ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

62977214

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)	5.45	13.97	-102.71	3	6	0	63	513.682	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.45	12.14	-45.65	0	6	-1	63	510.658	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.45	14.42	-29.76	1	6	0	64	511.666	8	↓ MOL2 SDF SMILES Flexibase

62977215

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)	5.08	13.32	-103.44	3	6	0	63	499.655	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.08	11.49	-44.72	0	6	-1	63	496.631	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.08	10.92	-9.83	1	6	0	60	497.639	8	↓ MOL2 SDF SMILES Flexibase

41584824

Analogs

41584846
41584854
41513839
41513862
41513889

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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)	5.05	12.24	-44.24	2	5	1	58	455.578	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.05	10.51	-43.28	0	5	-1	60	453.562	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.05	12.2	-45.35	2	5	1	58	455.578	5	↓ MOL2 SDF SMILES Flexibase

41584825

Analogs

20591118
37857518
41514821

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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	11.63	-45.64	2	5	1	58	459.541	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.76	9.9	-41.78	0	5	-1	60	457.525	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.76	11.59	-45.64	2	5	1	58	459.541	5	↓ MOL2 SDF SMILES Flexibase

41584826

Analogs

41513842
41514824
41514032

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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)	5.28	12.08	-44.94	2	5	1	58	475.996	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.28	10.36	-41.28	0	5	-1	60	473.98	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.28	12.04	-45.17	2	5	1	58	475.996	5	↓ MOL2 SDF SMILES Flexibase

41584827

Analogs

41584841
41513845
41514827
41514035
41514863

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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)	5.88	12.5	-48.23	2	5	1	58	510.441	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.88	10.78	-38.12	0	5	-1	60	508.425	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.88	12.47	-46.77	2	5	1	58	510.441	5	↓ MOL2 SDF SMILES Flexibase

41584828

Analogs

41584841
41513848
41514830
41514863
41513859

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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	11.99	-48.24	2	5	1	58	475.996	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.23	10.27	-41.26	0	5	-1	60	473.98	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.23	11.96	-47.85	2	5	1	58	475.996	5	↓ MOL2 SDF SMILES Flexibase

41584829

Analogs

20589939
41514833

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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)	4.71	11.61	-49.07	2	5	1	58	459.541	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.71	9.89	-41.81	0	5	-1	60	457.525	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.71	11.57	-48.67	2	5	1	58	459.541	5	↓ MOL2 SDF SMILES Flexibase

41584830

Analogs

41584836
41584843
20590598
41514869
37857484

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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)	4.61	10.93	-46.98	2	6	1	67	471.577	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.61	9.2	-44.71	0	6	-1	69	469.561	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.61	10.88	-47.86	2	6	1	67	471.577	6	↓ MOL2 SDF SMILES Flexibase

41584833

Analogs

41584834
20590406
20573435
41514842
37857488

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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	10.79	-50.44	2	7	1	77	501.603	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.24	9.07	-44.22	0	7	-1	78	499.587	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.24	10.76	-50.42	2	7	1	77	501.603	7	↓ MOL2 SDF SMILES Flexibase

41584834

Analogs

20589380

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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)	4.23	10.53	-49.85	2	8	1	86	531.629	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.23	8.79	-43.31	0	8	-1	87	529.613	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.23	10.48	-49.77	2	8	1	86	531.629	8	↓ MOL2 SDF SMILES Flexibase

41584835

Analogs

41513850
41514845
41514041

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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	12.07	-42.17	2	5	1	58	493.986	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.34	10.34	-44.5	0	5	-1	60	491.97	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.34	12.02	-46.48	2	5	1	58	493.986	5	↓ MOL2 SDF SMILES Flexibase

41584836

Analogs

41584843
20590598
41584830
41514869

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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	10.22	-49.28	2	7	1	77	501.603	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.64	8.51	-44.5	0	7	-1	78	499.587	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.64	10.19	-49.48	2	7	1	77	501.603	7	↓ MOL2 SDF SMILES Flexibase

