ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

62977216

Analogs

41585071
41585089
41585092
41585094
41585101

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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)	5.75	14.38	-82.58	3	6	0	63	499.655	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.75	12.05	-9.99	1	6	0	60	497.639	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.75	12.83	-45.37	0	6	-1	63	496.631	7	↓ MOL2 SDF SMILES Flexibase

62977217

Analogs

41585142
41585145
41585147
41585175
41585766

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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	11.8	-44.9	2	6	0	61	484.62	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.37	11.68	-10.37	1	6	0	60	483.612	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.37	12.27	-44.66	0	6	-1	63	482.604	7	↓ MOL2 SDF SMILES Flexibase

62977218

Analogs

41585239
41585241
41585258
41585259

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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)	6.40	12.97	-41.17	2	6	0	61	533.092	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.40	12.83	-10.28	1	6	0	60	532.084	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.40	13.43	-45.33	0	6	-1	63	531.076	7	↓ MOL2 SDF SMILES Flexibase

62977219

Analogs

41585279
41585292
41585296
41585299

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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)	6.03	12.31	-44.6	2	6	0	61	519.065	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.03	12.78	-44.72	0	6	-1	63	517.049	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.03	12.91	-60.49	1	6	0	64	518.057	7	↓ MOL2 SDF SMILES Flexibase

62977220

Analogs

41585372
41585384
41585392
41585393

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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	15.19	-76.58	3	6	0	63	517.645	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.87	12.84	-10.49	1	6	0	60	515.629	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.87	13.41	-50.1	0	6	-1	63	514.621	7	↓ MOL2 SDF SMILES Flexibase

62977221

Analogs

41585419
41585420
41585437
41585440
41585442

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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)	5.49	12.31	-46.28	2	6	0	61	502.61	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.49	12.19	-10.56	1	6	0	60	501.602	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.49	12.78	-49.19	0	6	-1	63	500.594	7	↓ MOL2 SDF SMILES Flexibase

62977222

Analogs

41585072
41585525
41585526
41585542

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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)	5.91	14.75	-82.76	3	6	0	63	517.645	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.91	12.97	-44.06	0	6	-1	63	514.621	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.91	12.38	-11.1	1	6	0	60	515.629	7	↓ MOL2 SDF SMILES Flexibase

62977223

Analogs

41585574
41585591
41585594
41585605
41585623

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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	11.87	-42.12	2	6	0	61	502.61	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.54	12.32	-43.39	0	6	-1	63	500.594	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.54	11.75	-11.38	1	6	0	60	501.602	7	↓ MOL2 SDF SMILES Flexibase

62977224

Analogs

41585678
41585695
41585698
41585699
41585700

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.81	13.99	-78.97	3	7	72	529.681	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.81	14.43	-33.88	1	7	73	527.665	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.81	11.6	-11.61	1	7	69	527.665	8	↓ MOL2 SDF SMILES Flexibase

62977225

Analogs

41585175
41585721
41585738
41585741
41585743

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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)	5.43	10.82	-42.62	2	7	0	71	514.646	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.43	10.69	-11.55	1	7	0	69	513.638	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.43	11.45	-45.44	0	7	-1	72	512.63	8	↓ MOL2 SDF SMILES Flexibase

71389186

Analogs

41585080
41585081
41585687
41585699

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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	10.75	-56.81	2	9	1	95	547.628	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.58	9.09	-46	0	9	-1	97	545.612	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.58	11.31	-38.41	1	9	0	98	546.62	8	↓ MOL2 SDF SMILES Flexibase

41585071

Analogs

41585089
41585092
41585094
41585101
41585103

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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	12.78	-47.8	2	5	1	58	441.551	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.34	13.55	-28.91	1	5	0	61	440.543	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.34	10.58	-8.93	1	5	0	57	440.543	4	↓ MOL2 SDF SMILES Flexibase

