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ZINC Item

Suppliers, Protomers, & Similar Substances

62977211

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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.41	14.23	-98.24	3	6	72	499.655	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.41	14.83	-34.85	1	6	74	497.639	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.41	12.01	-9.67	1	6	70	497.639	7	↓ MOL2 SDF SMILES Flexibase

62977212

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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	13.54	-100.89	3	6	0	72	485.628	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.04	12.12	-49.07	0	6	-1	73	482.604	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.04	11.36	-9.79	1	6	0	70	483.612	7	↓ MOL2 SDF SMILES Flexibase

41584552

Analogs

41584570
41584573
41584574
41584575
41584581

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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	12.47	-39.26	2	5	1	68	441.551	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.01	10.47	-8.64	1	5	0	67	440.543	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.01	13.23	-33.3	1	5	0	71	440.543	4	↓ MOL2 SDF SMILES Flexibase

41584553

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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	11.87	-39.97	2	5	1	68	445.514	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.72	9.89	-8.55	1	5	0	67	444.506	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.72	12.63	-32.82	1	5	0	71	444.506	4	↓ MOL2 SDF SMILES Flexibase

41584554

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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	12.32	-39.32	2	5	1	68	461.969	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.24	10.35	-8.07	1	5	0	67	460.961	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.24	13.07	-32.23	1	5	0	71	460.961	4	↓ MOL2 SDF SMILES Flexibase

41584555

Analogs

41584569

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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)	5.84	12.68	-41.1	2	5	1	68	496.414	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.84	10.72	-7.01	1	5	0	67	495.406	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.84	13.45	-32.35	1	5	0	71	495.406	4	↓ MOL2 SDF SMILES Flexibase

41584556

Analogs

41584569

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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)	5.19	12.17	-41.35	2	5	1	68	461.969	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.19	10.2	-8.65	1	5	0	67	460.961	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.19	12.94	-34.15	1	5	0	71	460.961	4	↓ MOL2 SDF SMILES Flexibase

41584557

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)	4.68	11.79	-42.15	2	5	1	68	445.514	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.68	9.8	-9.23	1	5	0	67	444.506	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.68	12.54	-35.04	1	5	0	71	444.506	4	↓ MOL2 SDF SMILES Flexibase

41584558

Analogs

41584564
41584565
41584571

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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)	4.57	11.11	-40.33	2	6	1	77	457.55	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.57	9.12	-10.19	1	6	0	76	456.542	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.57	11.86	-34.92	1	6	0	80	456.542	5	↓ MOL2 SDF SMILES Flexibase

41584561

Analogs

41584562
41584574

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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)	4.21	11.01	-44.32	2	7	1	86	487.576	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.21	9	-11.59	1	7	0	85	486.568	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.21	11.77	-36.87	1	7	0	89	486.568	6	↓ MOL2 SDF SMILES Flexibase

41584562

Analogs

41584574
41584561

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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	10.81	-44.26	2	8	1	95	517.602	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.19	8.82	-12.3	1	8	0	94	516.594	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.19	11.57	-34.77	1	8	0	98	516.594	7	↓ MOL2 SDF SMILES Flexibase

41584563

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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)	5.31	12.86	-40.84	2	5	1	68	479.959	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.31	10.24	-10.09	1	5	0	67	478.951	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.31	13.44	-26.65	1	5	0	71	478.951	4	↓ MOL2 SDF SMILES Flexibase

41584564

Analogs

41584565
41584571
41584558

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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	10.45	-42.36	2	7	1	86	487.576	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.60	8.41	-10.74	1	7	0	85	486.568	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.60	11.21	-36.14	1	7	0	89	486.568	6	↓ MOL2 SDF SMILES Flexibase

41584565

Analogs

41584571
41584576
41584589
41584590
41584558

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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	10.42	-36.93	2	7	1	86	487.576	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.60	8.38	-11.34	1	7	0	85	486.568	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.60	11.19	-32.84	1	7	0	89	486.568	6	↓ MOL2 SDF SMILES Flexibase

41584566

Analogs

41584585

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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)	6.07	13.71	-38.86	2	5	1	68	469.605	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.07	11.74	-8.15	1	5	0	67	468.597	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.07	14.48	-32.57	1	5	0	71	468.597	5	↓ MOL2 SDF SMILES Flexibase

41584567

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)	4.50	12.5	-50.36	2	8	1	114	472.521	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.50	10.53	-11.12	1	8	0	112	471.513	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.50	13.26	-39.67	1	8	0	116	471.513	5	↓ MOL2 SDF SMILES Flexibase

41584568

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)	4.73	12.44	-40.58	2	7	1	94	485.56	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.73	10.45	-11.22	1	7	0	93	484.552	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.73	13.21	-33.37	1	7	0	97	484.552	6	↓ MOL2 SDF SMILES Flexibase