41584837

Analogs

41514851
41514047

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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	10.21	-42.87	2	7	1	77	501.603	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.64	8.48	-47.05	0	7	-1	78	499.587	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.64	10.18	-46.32	2	7	1	77	501.603	7	↓ MOL2 SDF SMILES Flexibase

41584838

Analogs

41584857
41513853
41513892
41514854
41514909

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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)	6.11	13.48	-44.49	2	5	1	58	483.632	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.11	11.75	-42.9	0	5	-1	60	481.616	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.11	13.44	-45.26	2	5	1	58	483.632	6	↓ MOL2 SDF SMILES Flexibase

41584839

Analogs

41513856
41514857
41514053

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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)	4.53	12.28	-56.62	2	8	1	104	486.548	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.53	10.55	-40.33	0	8	-1	106	484.532	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.53	12.24	-53.61	2	8	1	104	486.548	6	↓ MOL2 SDF SMILES Flexibase

41584840

Analogs

20590553
37857541

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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)	4.77	12.21	-50.85	2	7	1	84	499.587	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.77	10.48	-42.67	0	7	-1	86	497.571	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.77	12.16	-49.89	2	7	1	84	499.587	7	↓ MOL2 SDF SMILES Flexibase

41584841

Analogs

41584827
41584828
41514863
41513859
41513848

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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)	5.86	12.45	-41.54	2	5	1	58	510.441	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.86	10.72	-43.11	0	5	-1	60	508.425	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.86	12.4	-45.43	2	5	1	58	510.441	5	↓ MOL2 SDF SMILES Flexibase

41584842

Analogs

41584846
41514874

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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	11.8	-44.09	2	6	1	67	485.604	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.03	10.08	-43.44	0	6	-1	69	483.588	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.03	11.76	-47.21	2	6	1	67	485.604	7	↓ MOL2 SDF SMILES Flexibase

41584843

Analogs

20590598
41584830
41584836

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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)	4.98	11.87	-46.07	2	6	1	67	485.604	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.98	10.14	-44.63	0	6	-1	69	483.588	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.98	11.83	-47.2	2	6	1	67	485.604	7	↓ MOL2 SDF SMILES Flexibase

41584845

Analogs

41584846
41514874

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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)	4.65	10.89	-47.21	2	6	1	67	471.577	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.65	9.16	-43.64	0	6	-1	69	469.561	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.65	10.85	-47.96	2	6	1	67	471.577	6	↓ MOL2 SDF SMILES Flexibase

41584846

Analogs

20589935
41514874
41584824

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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	10.86	-40.97	2	6	1	67	471.577	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.63	9.13	-46.39	0	6	-1	69	469.561	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.63	10.82	-44.78	2	6	1	67	471.577	6	↓ MOL2 SDF SMILES Flexibase

41584847

Analogs

41513839
41513862
41513889
41514818
41514866

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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)	4.60	11.56	-44.33	2	5	1	58	441.551	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.60	9.83	-43.06	0	5	-1	60	439.535	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.60	11.52	-45.45	2	5	1	58	441.551	5	↓ MOL2 SDF SMILES Flexibase

41584848

Analogs

41584861
41584862
41514880
41513868
20573429

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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)	4.23	10.05	-47.71	2	8	1	86	531.629	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.23	8.31	-45.93	0	8	-1	87	529.613	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.23	9.98	-48.78	2	8	1	86	531.629	8	↓ MOL2 SDF SMILES Flexibase

41584849

Analogs

41513874
41514886
41514071

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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	12.09	-48.3	2	5	1	58	520.447	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.36	10.36	-41.04	0	5	-1	60	518.431	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.36	12.04	-47.91	2	5	1	58	520.447	5	↓ MOL2 SDF SMILES Flexibase