41585072

Analogs

41585525
41585526
41585542
41585545
41585547

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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	12.16	-49.67	2	5	1	58	445.514	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.06	12.93	-29.6	1	5	0	61	444.506	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.06	9.97	-9.27	1	5	0	57	444.506	4	↓ MOL2 SDF SMILES Flexibase

41585073

Analogs

41585680

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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)	5.57	12.61	-49.07	2	5	1	58	461.969	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.57	13.38	-28.99	1	5	0	61	460.961	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.57	10.42	-8.7	1	5	0	57	460.961	4	↓ MOL2 SDF SMILES Flexibase

41585074

Analogs

41585088
41585681

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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)	6.18	13.4	-50.79	2	5	1	58	496.414	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.18	11.74	-38.24	0	5	-1	60	494.398	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.18	13.96	-30.7	1	5	0	61	495.406	4	↓ MOL2 SDF SMILES Flexibase

41585075

Analogs

41585088
41585682
41585694

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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)	5.53	12.89	-50.83	2	5	1	58	461.969	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.53	10.64	-9.61	1	5	0	57	460.961	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.53	11.23	-41.35	0	5	-1	60	459.953	4	↓ MOL2 SDF SMILES Flexibase

41585076

Analogs

41585530
41585683

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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	12.5	-51.79	2	5	1	58	445.514	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.01	10.84	-41.92	0	5	-1	60	443.498	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.01	13.06	-33.18	1	5	0	61	444.506	4	↓ MOL2 SDF SMILES Flexibase

41585077

Analogs

41585083
41585090
41585684
41585689
41585696

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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	11.82	-49.62	2	6	1	67	457.55	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.91	10.16	-44.74	0	6	-1	69	455.534	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.91	12.38	-32.82	1	6	0	70	456.542	5	↓ MOL2 SDF SMILES Flexibase

41585080

Analogs

41585081
41585093
41585687
71389186

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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)	4.54	11.31	-53.66	2	7	1	77	487.576	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.54	9.89	-43.8	0	7	-1	78	485.56	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.54	12.08	-33.01	1	7	0	79	486.568	6	↓ MOL2 SDF SMILES Flexibase

41585081

Analogs

41585093
41585687
71389186
41585080

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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	11.15	-54.87	2	8	1	86	517.602	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.53	9.7	-45.07	0	8	-1	87	515.586	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.53	11.91	-35.12	1	8	0	89	516.594	7	↓ MOL2 SDF SMILES Flexibase

41585082

Analogs

41585535
41585688

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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	12.63	-46.09	2	5	1	58	479.959	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.64	11.18	-43.98	0	5	-1	60	477.943	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.64	13.4	-29.05	1	5	0	61	478.951	4	↓ MOL2 SDF SMILES Flexibase

41585083

Analogs

41585090
41585108
41585684
41585689
41585696

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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)	4.94	11.12	-51.81	2	7	1	77	487.576	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.94	9.46	-44.43	0	7	-1	78	485.56	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.94	11.68	-34.17	1	7	0	79	486.568	6	↓ MOL2 SDF SMILES Flexibase

41585084

Analogs

41585095
41585108
41585690

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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)	4.94	11.11	-45.83	2	7	1	77	487.576	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.94	9.45	-47.12	0	7	-1	78	485.56	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.94	11.67	-30.32	1	7	0	79	486.568	6	↓ MOL2 SDF SMILES Flexibase

41585085

Analogs

41585089
41585092
41585094
41585103
41585104

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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)	6.41	13.9	-46.46	2	5	1	58	469.605	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.41	12.46	-42.83	0	5	-1	60	467.589	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.41	14.67	-28.94	1	5	0	61	468.597	5	↓ MOL2 SDF SMILES Flexibase

41585086

Analogs

41585692

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.83	12.8	-59.46	2	8	1	104	472.521	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.83	11.37	-39.66	0	8	-1	106	470.505	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.83	13.57	-35.51	1	8	0	107	471.513	5	↓ MOL2 SDF SMILES Flexibase