41584569

Analogs

41584555
41584556

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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	13.24	-39.9	2	5	1	68	496.414	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.82	10.46	-9.28	1	5	0	67	495.406	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.82	13.82	-25.66	1	5	0	71	495.406	4	↓ MOL2 SDF SMILES Flexibase

41584570

Analogs

41584573
41584574
41584575
41584581
41584582

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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	12.02	-38.99	2	6	1	77	471.577	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.99	10.04	-9.5	1	6	0	76	470.569	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.99	12.79	-33.17	1	6	0	80	470.569	6	↓ MOL2 SDF SMILES Flexibase

41584571

Analogs

41584558
41584564
41584565

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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	12.11	-42.05	2	6	1	77	471.577	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.95	9.85	-10.32	1	6	0	76	470.569	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.95	12.88	-36.14	1	6	0	80	470.569	6	↓ MOL2 SDF SMILES Flexibase

41584573

Analogs

41584574
41584575
41584581
41584582
41584584

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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	11.11	-38.67	2	6	1	77	457.55	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.62	9.14	-9.71	1	6	0	76	456.542	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.62	11.88	-33.07	1	6	0	80	456.542	5	↓ MOL2 SDF SMILES Flexibase

41584574

Analogs

41584575
41584584
41584552
41584561
41584570

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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	11.09	-35.67	2	6	1	77	457.55	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.59	9.13	-10.35	1	6	0	76	456.542	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.59	11.86	-31.26	1	6	0	80	456.542	5	↓ MOL2 SDF SMILES Flexibase

41584575

Analogs

41584581
41584582
41584584
41584552
41584570

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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	11.8	-38.62	2	5	1	68	427.524	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.56	9.83	-8.59	1	5	0	67	426.516	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.56	12.55	-32.89	1	5	0	71	426.516	4	↓ MOL2 SDF SMILES Flexibase

41584576

Analogs

41584589
41584590
41584565

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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	10.27	-42.27	2	8	1	95	517.602	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.19	8.31	-12.42	1	8	0	94	516.594	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.19	11.04	-35.32	1	8	0	98	516.594	7	↓ MOL2 SDF SMILES Flexibase

41584577

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)	5.32	12.26	-41.4	2	5	1	68	506.42	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.32	10.28	-8.57	1	5	0	67	505.412	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.32	13.02	-34.01	1	5	0	71	505.412	4	↓ MOL2 SDF SMILES Flexibase

41584578

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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	11.86	-42.5	2	5	1	68	445.514	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.70	9.89	-8.35	1	5	0	67	444.506	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.70	12.63	-34.52	1	5	0	71	444.506	4	↓ MOL2 SDF SMILES Flexibase

41584579

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)	5.21	12.32	-41.52	2	5	1	68	461.969	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.21	10.35	-7.95	1	5	0	67	460.961	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.21	13.08	-33.91	1	5	0	71	460.961	4	↓ MOL2 SDF SMILES Flexibase

41584580

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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	12.42	-41.61	2	5	1	68	506.42	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.34	10.45	-7.9	1	5	0	67	505.412	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.34	13.18	-33.89	1	5	0	71	505.412	4	↓ MOL2 SDF SMILES Flexibase

41584581

Analogs

41584584
41584552
41584570
41584573
41584575

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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	12.45	-39.35	2	5	1	68	441.551	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.99	10.45	-8.49	1	5	0	67	440.543	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.99	13.22	-33.27	1	5	0	71	440.543	4	↓ MOL2 SDF SMILES Flexibase

41584582

Analogs

41584584
41584552
41584570
41584573
41584575

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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)	4.96	12.36	-39.35	2	5	1	68	441.551	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.96	10.12	-8.8	1	5	0	67	440.543	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.96	13.13	-33.09	1	5	0	71	440.543	4	↓ MOL2 SDF SMILES Flexibase

41584584

Analogs

41584552
41584570
41584573
41584574
41584575

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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)	5.47	13.22	-39.33	2	5	1	68	455.578	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.47	11.23	-8.48	1	5	0	67	454.57	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.47	13.99	-33.08	1	5	0	71	454.57	5	↓ MOL2 SDF SMILES Flexibase

41584585

Analogs

41584566

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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)	6.27	14.12	-38.81	2	5	1	68	483.632	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.27	12.11	-8.29	1	5	0	67	482.624	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.27	14.89	-32.46	1	5	0	71	482.624	5	↓ MOL2 SDF SMILES Flexibase

41584586

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)	4.52	12.51	-45.18	2	8	1	114	472.521	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.52	10.54	-11.02	1	8	0	112	471.513	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.52	13.27	-35.07	1	8	0	116	471.513	5	↓ MOL2 SDF SMILES Flexibase