41584850

Analogs

41514889
41514074

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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	11.64	-48.57	2	5	1	58	459.541	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.74	9.92	-40.33	0	5	-1	60	457.525	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.74	11.6	-47.95	2	5	1	58	459.541	5	↓ MOL2 SDF SMILES Flexibase

41584851

Analogs

41513877
41514892
41514076

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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	12.1	-47.67	2	5	1	58	475.996	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.25	10.37	-40.31	0	5	-1	60	473.98	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.25	12.05	-47.18	2	5	1	58	475.996	5	↓ MOL2 SDF SMILES Flexibase

41584852

Analogs

20591415
41513880
41514895

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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)	5.38	12.2	-47.71	2	5	1	58	520.447	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.38	10.47	-40.24	0	5	-1	60	518.431	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.38	12.16	-47.17	2	5	1	58	520.447	5	↓ MOL2 SDF SMILES Flexibase

41584853

Analogs

41513883
41514898
41514079

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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	12.23	-44.29	2	5	1	58	455.578	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.02	10.5	-42.8	0	5	-1	60	453.562	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.02	12.19	-45.31	2	5	1	58	455.578	5	↓ MOL2 SDF SMILES Flexibase

41584854

Analogs

41514901
41513886
41514082
41514866
41514872

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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	12.13	-43.57	2	5	1	58	455.578	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.00	10.4	-42.99	0	5	-1	60	453.562	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.00	12.08	-44.94	2	5	1	58	455.578	5	↓ MOL2 SDF SMILES Flexibase

41584856

Analogs

41513839
41513862
41513889
41514818
41514866

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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	13.01	-44.19	2	5	1	58	469.605	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.51	11.28	-43.07	0	5	-1	60	467.589	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.51	12.96	-45.23	2	5	1	58	469.605	6	↓ MOL2 SDF SMILES Flexibase

41584857

Analogs

41584838
41513853
41513892
41514854
41514909

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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)	6.30	13.88	-44.41	2	5	1	58	497.659	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.30	12.16	-43.02	0	5	-1	60	495.643	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.30	13.84	-45.21	2	5	1	58	497.659	6	↓ MOL2 SDF SMILES Flexibase

41584858

Analogs

41513895
41514912
41514091

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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	12.28	-51.14	2	8	1	104	486.548	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.56	10.55	-41.85	0	8	-1	106	484.532	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.56	12.23	-49.11	2	8	1	104	486.548	6	↓ MOL2 SDF SMILES Flexibase

41584859

Analogs

41513898
41514915
41514094

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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	12.2	-45.18	2	5	1	58	520.447	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.41	10.47	-41.08	0	5	-1	60	518.431	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.41	12.16	-45.35	2	5	1	58	520.447	5	↓ MOL2 SDF SMILES Flexibase

41584860

Analogs

41513901
41514918
41514097

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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)	5.88	12.55	-48.32	2	5	1	58	510.441	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.88	10.83	-39.04	0	5	-1	60	508.425	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.88	12.51	-46.99	2	5	1	58	510.441	5	↓ MOL2 SDF SMILES Flexibase

41584861

Analogs

41584862
41584848
20573429
41514921
41514924

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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	10.92	-50.73	2	7	1	77	501.603	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.42	9.2	-43.2	0	7	-1	78	499.587	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.42	10.89	-50.26	2	7	1	77	501.603	7	↓ MOL2 SDF SMILES Flexibase

41584862

Analogs

41584848
41584861
20573429
41514921
41514924

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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	10.86	-52.98	2	8	1	86	531.629	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.43	9.14	-42.98	0	8	-1	87	529.613	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.43	10.83	-51.82	2	8	1	86	531.629	8	↓ MOL2 SDF SMILES Flexibase

41584872

Analogs

41513939
41514963
41514130

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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	11.98	-44.73	2	6	1	61	484.62	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.70	10.27	-45.82	0	6	-1	63	482.604	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.70	12.52	-30.05	1	6	0	64	483.612	6	↓ MOL2 SDF SMILES Flexibase

