Flexibase

1786137

Analogs

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Popular Name: 3-chloro-1-(4-chlorobenzyl)-4-(o-toluidino)-3-pyrroline-2,5-quinone 3-chloro-1-(4-chlorobenzyl)-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)	4.99	0.61	-5.81	1	4	0	51	361.228	4	↓ MOL2 SDF SMILES Flexibase

1786140

Analogs

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Popular Name: 3-chloro-4-(4-chloroanilino)-1-(4-chlorobenzyl)-3-pyrroline-2,5-quinone 3-chloro-4-(4-chloroanilino)-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)	5.26	-0.05	-5.96	1	4	0	51	381.646	4	↓ MOL2 SDF SMILES Flexibase

1786142

Analogs

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Popular Name: 3-chloro-1-(4-chlorobenzyl)-4-(p-toluidino)-3-pyrroline-2,5-quinone 3-chloro-1-(4-chlorobenzyl)-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)	5.03	0.42	-5.77	1	4	0	51	361.228	4	↓ MOL2 SDF SMILES Flexibase

1786145

Analogs

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Popular Name: 3-chloro-1-(4-chlorobenzyl)-4-(m-toluidino)-3-pyrroline-2,5-quinone 3-chloro-1-(4-chlorobenzyl)-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)	5.01	0.47	-5.78	1	4	0	51	361.228	4	↓ MOL2 SDF SMILES Flexibase

1786147

Analogs

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Popular Name: 3-chloro-4-(3-chloroanilino)-1-(4-chlorobenzyl)-3-pyrroline-2,5-quinone 3-chloro-4-(3-chloroanilino)-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)	5.24	-0.05	-5.49	1	4	0	51	381.646	4	↓ MOL2 SDF SMILES Flexibase

1786149

Analogs

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

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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)	5.61	1.33	-9.05	1	6	0	77	433.291	8	↓ MOL2 SDF SMILES Flexibase

1786151

Analogs

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

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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)	4.58	0.1	-5.79	1	4	0	51	347.201	4	↓ MOL2 SDF SMILES Flexibase

1786152

Analogs

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Popular Name: 3-chloro-1-(4-chlorobenzyl)-4-(4-fluoroanilino)-3-pyrroline-2,5-quinone 3-chloro-1-(4-chlorobenzyl)-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)	4.75	0.84	-6.57	1	4	0	51	365.191	4	↓ MOL2 SDF SMILES Flexibase

1786153

Analogs

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Popular Name: 3-chloro-1-(4-chlorobenzyl)-4-(3,4-dichloroanilino)-3-pyrroline-2,5-quinone 3-chloro-1-(4-chlorobenzyl)-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)	5.87	-0.13	-6.38	1	4	0	51	416.091	4	↓ MOL2 SDF SMILES Flexibase

1786155

Analogs

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Popular Name: 3-chloro-1-(4-chlorobenzyl)-4-(5-chloro-2-methyl-anilino)-3-pyrroline-2,5-quinone 3-chloro-1-(4-chlorobenzyl)-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)	5.64	0.46	-6.68	1	4	0	51	395.673	4	↓ MOL2 SDF SMILES Flexibase

1786156

Analogs

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Popular Name: 3-chloro-1-(4-chlorobenzyl)-4-(3-chloro-4-methyl-anilino)-3-pyrroline-2,5-quinone 3-chloro-1-(4-chlorobenzyl)-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)	5.64	0.32	-5.92	1	4	0	51	395.673	4	↓ MOL2 SDF SMILES Flexibase

1786159

Analogs

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Popular Name: 3-chloro-1-(4-chlorobenzyl)-4-(3-chloro-2-methyl-anilino)-3-pyrroline-2,5-quinone 3-chloro-1-(4-chlorobenzyl)-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)	5.62	0.45	-5.39	1	4	0	51	395.673	4	↓ MOL2 SDF SMILES Flexibase

1786161

Analogs

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Popular Name: 3-chloro-1-(4-chlorobenzyl)-4-(2,3-dimethylanilino)-3-pyrroline-2,5-quinone 3-chloro-1-(4-chlorobenzyl)-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)	5.39	0.9	-5.96	1	4	0	51	375.255	4	↓ MOL2 SDF SMILES Flexibase

1786164

Analogs

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Popular Name: 3-chloro-1-(4-chlorobenzyl)-4-(2,4-dimethylanilino)-3-pyrroline-2,5-quinone 3-chloro-1-(4-chlorobenzyl)-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)	5.41	0.93	-5.8	1	4	0	51	375.255	4	↓ MOL2 SDF SMILES Flexibase

1786165

Analogs

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Popular Name: 3-chloro-1-(4-chlorobenzyl)-4-(2,5-dimethylanilino)-3-pyrroline-2,5-quinone 3-chloro-1-(4-chlorobenzyl)-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)	5.41	0.93	-5.82	1	4	0	51	375.255	4	↓ MOL2 SDF SMILES Flexibase

