ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

2789908

Analogs

2792273

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-(3,5-dimethyl-1,2,4-triazol-4-yl)-[3-[(4-iodophenoxy)methyl]-4-methoxy-benzylidene]amine (E)-(3,5-dimethyl-1,2,4-triazol-…

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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)	3.79	11.77	-11.9	0	6	0	62	462.291	6	↓ MOL2 SDF SMILES Flexibase

2790023

Analogs

2791880

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-[3-(difluoromethyl)-5-(methylthio)-1,2,4-triazol-4-yl]-[3-[(2,4-difluorophenoxy)methyl]-4-methox (E)-[3-(difluoromethyl)-5-(methy…

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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	11.33	-13.02	0	6	0	62	440.422	8	↓ MOL2 SDF SMILES Flexibase

2790058

Analogs

2790338
2790373
2790375
2791202
2791451

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[5-[(E)-[3-(difluoromethyl)-5-(methylthio)-1,2,4-triazol-4-yl]iminomethyl]-2-methoxy-benzyl]oxyben 4-[5-[(E)-[3-(difluoromethyl)-5-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.85	11.66	-16.02	0	7	0	85	429.452	8	↓ MOL2 SDF SMILES Flexibase

2790296

Analogs

2790876
2791600
2791843
2790158

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-[3-[(4-bromophenoxy)methyl]-4-methoxy-benzylidene]-[3-(difluoromethyl)-5-(methylthio)-1,2,4-tria (E)-[3-[(4-bromophenoxy)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)	4.90	11.77	-11.04	0	6	0	62	483.338	8	↓ MOL2 SDF SMILES Flexibase

2790309

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[chloro(difluoro)methyl]-4-[(E)-[3-[(4-cyanophenoxy)methyl]-4-methoxy-benzylidene]amino]-1,2,4-tri 5-[chloro(difluoro)methyl]-4-[(E…

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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)	4.31	11.58	-44.71	0	7	-1	85	448.862	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.58	11.73	-16.82	1	7	0	88	449.87	7	↓ MOL2 SDF SMILES Flexibase

2790338

Analogs

2790876
2791202
2791269
2791483
2791600

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-[3-(difluoromethyl)-5-(methylthio)-1,2,4-triazol-4-yl]-[4-methoxy-3-[(4-methoxyphenoxy)methyl]be (E)-[3-(difluoromethyl)-5-(methy…

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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)	4.15	10.5	-12.65	0	7	0	71	434.468	9	↓ MOL2 SDF SMILES Flexibase

2790373

Analogs

2792045
2792505
2790058

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(E)-[3-[(4-cyanophenoxy)methyl]-4-methoxy-benzylidene]amino]-5-(difluoromethyl)-1,2,4-triazole-3- 4-[(E)-[3-[(4-cyanophenoxy)methy…

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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)	3.64	11.18	-50.38	0	7	-1	85	414.417	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.92	10.42	-13.52	1	7	0	88	415.425	7	↓ MOL2 SDF SMILES Flexibase

2790375

Analogs

2791269
2791483
2791600
2791843
2790058

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-[3-(difluoromethyl)-5-(methylthio)-1,2,4-triazol-4-yl]-[3-[(4-fluorophenoxy)methyl]-4-methoxy-be (E)-[3-(difluoromethyl)-5-(methy…

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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	11.25	-11.87	0	6	0	62	422.432	8	↓ MOL2 SDF SMILES Flexibase

2790876

Analogs

2790972
2791125
2791202
2791857
2792071

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-[3-[(2-bromophenoxy)methyl]-4-methoxy-benzylidene]-[3-(difluoromethyl)-5-(methylthio)-1,2,4-tria (E)-[3-[(2-bromophenoxy)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)	4.86	11.92	-12.95	0	6	0	62	483.338	8	↓ MOL2 SDF SMILES Flexibase

2790972

Analogs

2790876

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-[3-[(3-bromophenoxy)methyl]-4-methoxy-benzylidene]-[3-(difluoromethyl)-5-(methylthio)-1,2,4-tria (E)-[3-[(3-bromophenoxy)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)	4.88	11.78	-11.09	0	6	0	62	483.338	8	↓ MOL2 SDF SMILES Flexibase