41584875

Analogs

41584907
41514980
22468131

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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	11.59	-44.58	2	5	1	58	441.551	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.67	9.86	-42.38	0	5	-1	60	439.535	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.67	12.16	-28.79	1	5	0	61	440.543	5	↓ MOL2 SDF SMILES Flexibase

41584876

Analogs

36066029
36066035

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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)	4.38	10.64	-43.44	2	5	1	58	445.514	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.38	9.18	-41.78	0	5	-1	60	443.498	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.38	11.45	-27.83	1	5	0	61	444.506	5	↓ MOL2 SDF SMILES Flexibase

41584877

Analogs

36066037
36066030
22468233

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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)	4.90	11.13	-42.26	2	5	1	58	461.969	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.90	9.63	-41.18	0	5	-1	60	459.953	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.90	11.9	-27.19	1	5	0	61	460.961	5	↓ MOL2 SDF SMILES Flexibase

41584878

Analogs

37857708
22772710
37857642
37857643
22802370

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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	11.54	-43.74	2	5	1	58	496.414	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.50	10.05	-37.64	0	5	-1	60	494.398	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.50	12.31	-27.65	1	5	0	61	495.406	5	↓ MOL2 SDF SMILES Flexibase

41584879

Analogs

41584892
36066031
36066038
41514972

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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)	4.85	11.02	-45.11	2	5	1	58	461.969	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.85	9.53	-40.64	0	5	-1	60	459.953	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.85	11.8	-29.05	1	5	0	61	460.961	5	↓ MOL2 SDF SMILES Flexibase

41584880

Analogs

36066039
36066032
22468245

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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)	4.34	10.63	-45.91	2	5	1	58	445.514	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.34	9.15	-41.15	0	5	-1	60	443.498	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.34	11.41	-29.9	1	5	0	61	444.506	5	↓ MOL2 SDF SMILES Flexibase

41584881

Analogs

41584887
41584894
36066040
36066042
37857697

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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)	4.23	10.29	-46.63	2	6	1	67	457.55	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.23	8.56	-43.85	0	6	-1	69	455.534	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.23	10.86	-31.4	1	6	0	70	456.542	6	↓ MOL2 SDF SMILES Flexibase

41584884

Analogs

41584885
37857371
37857709
22934488

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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)	3.87	10.14	-50.31	2	7	1	77	487.576	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.87	8.41	-43.3	0	7	-1	78	485.56	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.87	10.7	-32.98	1	7	0	79	486.568	7	↓ MOL2 SDF SMILES Flexibase

41584885

Analogs

41584884
37857371
37857709
22934488

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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)	3.85	9.88	-50.26	2	8	1	86	517.602	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.85	8.14	-42.35	0	8	-1	87	515.586	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.85	10.46	-30.46	1	8	0	89	516.594	8	↓ MOL2 SDF SMILES Flexibase

41584886

Analogs

20519225

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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	10.91	-45.1	2	5	1	58	479.959	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.97	9.42	-43.47	0	5	-1	60	477.943	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.97	11.67	-27.57	1	5	0	61	478.951	5	↓ MOL2 SDF SMILES Flexibase

41584887

Analogs

41584894
41584881

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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	9.59	-48.84	2	7	1	77	487.576	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.26	7.87	-43.59	0	7	-1	78	485.56	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.26	10.17	-32.63	1	7	0	79	486.568	7	↓ MOL2 SDF SMILES Flexibase

41584888

Analogs

36066043
22934486

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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	9.57	-42.87	2	7	1	77	487.576	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.26	7.85	-46.27	0	7	-1	78	485.56	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.26	10.14	-28.62	1	7	0	79	486.568	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 325149
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 = 325149 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=325149&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": "325149"        

    });
</script>

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