41585087

Analogs

41585693

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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)	5.07	12.62	-53.56	2	7	1	84	485.56	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.07	11.17	-45.12	0	7	-1	86	483.544	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.07	13.39	-34.94	1	7	0	87	484.552	6	↓ MOL2 SDF SMILES Flexibase

41585088

Analogs

41585682
41585694
41585074
41585075

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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)	6.16	13.32	-45.03	2	5	1	58	496.414	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.16	11.67	-43.05	0	5	-1	60	494.398	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.16	13.88	-29.57	1	5	0	61	495.406	4	↓ MOL2 SDF SMILES Flexibase

41585089

Analogs

41585092
41585093
41585094
41585101
41585103

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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)	5.33	12.34	-50.14	2	6	1	67	471.577	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.33	10.91	-43.1	0	6	-1	69	469.561	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.33	13.1	-30.44	1	6	0	70	470.569	6	↓ MOL2 SDF SMILES Flexibase

41585090

Analogs

41585684
41585689
41585696
41585077
41585083

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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	12.31	-50.11	2	6	1	67	471.577	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.28	10.88	-44.01	0	6	-1	69	469.561	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.28	13.08	-31.36	1	6	0	70	470.569	6	↓ MOL2 SDF SMILES Flexibase

41585092

Analogs

41585093
41585094
41585101
41585103
41585104

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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	11.41	-50.47	2	6	1	67	457.55	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.95	9.22	-9.93	1	6	0	66	456.542	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.95	9.98	-43.34	0	6	-1	69	455.534	5	↓ MOL2 SDF SMILES Flexibase

41585093

Analogs

41585094
41585103
41585121
41585699
41585080

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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)	4.93	11.39	-45.29	2	6	1	67	457.55	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.93	12.15	-27.73	1	6	0	70	456.542	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.93	9.2	-11.04	1	6	0	66	456.542	5	↓ MOL2 SDF SMILES Flexibase

41585094

Analogs

41585101
41585103
41585104
41585121
41585678

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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	12.1	-48.05	2	5	1	58	427.524	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.90	12.87	-29.14	1	5	0	61	426.516	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.90	9.9	-8.97	1	5	0	57	426.516	4	↓ MOL2 SDF SMILES Flexibase

41585095

Analogs

41585108
41585109
41585710
41585084

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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	10.93	-51.22	2	8	1	86	517.602	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.53	11.49	-33	1	8	0	89	516.594	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.53	9.25	-45.79	0	8	-1	87	515.586	7	↓ MOL2 SDF SMILES Flexibase

41585096

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)	5.66	12.98	-51.05	2	5	1	58	506.42	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.66	13.54	-32.26	1	5	0	61	505.412	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.66	10.72	-9.53	1	5	0	57	505.412	4	↓ MOL2 SDF SMILES Flexibase

41585097

Analogs

41585549
41585701

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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)	5.04	12.17	-51.84	2	5	1	58	445.514	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.04	10.73	-39.83	0	5	-1	60	443.498	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.04	12.93	-30.65	1	5	0	61	444.506	4	↓ MOL2 SDF SMILES Flexibase

41585098

Analogs

41585702

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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)	5.55	12.62	-50.9	2	5	1	58	461.969	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.55	10.42	-8.1	1	5	0	57	460.961	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.55	11.18	-39.85	0	5	-1	60	459.953	4	↓ MOL2 SDF SMILES Flexibase

41585099

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)	5.68	12.72	-50.95	2	5	1	58	506.42	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.68	10.52	-8.05	1	5	0	57	505.412	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.68	11.29	-39.77	0	5	-1	60	504.404	4	↓ MOL2 SDF SMILES Flexibase