2790984

Analogs

2792078

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-[3-[(2-chloro-4-fluoro-phenoxy)methyl]-4-methoxy-benzylidene]-[3-(difluoromethyl)-5-(methylthio) (E)-[3-[(2-chloro-4-fluoro-pheno…

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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	11.81	-12.28	0	6	0	62	456.877	8	↓ MOL2 SDF SMILES Flexibase

2791053

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-[3-[(3-chloro-4-fluoro-phenoxy)methyl]-4-methoxy-benzylidene]-[3-(difluoromethyl)-5-(methylthio) (E)-[3-[(3-chloro-4-fluoro-pheno…

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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	11.75	-12.72	0	6	0	62	456.877	8	↓ MOL2 SDF SMILES Flexibase

2791059

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-[3-(difluoromethyl)-5-(methylthio)-1,2,4-triazol-4-yl]-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy (E)-[3-(difluoromethyl)-5-(methy…

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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	12.27	-13.71	0	6	0	62	472.439	9	↓ MOL2 SDF SMILES Flexibase

2791098

Analogs

2792078
2792141

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxy-benzylidene]-[3-(difluoromethyl)-5-(methylthio)-1,2,4 (E)-[3-[(2,4-dichlorophenoxy)met…

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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	12.23	-11.74	0	6	0	62	473.332	8	↓ MOL2 SDF SMILES Flexibase

2791125

Analogs

2790876

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(E)-[3-[(4-bromophenoxy)methyl]-4-methoxy-benzylidene]amino]-5-(difluoromethyl)-1,2,4-triazole-3- 4-[(E)-[3-[(4-bromophenoxy)methy…

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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	11.39	-47.76	0	6	-1	62	468.303	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.97	10.64	-10.84	1	6	0	64	469.311	7	↓ MOL2 SDF SMILES Flexibase

2791202

Analogs

2791269
2791483
2791600
2791843
2791857

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-[3-(difluoromethyl)-5-(methylthio)-1,2,4-triazol-4-yl]-[4-methoxy-3-(phenoxymethyl)benzylidene]a (E)-[3-(difluoromethyl)-5-(methy…

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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)	4.09	3.9	-11.32	0	6	0	61	404.442	8	↓ MOL2 SDF SMILES Flexibase

2791249

Analogs

2792371
2792597

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(difluoromethyl)-4-[(E)-[4-methoxy-3-[(4-methoxyphenoxy)methyl]benzylidene]amino]-1,2,4-triazole-3 5-(difluoromethyl)-4-[(E)-[4-met…

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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	10.06	-49.33	0	7	-1	71	419.433	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.22	9.31	-12.42	1	7	0	74	420.441	8	↓ MOL2 SDF SMILES Flexibase

2791264

Analogs

2791895
2792368
2790217
520788

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(E)-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxy-benzylidene]amino]-1,2,4-triazole-3-thiol 4-[(E)-[3-[(2,5-dimethylphenoxy)…

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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)	4.07	3.01	-12.13	0	6	0	61	368.462	6	↓ MOL2 SDF SMILES Flexibase

2791269

Analogs

2791705
2791857
2791937
2792071
2791202

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-[3-[(4-tert-butylphenoxy)methyl]-4-methoxy-benzylidene]-[3-(difluoromethyl)-5-(methylthio)-1,2,4 (E)-[3-[(4-tert-butylphenoxy)met…

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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)	5.80	13.57	-12.17	0	6	0	62	460.55	9	↓ MOL2 SDF SMILES Flexibase

2791430

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(E)-[3-[(3-bromophenoxy)methyl]-4-methoxy-benzylidene]amino]-5-(difluoromethyl)-1,2,4-triazole-3- 4-[(E)-[3-[(3-bromophenoxy)methy…

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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	11.39	-49.1	0	6	-1	62	468.303	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.95	10.64	-11.91	1	6	0	64	469.311	7	↓ MOL2 SDF SMILES Flexibase

2791444

Analogs

2792078

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-[3-[(2,3-dichlorophenoxy)methyl]-4-methoxy-benzylidene]-[3-(difluoromethyl)-5-(methylthio)-1,2,4 (E)-[3-[(2,3-dichlorophenoxy)met…