1786167

Analogs

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Popular Name: 3-chloro-1-(4-chlorobenzyl)-4-(3,4-dimethylanilino)-3-pyrroline-2,5-quinone 3-chloro-1-(4-chlorobenzyl)-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)	5.41	0.71	-5.82	1	4	0	51	375.255	4	↓ MOL2 SDF SMILES Flexibase

1786168

Analogs

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Popular Name: 3-chloro-1-(4-chlorobenzyl)-4-(3,5-dimethylanilino)-3-pyrroline-2,5-quinone 3-chloro-1-(4-chlorobenzyl)-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)	5.41	0.74	-5.9	1	4	0	51	375.255	4	↓ MOL2 SDF SMILES Flexibase

1786170

Analogs

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Popular Name: 3-chloro-1-(4-chlorobenzyl)-4-(o-anisidino)-3-pyrroline-2,5-quinone 3-chloro-1-(4-chlorobenzyl)-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)	4.59	0.24	-6.18	1	5	0	60	377.227	5	↓ MOL2 SDF SMILES Flexibase

1786172

Analogs

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Popular Name: 3-chloro-1-(4-chlorobenzyl)-4-(m-anisidino)-3-pyrroline-2,5-quinone 3-chloro-1-(4-chlorobenzyl)-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)	4.62	0.11	-6.69	1	5	0	60	377.227	5	↓ MOL2 SDF SMILES Flexibase

1786174

Analogs

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Popular Name: 3-chloro-1-(4-chlorobenzyl)-4-(p-anisidino)-3-pyrroline-2,5-quinone 3-chloro-1-(4-chlorobenzyl)-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)	4.64	0.11	-6.96	1	5	0	60	377.227	5	↓ MOL2 SDF SMILES Flexibase

1786175

Analogs

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Popular Name: 3-chloro-1-(4-chlorobenzyl)-4-(5-chloro-2-methoxy-anilino)-3-pyrroline-2,5-quinone 3-chloro-1-(4-chlorobenzyl)-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)	5.25	0.09	-6.56	1	5	0	60	411.672	5	↓ MOL2 SDF SMILES Flexibase

1786177

Analogs

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Popular Name: 3-chloro-1-(4-chlorobenzyl)-4-(2,4-dimethoxyanilino)-3-pyrroline-2,5-quinone 3-chloro-1-(4-chlorobenzyl)-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)	4.63	0.25	-6.79	1	6	0	69	407.253	6	↓ MOL2 SDF SMILES Flexibase

1786179

Analogs

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Popular Name: 3-chloro-1-(4-chlorobenzyl)-4-(2,5-dimethoxyanilino)-3-pyrroline-2,5-quinone 3-chloro-1-(4-chlorobenzyl)-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)	4.63	0.24	-7.95	1	6	0	69	407.253	6	↓ MOL2 SDF SMILES Flexibase

1786182

Analogs

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Popular Name: 3-chloro-1-(4-chlorobenzyl)-4-(p-phenetidino)-3-pyrroline-2,5-quinone 3-chloro-1-(4-chlorobenzyl)-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)	5.02	0.12	-6.78	1	5	0	60	391.254	6	↓ MOL2 SDF SMILES Flexibase

1786183

Analogs

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Popular Name: 3-chloro-1-(4-chlorobenzyl)-4-(2-ethylanilino)-3-pyrroline-2,5-quinone 3-chloro-1-(4-chlorobenzyl)-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)	5.45	0.77	-5.5	1	4	0	51	375.255	5	↓ MOL2 SDF SMILES Flexibase

1786184

Analogs

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Popular Name: 3-chloro-1-(4-chlorobenzyl)-4-(4-ethylanilino)-3-pyrroline-2,5-quinone 3-chloro-1-(4-chlorobenzyl)-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)	5.50	0.63	-5.68	1	4	0	51	375.255	5	↓ MOL2 SDF SMILES Flexibase

1786185

Analogs

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Popular Name: 3-chloro-1-(4-chlorobenzyl)-4-[3-(trifluoromethyl)anilino]-3-pyrroline-2,5-quinone 3-chloro-1-(4-chlorobenzyl)-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)	5.46	2.33	-6.81	1	4	0	51	415.198	5	↓ MOL2 SDF SMILES Flexibase

1786188

Analogs

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Popular Name: 4-[[4-chloro-1-(4-chlorobenzyl)-2,5-diketo-3-pyrrolin-3-yl]amino]benzenesulfonamide 4-[[4-chloro-1-(4-chlorobenzyl)-…

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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)	3.28	-6.15	-13.69	3	7	0	111	426.281	5	↓ MOL2 SDF SMILES Flexibase

1786190

Analogs

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Popular Name: 3-chloro-1-(4-chlorobenzyl)-4-(4-iodoanilino)-3-pyrroline-2,5-quinone 3-chloro-1-(4-chlorobenzyl)-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)	5.67	10.02	-5.69	1	4	0	51	473.097	4	↓ MOL2 SDF SMILES Flexibase