41585100

Analogs

41585703

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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)	5.32	12.76	-47.84	2	5	1	58	441.551	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.32	10.57	-8.79	1	5	0	57	440.543	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.32	11.34	-42.54	0	5	-1	60	439.535	4	↓ MOL2 SDF SMILES Flexibase

41585101

Analogs

41585103
41585121
41585704
62977216
41585071

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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)	5.30	12.99	-48.38	2	5	1	58	441.551	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.30	10.74	-9.29	1	5	0	57	440.543	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.30	11.33	-43.03	0	5	-1	60	439.535	4	↓ MOL2 SDF SMILES Flexibase

41585103

Analogs

41585104
41585121
41585678
41585695
41585698

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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)	5.81	13.55	-47.67	2	5	1	58	455.578	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.81	11.35	-8.77	1	5	0	57	454.57	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.81	12.11	-42.93	0	5	-1	60	453.562	5	↓ MOL2 SDF SMILES Flexibase

41585104

Analogs

41585121
41585691
41585707
41585085
41585089

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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)	6.60	14.31	-46.45	2	5	1	58	483.632	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.60	12.09	-8.87	1	5	0	57	482.624	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.60	12.86	-42.84	0	5	-1	60	481.616	5	↓ MOL2 SDF SMILES Flexibase

41585105

Analogs

41585708

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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	12.7	-54.99	2	8	1	104	472.521	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.86	10.49	-12.09	1	8	0	103	471.513	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.86	11.25	-42.17	0	8	-1	106	470.505	5	↓ MOL2 SDF SMILES Flexibase

41585106

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)	5.70	12.72	-49.05	2	5	1	58	506.42	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.70	10.53	-8.63	1	5	0	57	505.412	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.70	11.29	-41.16	0	5	-1	60	504.404	4	↓ MOL2 SDF SMILES Flexibase

41585107

Analogs

41585709

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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)	6.18	13.42	-51.99	2	5	1	58	496.414	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.18	11.17	-8.66	1	5	0	57	495.406	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.18	11.76	-39.12	0	5	-1	60	494.398	4	↓ MOL2 SDF SMILES Flexibase

41585108

Analogs

41585109
41585690
41585710
41585095
41585084

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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	11.8	-53.22	2	7	1	77	487.576	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.72	9.56	-12.09	1	7	0	75	486.568	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.72	10.14	-43.67	0	7	-1	78	485.56	6	↓ MOL2 SDF SMILES Flexibase

41585109

Analogs

41585710
41585095
41585108

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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	11.74	-55.45	2	8	1	86	517.602	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.72	9.5	-12.51	1	8	0	85	516.594	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.72	10.1	-43.32	0	8	-1	87	515.586	7	↓ MOL2 SDF SMILES Flexibase

41585121

Analogs

41585678
41585695
62977216
41585071
41585085

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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	12.36	-47.44	2	6	1	61	470.593	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.00	13.16	-31.11	1	6	0	64	469.585	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.00	10.19	-10.43	1	6	0	60	469.585	5	↓ MOL2 SDF SMILES Flexibase

41585124

Analogs

41585142
41585145
41585147
41585157
41585175

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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	9.93	-9.05	1	5	0	57	426.516	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.97	10.7	-42.19	0	5	-1	60	425.508	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.97	12.89	-29.28	1	5	0	61	426.516	4	↓ MOL2 SDF SMILES Flexibase

41585125

Analogs

41585574
41585591
41585594
41585596
41585722

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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)	4.68	9.61	-9.54	1	5	0	57	430.479	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.68	10.21	-40.87	0	5	-1	60	429.471	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.68	11.85	-49.07	2	5	1	58	431.487	4	↓ MOL2 SDF SMILES Flexibase

41585126

Analogs

41585723

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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	10.06	-9.03	1	5	0	57	446.934	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.20	10.66	-40.37	0	5	-1	60	445.926	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.20	12.3	-48.48	2	5	1	58	447.942	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 325152
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 = 325152 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=325152&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": "325152"        

    });
</script>

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