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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)	5.35	12.21	-13.38	0	6	0	62	473.332	8	↓ MOL2 SDF SMILES Flexibase

2791451

Analogs

2791600
2791843
2792078
2792141
2790058

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-[3-[(4-chlorophenoxy)methyl]-4-methoxy-benzylidene]-[3-(difluoromethyl)-5-(methylthio)-1,2,4-tri (E)-[3-[(4-chlorophenoxy)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	11.67	-11.2	0	6	0	62	438.887	8	↓ MOL2 SDF SMILES Flexibase

2791473

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(E)-[3-[(2-chloro-4-fluoro-phenoxy)methyl]-4-methoxy-benzylidene]amino]-5-(difluoromethyl)-1,2,4- 4-[(E)-[3-[(2-chloro-4-fluoro-ph…

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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	11.4	-49.63	0	6	-1	62	441.842	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.93	10.64	-12.5	1	6	0	64	442.85	7	↓ MOL2 SDF SMILES Flexibase

2791477

Analogs

2791850
2792255
2792445
2792589

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-[3-(difluoromethyl)-5-(methylthio)-1,2,4-triazol-4-yl]-[3-[(5-fluoro-2-nitro-phenoxy)methyl]-4-m (E)-[3-(difluoromethyl)-5-(methy…

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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)	4.14	12.67	-15.71	0	9	0	107	467.429	9	↓ MOL2 SDF SMILES Flexibase

2791483

Analogs

2791705
2791857
2791937
2792071
2791202

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-[3-(difluoromethyl)-5-(methylthio)-1,2,4-triazol-4-yl]-[3-[(4-isopropylphenoxy)methyl]-4-methoxy (E)-[3-(difluoromethyl)-5-(methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.61	13.18	-12.23	0	6	0	62	446.523	9	↓ MOL2 SDF SMILES Flexibase

2791516

Analogs

2792259

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(E)-[3-[(3-chloro-4-fluoro-phenoxy)methyl]-4-methoxy-benzylidene]amino]-5-(difluoromethyl)-1,2,4- 4-[(E)-[3-[(3-chloro-4-fluoro-ph…

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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	11.05	-48.32	0	6	-1	62	441.842	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.93	11.21	-17.18	1	6	0	64	442.85	7	↓ MOL2 SDF SMILES Flexibase

2791518

Analogs

2791577
2791705
2791937
2792371
2792597

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(difluoromethyl)-4-[(E)-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]benzylidene]amino]-1,2,4- 5-(difluoromethyl)-4-[(E)-[4-met…

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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	11.49	-49.3	0	6	-1	62	457.404	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.03	11.65	-17.06	1	6	0	64	458.412	8	↓ MOL2 SDF SMILES Flexibase

2791543

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[chloro(difluoro)methyl]-4-[(E)-[3-[(4-chlorophenoxy)methyl]-4-methoxy-benzylidene]amino]-1,2,4-tr 5-[chloro(difluoro)methyl]-4-[(E…

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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	11.69	-42.3	0	6	-1	62	458.297	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.50	11.85	-13.65	1	6	0	64	459.305	7	↓ MOL2 SDF SMILES Flexibase

2791570

Analogs

2792692
2793090

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(E)-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxy-benzylidene]amino]-5-(difluoromethyl)-1,2,4-triazo 4-[(E)-[3-[(2,4-dichlorophenoxy)…

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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)	5.17	11.55	-48.65	0	6	-1	62	458.297	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.45	11.71	-16.29	1	6	0	64	459.305	7	↓ MOL2 SDF SMILES Flexibase

2791590

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxy-benzylidene]-[3-(difluoromethyl)-5-(methylthio)-1,2,4 (E)-[3-[(2,6-dichlorophenoxy)met…

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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)	5.35	12.42	-12.15	0	6	0	62	473.332	8	↓ MOL2 SDF SMILES Flexibase

2791600

Analogs

2791857
2792071
2792224
2792597
2790338

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-[3-(difluoromethyl)-5-(methylthio)-1,2,4-triazol-4-yl]-[3-[(2,5-dimethylphenoxy)methyl]-4-methox (E)-[3-(difluoromethyl)-5-(methy…