41584587

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)	5.37	12.42	-39.18	2	5	1	68	506.42	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.37	10.45	-7.94	1	5	0	67	505.412	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.37	13.19	-32	1	5	0	71	505.412	4	↓ MOL2 SDF SMILES Flexibase

41584588

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)	5.84	12.77	-42.17	2	5	1	68	496.414	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.84	10.8	-7.78	1	5	0	67	495.406	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.84	13.54	-33.34	1	5	0	71	495.406	4	↓ MOL2 SDF SMILES Flexibase

41584589

Analogs

41584590
41584565
41584576

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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	11.09	-44.15	2	7	1	86	487.576	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.38	9.13	-10.91	1	7	0	85	486.568	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.38	11.86	-36.58	1	7	0	89	486.568	6	↓ MOL2 SDF SMILES Flexibase

41584590

Analogs

41584565
41584576
41584589

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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)	4.39	11.08	-45.97	2	8	1	95	517.602	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.39	9.03	-11.51	1	8	0	94	516.594	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.39	11.84	-37.42	1	8	0	98	516.594	7	↓ MOL2 SDF SMILES Flexibase

41584602

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)	4.66	12.17	-39.4	2	6	1	71	470.593	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.66	10.16	-10.06	1	6	0	70	469.585	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.66	12.98	-34.55	1	6	0	74	469.585	5	↓ MOL2 SDF SMILES Flexibase

41584605

Analogs

41584623
41584627
41584637

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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	11.82	-39.68	2	5	1	68	427.524	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.63	10.59	-46.18	0	5	-1	69	425.508	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.63	12.57	-33.65	1	5	0	71	426.516	4	↓ MOL2 SDF SMILES Flexibase

41584606

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)	4.35	11.29	-42.85	2	5	1	68	431.487	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.35	10.08	-44.9	0	5	-1	69	429.471	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.35	9.42	-8.56	1	5	0	67	430.479	4	↓ MOL2 SDF SMILES Flexibase

41584607

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)	4.86	11.74	-42.26	2	5	1	68	447.942	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.86	10.52	-44.46	0	5	-1	69	445.926	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.86	9.88	-8.06	1	5	0	67	446.934	4	↓ MOL2 SDF SMILES Flexibase

41584608

Analogs

41584622

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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)	5.47	12.15	-45.1	2	5	1	68	482.387	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.47	10.94	-41.64	0	5	-1	69	480.371	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.47	12.83	-34.66	1	5	0	71	481.379	4	↓ MOL2 SDF SMILES Flexibase

41584609

Analogs

41584622

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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)	4.81	11.61	-43.76	2	5	1	68	447.942	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.81	10.11	-45.62	0	5	-1	69	445.926	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.81	9.35	-9.12	1	5	0	67	446.934	4	↓ MOL2 SDF SMILES Flexibase

41584610

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)	4.30	11.2	-44.71	2	5	1	68	431.487	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.30	9.72	-46.23	0	5	-1	69	429.471	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.30	8.96	-9.73	1	5	0	67	430.479	4	↓ MOL2 SDF SMILES Flexibase

41584611

Analogs

41584617
41584624

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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	10.53	-42.54	2	6	1	77	443.523	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.19	9.03	-48.88	0	6	-1	79	441.507	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.19	11.3	-36.66	1	6	0	80	442.515	5	↓ MOL2 SDF SMILES Flexibase

41584614

Analogs

41584615
41584626

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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)	3.83	10.35	-45.64	2	7	1	86	473.549	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.83	9.09	-47.73	0	7	-1	88	471.533	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.83	11.12	-38.17	1	7	0	89	472.541	6	↓ MOL2 SDF SMILES Flexibase

41584615

Analogs

41584626
41584614

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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)	3.82	10.17	-44.7	2	8	1	95	503.575	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.82	8.84	-46.65	0	8	-1	97	501.559	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.82	8.09	-12.63	1	8	0	94	502.567	7	↓ MOL2 SDF SMILES Flexibase

41584616

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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	12.2	-40.96	2	5	1	68	465.932	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.93	10.22	-46.57	0	5	-1	69	463.916	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.93	9.45	-9.94	1	5	0	67	464.924	4	↓ MOL2 SDF SMILES Flexibase

41584617

Analogs

41584624
41584611

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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)	4.22	9.81	-43.82	2	7	1	86	473.549	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.22	8.44	-47.98	0	7	-1	88	471.533	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.22	10.58	-37.42	1	7	0	89	472.541	6	↓ MOL2 SDF SMILES Flexibase

41584618

Analogs

41584628
41584642
41584643

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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)	4.22	9.78	-37.89	2	7	1	86	473.549	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.22	8.41	-50.38	0	7	-1	88	471.533	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.22	7.65	-11.39	1	7	0	85	472.541	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 325143
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 = 325143 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=325143&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": "325143"        

    });
</script>

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