1786192

Analogs

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Popular Name: 3-chloro-1-(4-chlorobenzyl)-4-(3,5-dichloroanilino)-3-pyrroline-2,5-quinone 3-chloro-1-(4-chlorobenzyl)-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)	5.87	-0.2	-5.42	1	4	0	51	416.091	4	↓ MOL2 SDF SMILES Flexibase

1786194

Analogs

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Popular Name: 3-chloro-1-(4-chlorobenzyl)-4-(5-chloro-2-hydroxy-anilino)-3-pyrroline-2,5-quinone 3-chloro-1-(4-chlorobenzyl)-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)	4.97	-1.9	-7	2	5	0	71	397.645	4	↓ MOL2 SDF SMILES Flexibase

1786197

Analogs

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Popular Name: 3-chloro-1-(4-chlorobenzyl)-4-(2-methoxy-5-methyl-anilino)-3-pyrroline-2,5-quinone 3-chloro-1-(4-chlorobenzyl)-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)	5.02	0.56	-6.25	1	5	0	60	391.254	5	↓ MOL2 SDF SMILES Flexibase

1786198

Analogs

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Popular Name: 3-chloro-1-(4-chlorobenzyl)-4-(4-iodo-2-methyl-anilino)-3-pyrroline-2,5-quinone 3-chloro-1-(4-chlorobenzyl)-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)	6.05	10.77	-5.59	1	4	0	51	487.124	4	↓ MOL2 SDF SMILES Flexibase

1786200

Analogs

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Popular Name: 3-(4-butylanilino)-4-chloro-1-(4-chlorobenzyl)-3-pyrroline-2,5-quinone 3-(4-butylanilino)-4-chloro-1-(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)	6.45	0.82	-5.51	1	4	0	51	403.309	7	↓ MOL2 SDF SMILES Flexibase

1786203

Analogs

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Popular Name: 3-(4-bromoanilino)-4-chloro-1-(4-chlorobenzyl)-3-pyrroline-2,5-quinone 3-(4-bromoanilino)-4-chloro-1-(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)	5.39	-0.66	-5.95	1	4	0	51	426.097	4	↓ MOL2 SDF SMILES Flexibase

1786205

Analogs

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Popular Name: 3-chloro-1-(4-chlorobenzyl)-4-(3-chloro-4-fluoro-anilino)-3-pyrroline-2,5-quinone 3-chloro-1-(4-chlorobenzyl)-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)	5.36	0.73	-6.92	1	4	0	51	399.636	4	↓ MOL2 SDF SMILES Flexibase

1786207

Analogs

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Popular Name: 3-chloro-1-(4-chlorobenzyl)-4-(2-fluoroanilino)-3-pyrroline-2,5-quinone 3-chloro-1-(4-chlorobenzyl)-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)	4.70	0.86	-5.49	1	4	0	51	365.191	4	↓ MOL2 SDF SMILES Flexibase

1786218

Analogs

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Popular Name: 3-chloro-1-(4-chlorobenzyl)-4-(3-hydroxyanilino)-3-pyrroline-2,5-quinone 3-chloro-1-(4-chlorobenzyl)-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)	4.08	-1.82	-7.16	2	5	0	71	363.2	4	↓ MOL2 SDF SMILES Flexibase

1786220

Analogs

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Popular Name: 3-chloro-1-(4-chlorobenzyl)-4-(3-hydroxy-4-methyl-anilino)-3-pyrroline-2,5-quinone 3-chloro-1-(4-chlorobenzyl)-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)	4.95	-1.47	-6.97	2	5	0	71	377.227	4	↓ MOL2 SDF SMILES Flexibase

1786221

Analogs

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Popular Name: 3-(3-bromoanilino)-4-chloro-1-(4-chlorobenzyl)-3-pyrroline-2,5-quinone 3-(3-bromoanilino)-4-chloro-1-(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)	5.37	-0.66	-5.45	1	4	0	51	426.097	4	↓ MOL2 SDF SMILES Flexibase

1786222

Analogs

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Popular Name: 3-chloro-1-(4-chlorobenzyl)-4-(3-fluoroanilino)-3-pyrroline-2,5-quinone 3-chloro-1-(4-chlorobenzyl)-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)	4.72	0.83	-5.92	1	4	0	51	365.191	4	↓ MOL2 SDF SMILES Flexibase

1786223

Analogs

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Popular Name: 3-chloro-1-(4-chlorobenzyl)-4-(m-phenetidino)-3-pyrroline-2,5-quinone 3-chloro-1-(4-chlorobenzyl)-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)	4.99	0.19	-6.8	1	5	0	60	391.254	6	↓ MOL2 SDF SMILES Flexibase

1791257

Analogs

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Popular Name: 3-[(1-benzyl-4-chloro-2,5-diketo-3-pyrrolin-3-yl)amino]-4-methyl-benzoate 3-[(1-benzyl-4-chloro-2,5-diketo…

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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	0.34	-52.37	1	6	-1	91	369.784	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 66215
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 = 66215 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=66215&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', {
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    });
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