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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)	4.92	12.62	-11.48	0	6	0	62	432.496	8	↓ MOL2 SDF SMILES Flexibase

2791634

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[chloro(difluoro)methyl]-4-[(E)-[4-methoxy-3-(phenoxymethyl)benzylidene]amino]-1,2,4-triazole-3-th 5-[chloro(difluoro)methyl]-4-[(E…

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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)	4.55	10.59	-8.72	0	6	0	62	424.86	7	↓ MOL2 SDF SMILES Flexibase

2791705

Analogs

2791843
2791937
2792182
2792320
2791269

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(E)-[3-[(4-tert-butylphenoxy)methyl]-4-methoxy-benzylidene]amino]-5-(difluoromethyl)-1,2,4-triazo 4-[(E)-[3-[(4-tert-butylphenoxy)…

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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)	5.60	12.81	-47.47	0	6	-1	62	445.515	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.87	12.97	-15.7	1	6	0	64	446.523	8	↓ MOL2 SDF SMILES Flexibase

2791747

Analogs

2792078
2792141

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-[3-[(3-chlorophenoxy)methyl]-4-methoxy-benzylidene]-[3-(difluoromethyl)-5-(methylthio)-1,2,4-tri (E)-[3-[(3-chlorophenoxy)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)	4.75	11.68	-11.16	0	6	0	62	438.887	8	↓ MOL2 SDF SMILES Flexibase

2791785

Analogs

2791956
2792152

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-[3-(difluoromethyl)-5-(methylthio)-1,2,4-triazol-4-yl]-[4-methoxy-3-[(4-nitrophenoxy)methyl]benz (E)-[3-(difluoromethyl)-5-(methy…

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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)	4.05	11.82	-15.43	0	9	0	107	449.439	9	↓ MOL2 SDF SMILES Flexibase

2791834

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[chloro(difluoro)methyl]-4-[(E)-[3-[(4-isopropylphenoxy)methyl]-4-methoxy-benzylidene]amino]-1,2,4 5-[chloro(difluoro)methyl]-4-[(E…

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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	12.52	-8.33	0	6	0	62	466.941	8	↓ MOL2 SDF SMILES Flexibase

2791843

Analogs

2791857
2792071
2791202
2790338

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-[3-(difluoromethyl)-5-(methylthio)-1,2,4-triazol-4-yl]-[3-[(4-ethylphenoxy)methyl]-4-methoxy-ben (E)-[3-(difluoromethyl)-5-(methy…

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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	12.62	-11.25	0	6	0	62	432.496	9	↓ MOL2 SDF SMILES Flexibase

2791850

Analogs

2791477

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(difluoromethyl)-4-[(E)-[3-[(5-fluoro-2-nitro-phenoxy)methyl]-4-methoxy-benzylidene]amino]-1,2,4-t 5-(difluoromethyl)-4-[(E)-[3-[(5…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.94	12.07	-55.3	0	9	-1	107	452.394	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.21	12.23	-21.45	1	9	0	110	453.402	8	↓ MOL2 SDF SMILES Flexibase

2791857

Analogs

2792071
2792141
2792383
2790058
2790158

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-[3-(difluoromethyl)-5-(methylthio)-1,2,4-triazol-4-yl]-[4-methoxy-3-[(4-methylphenoxy)methyl]ben (E)-[3-(difluoromethyl)-5-(methy…

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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	4.22	-11.31	0	6	0	61	418.469	8	↓ MOL2 SDF SMILES Flexibase

2791900

Analogs

2792259

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(E)-[3-[(2,3-dichlorophenoxy)methyl]-4-methoxy-benzylidene]amino]-5-(difluoromethyl)-1,2,4-triazo 4-[(E)-[3-[(2,3-dichlorophenoxy)…

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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)	5.15	11.51	-51.07	0	6	-1	62	458.297	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.42	11.67	-17.67	1	6	0	64	459.305	7	↓ MOL2 SDF SMILES Flexibase

2791922

Analogs

2792141
2792259
2792692
2793090
2573502

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(E)-[3-[(4-chlorophenoxy)methyl]-4-methoxy-benzylidene]amino]-5-(difluoromethyl)-1,2,4-triazole-3 4-[(E)-[3-[(4-chlorophenoxy)meth…

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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	-46.74	0	6	-1	62	423.852	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.84	11.16	-15.87	1	6	0	64	424.86	7	↓ MOL2 SDF SMILES Flexibase

2791931

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-[(E)-[3-(difluoromethyl)-5-(methylthio)-1,2,4-triazol-4-yl]iminomethyl]-2-methoxy-benzyl]oxyben 2-[5-[(E)-[3-(difluoromethyl)-5-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.30	12.44	-15.86	0	8	0	88	462.478	10	↓ MOL2 SDF SMILES Flexibase

2791937

Analogs

2792182
2792320
2791269
2791483
2791506

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(E)-[3-[(4-tert-butylphenoxy)methyl]-4-methoxy-benzylidene]amino]-5-(trifluoromethyl)-1,2,4-triaz 4-[(E)-[3-[(4-tert-butylphenoxy)…

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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)	5.95	12.97	-42.57	0	6	-1	62	463.505	8	↓ MOL2 SDF SMILES Flexibase

2791956

Analogs

2792255
2792445
2792589
2792681
2793248

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-[3-(difluoromethyl)-5-(methylthio)-1,2,4-triazol-4-yl]-[4-methoxy-3-[(2-nitrophenoxy)methyl]benz (E)-[3-(difluoromethyl)-5-(methy…

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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)	4.00	12.49	-18.6	0	9	0	107	449.439	9	↓ MOL2 SDF SMILES Flexibase

2792040

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(E)-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxy-benzylidene]amino]-5-(difluoromethyl)-1,2,4-triazo 4-[(E)-[3-[(2,6-dichlorophenoxy)…

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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)	5.15	11.72	-49.31	0	6	-1	62	458.297	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.42	11.87	-16.87	1	6	0	64	459.305	7	↓ MOL2 SDF SMILES Flexibase

2792045

Analogs

2792371
2792597
2791577
2790373

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(difluoromethyl)-4-[(E)-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxy-benzylidene]amino]-1,2,4-triazo 5-(difluoromethyl)-4-[(E)-[3-[(2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.72	11.92	-47.7	0	6	-1	62	417.461	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.99	12.08	-16.14	1	6	0	64	418.469	7	↓ MOL2 SDF SMILES Flexibase

2792053

Analogs

2792152

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-[3-[(2-chloro-4-nitro-phenoxy)methyl]-4-methoxy-benzylidene]-[3-(difluoromethyl)-5-(methylthio)- (E)-[3-[(2-chloro-4-nitro-phenox…

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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	12.39	-15.42	0	9	0	107	483.884	9	↓ MOL2 SDF SMILES Flexibase

2792067

Analogs

2792259
2792692
2793090

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(E)-[3-[(2-chlorophenoxy)methyl]-4-methoxy-benzylidene]amino]-5-(difluoromethyl)-1,2,4-triazole-3 4-[(E)-[3-[(2-chlorophenoxy)meth…

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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	11.04	-49.99	0	6	-1	62	423.852	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.79	11.2	-16.9	1	6	0	64	424.86	7	↓ MOL2 SDF SMILES Flexibase

2792071

Analogs

2792141
2792383
2790058
2790158

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-[3-(difluoromethyl)-5-(methylthio)-1,2,4-triazol-4-yl]-[4-methoxy-3-[(2-methylphenoxy)methyl]ben (E)-[3-(difluoromethyl)-5-(methy…

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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)	4.49	4.31	-11.27	0	6	0	61	418.469	8	↓ MOL2 SDF SMILES Flexibase

2792078

Analogs

2792224
2792574
2791098
2791451

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-[3-[(2-chloro-4-methyl-phenoxy)methyl]-4-methoxy-benzylidene]-[3-(difluoromethyl)-5-(methylthio) (E)-[3-[(2-chloro-4-methyl-pheno…

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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)	5.15	12.4	-12.24	0	6	0	62	452.914	8	↓ MOL2 SDF SMILES Flexibase

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SQL Query Was

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