ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

13681592

Analogs

5825413

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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)	4.84	12.29	-11.3	0	5	0	66	378.424	6	↓ MOL2 SDF SMILES Flexibase

41248313

Analogs

41431146
41431362
41436591
41437612
41506088

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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)	4.33	7.59	-10.02	1	3	0	50	278.307	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.33	8.34	-43.18	0	3	-1	53	277.299	2	↓ MOL2 SDF SMILES Flexibase

41248386

Analogs

41431231
41431453
41436697
41437770
41506273

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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)	3.86	7.54	-9.27	1	3	0	50	278.307	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.86	8.32	-44.66	0	3	-1	53	277.299	2	↓ MOL2 SDF SMILES Flexibase

41248551

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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	11.6	-12.12	0	4	0	57	320.344	4	↓ MOL2 SDF SMILES Flexibase

41248677

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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	11.6	-12.02	0	4	0	57	320.344	4	↓ MOL2 SDF SMILES Flexibase

41498140

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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	10.37	-13.57	0	4	0	63	317.344	4	↓ MOL2 SDF SMILES Flexibase

41498420

Analogs

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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)	3.13	7.86	-17.55	2	5	0	83	335.359	5	↓ MOL2 SDF SMILES Flexibase

41498584

Analogs

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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)	3.13	7.79	-16.31	2	5	0	83	335.359	5	↓ MOL2 SDF SMILES Flexibase

41499011

Analogs

41499015

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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)	4.62	11.95	-13	0	5	0	66	364.397	6	↓ MOL2 SDF SMILES Flexibase

41499015

Analogs

41499011

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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)	4.62	11.95	-12.98	0	5	0	66	364.397	6	↓ MOL2 SDF SMILES Flexibase

41499419

Analogs

41499423

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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)	4.62	11.89	-13.2	0	5	0	66	364.397	6	↓ MOL2 SDF SMILES Flexibase

41499423

Analogs

41499419

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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)	4.62	11.9	-13.21	0	5	0	66	364.397	6	↓ MOL2 SDF SMILES Flexibase

41500075

Analogs

41500079

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Popular Name: ethyl ethyl

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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)	5.00	12.88	-12.66	0	5	0	66	378.424	7	↓ MOL2 SDF SMILES Flexibase

41500079

Analogs

41500075

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Popular Name: ethyl ethyl

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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)	5.00	12.88	-12.63	0	5	0	66	378.424	7	↓ MOL2 SDF SMILES Flexibase

41500488

Analogs

41500492

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Popular Name: ethyl ethyl

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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)	5.00	12.82	-12.9	0	5	0	66	378.424	7	↓ MOL2 SDF SMILES Flexibase

41500492

Analogs

41500488

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Popular Name: ethyl ethyl

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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)	5.00	12.82	-12.88	0	5	0	66	378.424	7	↓ MOL2 SDF SMILES Flexibase

41502468

Analogs

41432292

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Popular Name: isopropyl isopropyl

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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)	5.00	13.01	-13.57	0	5	0	66	378.424	7	↓ MOL2 SDF SMILES Flexibase

41502653

Analogs

41432388

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Popular Name: isopropyl isopropyl

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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)	5.00	12.93	-12.55	0	5	0	66	378.424	7	↓ MOL2 SDF SMILES Flexibase

41502941

Analogs

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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)	6.08	12.73	-8.53	0	3	0	39	346.426	5	↓ MOL2 SDF SMILES Flexibase

41503132

Analogs

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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)	6.08	12.62	-8.11	0	3	0	39	346.426	5	↓ MOL2 SDF SMILES Flexibase

41505041

Analogs

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Popular Name: allyl allyl

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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)	4.91	12.87	-13.53	0	5	0	66	376.408	8	↓ MOL2 SDF SMILES Flexibase

41505243

Analogs

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Popular Name: allyl allyl

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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)	4.91	12.79	-12.43	0	5	0	66	376.408	8	↓ MOL2 SDF SMILES Flexibase

41506088

Analogs

41431146
41431362
41436591
41437612
41248313

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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	11.69	-15.45	0	4	0	57	334.371	5	↓ MOL2 SDF SMILES Flexibase

41506273

Analogs

41431231
41431453
41436697
41437770
41248386

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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	11.61	-14.29	0	4	0	57	334.371	5	↓ MOL2 SDF SMILES Flexibase

41510382

Analogs

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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	9.52	-43.8	2	4	1	55	336.411	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.06	7.8	-44.34	0	4	-1	57	334.395	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.06	10.27	-32.08	1	4	0	58	335.403	4	↓ MOL2 SDF SMILES Flexibase

41510667

Analogs

41514612
41584456

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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	11.15	-40.22	2	4	1	55	364.465	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.82	11.73	-28.09	1	4	0	58	363.457	6	↓ MOL2 SDF SMILES Flexibase

41513647

Analogs

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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)	6.31	13.84	-39.94	2	4	1	55	420.573	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.31	14.52	-26.41	1	4	0	58	419.565	8	↓ MOL2 SDF SMILES Flexibase

41513714

Analogs

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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)	5.93	13.22	-40.56	2	4	1	55	406.546	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.93	13.75	-27.07	1	4	0	58	405.538	8	↓ MOL2 SDF SMILES Flexibase

41584046

Analogs

41584184
41513413

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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	12.03	-43.24	2	4	1	55	378.492	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.50	12.6	-28.82	1	4	0	58	377.484	7	↓ MOL2 SDF SMILES Flexibase

41584079

Analogs

41584221
2360466

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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	11.4	-43.65	2	4	1	55	364.465	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.12	11.96	-29.26	1	4	0	58	363.457	7	↓ MOL2 SDF SMILES Flexibase

41584184

Analogs

41584046
41513413

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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)	6.94	14.08	-42.6	2	4	1	55	420.573	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.94	14.75	-28.84	1	4	0	58	419.565	10	↓ MOL2 SDF SMILES Flexibase

41584221

Analogs

41584079

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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)	6.56	13.55	-42.76	2	4	1	55	406.546	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.56	14.1	-29.21	1	4	0	58	405.538	10	↓ MOL2 SDF SMILES Flexibase

41584331

Analogs

41513157

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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	8.45	-10.94	1	6	0	72	423.509	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.03	7.72	-50.01	0	6	-1	75	422.501	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.03	9.94	-35.01	1	6	0	76	423.509	10	↓ MOL2 SDF SMILES Flexibase

41584456

Analogs

41510667
41514612

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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)	5.82	12.56	-41	2	4	1	55	392.519	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.82	13.22	-27.83	1	4	0	58	391.511	8	↓ MOL2 SDF SMILES Flexibase

41584482

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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)	5.44	11.92	-41.43	2	4	1	55	378.492	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.44	12.56	-29.03	1	4	0	58	377.484	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 225142
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 = 225142 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=225142&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": "225142"        

    });
</script>

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Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations