ZINC 12

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)	0.63	0.38	-48.94	6	7	1	116	411.972	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.63	-0.92	-12.47	5	7	0	111	410.964	6	↓ MOL2 SDF SMILES Flexibase

40442140

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,5R)-N-[(1R,2R)-2-chloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyl-tetrahydropyran-2- (2R,5R)-N-[(1R,2R)-2-chloro-1-[(…

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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)	0.63	1.19	-36.24	6	7	1	116	411.972	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.63	-0.11	-5.66	5	7	0	111	410.964	6	↓ MOL2 SDF SMILES Flexibase

40442142

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,5R)-N-[(1S,2R)-2-chloro-1-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyl-tetrahydropyran-2- (2R,5R)-N-[(1S,2R)-2-chloro-1-[(…

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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)	0.63	-1.06	-49.74	6	7	1	116	411.972	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.63	-2.24	-7.95	5	7	0	111	410.964	6	↓ MOL2 SDF SMILES Flexibase

40442144

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,5R)-N-[(1R,2R)-2-chloro-1-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyl-tetrahydropyran-2- (2R,5R)-N-[(1R,2R)-2-chloro-1-[(…

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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)	0.63	0.52	-50.84	6	7	1	116	411.972	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.63	-1.28	-7.12	5	7	0	111	410.964	6	↓ MOL2 SDF SMILES Flexibase

40442157

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1R,2S)-2-chloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyl-tetrahydropyran-2-yl] (2S)-N-[(1R,2S)-2-chloro-1-[(2R,…

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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)	-0.11	0.04	-35.02	6	7	1	116	383.918	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.11	-1.3	-6.71	5	7	0	111	382.91	5	↓ MOL2 SDF SMILES Flexibase

40442159

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1R,2R)-2-chloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyl-tetrahydropyran-2-yl] (2S)-N-[(1R,2R)-2-chloro-1-[(2R,…

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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)	-0.11	0.22	-33.38	6	7	1	116	383.918	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.11	-1.1	-6.79	5	7	0	111	382.91	5	↓ MOL2 SDF SMILES Flexibase

40442161

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyl-tetrahydropyran-2-yl] (2S)-N-[(1S,2S)-2-chloro-1-[(2R,…

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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)	-0.11	-0.57	-40.5	6	7	1	116	383.918	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.11	-1.89	-10.22	5	7	0	111	382.91	5	↓ MOL2 SDF SMILES Flexibase

40442163

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1S,2R)-2-chloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyl-tetrahydropyran-2-yl] (2S)-N-[(1S,2R)-2-chloro-1-[(2R,…

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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)	-0.11	-0.6	-45.12	6	7	1	116	383.918	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.11	-1.92	-13.56	5	7	0	111	382.91	5	↓ MOL2 SDF SMILES Flexibase

40442235

Analogs

43260978
43260982
43260985
43260989
33807858

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-tert-butyl-N-[(1R,2S)-2-chloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyl-tetra (2R,4S)-4-tert-butyl-N-[(1R,2S)-…

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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)	1.46	1.93	-37.38	6	7	1	116	440.026	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.46	0.65	-5.88	5	7	0	111	439.018	6	↓ MOL2 SDF SMILES Flexibase

40442237

Analogs

43260978
43260982
43260985
43260989
33807858

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-tert-butyl-N-[(1R,2R)-2-chloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyl-tetra (2R,4S)-4-tert-butyl-N-[(1R,2R)-…

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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)	1.46	2.13	-36.19	6	7	1	116	440.026	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.46	0.85	-5.96	5	7	0	111	439.018	6	↓ MOL2 SDF SMILES Flexibase

40442239

Analogs

43260978
43260982
43260985
43260989
33807858

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-tert-butyl-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyl-tetra (2R,4S)-4-tert-butyl-N-[(1S,2S)-…

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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)	1.46	1.34	-43.59	6	7	1	116	440.026	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.46	0.06	-9.05	5	7	0	111	439.018	6	↓ MOL2 SDF SMILES Flexibase

40442241

Analogs

43260978
43260982
43260985
43260989
33807858

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-tert-butyl-N-[(1S,2R)-2-chloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyl-tetra (2R,4S)-4-tert-butyl-N-[(1S,2R)-…

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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)	1.46	1.31	-49.25	6	7	1	116	440.026	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.46	0.03	-12.23	5	7	0	111	439.018	6	↓ MOL2 SDF SMILES Flexibase

40442258

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-N-[(1S,2R)-2-chloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyl-tetrahydropyran-2- (2S,3R)-N-[(1S,2R)-2-chloro-1-[(…

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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)	0.13	-0.49	-49.49	6	7	1	116	397.945	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.13	-1.44	-12.3	5	7	0	111	396.937	5	↓ MOL2 SDF SMILES Flexibase

40442260

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-N-[(1S,2R)-2-chloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyl-tetrahydropyran-2- (2S,3S)-N-[(1S,2R)-2-chloro-1-[(…

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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)	0.13	0.37	-44.75	6	7	1	116	397.945	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.13	-0.91	-13	5	7	0	111	396.937	5	↓ MOL2 SDF SMILES Flexibase

40442262

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-N-[(1R,2R)-2-chloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyl-tetrahydropyran-2- (2S,3R)-N-[(1R,2R)-2-chloro-1-[(…

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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)	0.13	0.47	-35.91	6	7	1	116	397.945	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.13	-0.74	-4.79	5	7	0	111	396.937	5	↓ MOL2 SDF SMILES Flexibase

40442264

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-N-[(1R,2R)-2-chloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyl-tetrahydropyran-2- (2S,3S)-N-[(1R,2R)-2-chloro-1-[(…

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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)	0.13	0.62	-33.81	6	7	1	116	397.945	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.13	-0.63	-5.81	5	7	0	111	396.937	5	↓ MOL2 SDF SMILES Flexibase

40442283

Analogs

40818251
40818253

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-N-[(1S,2R)-2-chloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyl-tetrahydropyran-2- (2S,4R)-N-[(1S,2R)-2-chloro-1-[(…

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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)	0.43	0.3	-39.93	6	8	1	124	456.025	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.43	-1.78	-13.28	5	8	0	122	455.017	8	↓ MOL2 SDF SMILES Flexibase

40442285

Analogs

40818251
40818253

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-N-[(1R,2R)-2-chloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyl-tetrahydropyran-2- (2S,4R)-N-[(1R,2R)-2-chloro-1-[(…

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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)	0.43	1.03	-28.36	6	8	1	124	456.025	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.43	-1.05	-7.45	5	8	0	122	455.017	8	↓ MOL2 SDF SMILES Flexibase

40447350

Analogs

33807858

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-N-[(1R,2R)-2-chloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyl-tetrahydropyran-2- (2S,4R)-N-[(1R,2R)-2-chloro-1-[(…

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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)	0.82	1.39	-34.82	6	7	1	116	411.972	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.82	0.12	-6.02	5	7	0	111	410.964	6	↓ MOL2 SDF SMILES Flexibase

40447352

Analogs

33807858

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-N-[(1S,2R)-2-chloro-1-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyl-tetrahydropyran-2- (2S,4R)-N-[(1S,2R)-2-chloro-1-[(…

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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)	0.82	0.13	-49.38	6	7	1	116	411.972	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.82	-1.17	-9.04	5	7	0	111	410.964	6	↓ MOL2 SDF SMILES Flexibase

40447354

Analogs

33807858

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-N-[(1R,2R)-2-chloro-1-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyl-tetrahydropyran-2- (2S,4R)-N-[(1R,2R)-2-chloro-1-[(…

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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)	0.82	0.21	-45.39	6	7	1	116	411.972	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.82	-1.06	-7.43	5	7	0	111	410.964	6	↓ MOL2 SDF SMILES Flexibase

40447401

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-butyl-N-[(1S,2R)-2-chloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyl-tetrahydro (2R,4S)-4-butyl-N-[(1S,2R)-2-chl…

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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)	1.88	2.11	-48.75	6	7	1	116	440.026	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	0.88	-13.58	5	7	0	111	439.018	8	↓ MOL2 SDF SMILES Flexibase

40447403

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-butyl-N-[(1R,2R)-2-chloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyl-tetrahydro (2R,4S)-4-butyl-N-[(1R,2R)-2-chl…

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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)	1.88	2.92	-35.75	6	7	1	116	440.026	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	1.7	-6.66	5	7	0	111	439.018	8	↓ MOL2 SDF SMILES Flexibase

40447405

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-butyl-N-[(1S,2R)-2-chloro-1-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyl-tetrahydro (2R,4S)-4-butyl-N-[(1S,2R)-2-chl…

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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)	1.88	1.24	-49.39	6	7	1	116	440.026	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	0.02	-9.22	5	7	0	111	439.018	8	↓ MOL2 SDF SMILES Flexibase

40447407

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-butyl-N-[(1R,2R)-2-chloro-1-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyl-tetrahydro (2R,4S)-4-butyl-N-[(1R,2R)-2-chl…

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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)	1.88	1.74	-46.59	6	7	1	116	440.026	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	0.52	-7.91	5	7	0	111	439.018	8	↓ MOL2 SDF SMILES Flexibase

40447483

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-N-[(1S,2R)-2-chloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyl-tetrahydropyran-2- (2S,4R)-N-[(1S,2R)-2-chloro-1-[(…

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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)	3.14	5.69	-43.97	5	7	1	103	482.107	10	↓ MOL2 SDF SMILES Flexibase

40447485

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-N-[(1R,2R)-2-chloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyl-tetrahydropyran-2- (2S,4R)-N-[(1R,2R)-2-chloro-1-[(…

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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)	3.14	6.4	-31.92	5	7	1	103	482.107	10	↓ MOL2 SDF SMILES Flexibase

40447538

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1R,2S)-2-chloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyl-tetrahydropyran-2-yl] (2R)-N-[(1R,2S)-2-chloro-1-[(2R,…

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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)	-0.11	0.02	-34.94	6	7	1	116	383.918	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.11	-1.34	-6.27	5	7	0	111	382.91	5	↓ MOL2 SDF SMILES Flexibase

40447540

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1R,2R)-2-chloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyl-tetrahydropyran-2-yl] (2R)-N-[(1R,2R)-2-chloro-1-[(2R,…

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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)	-0.11	0.21	-33.76	6	7	1	116	383.918	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.11	-1.15	-6.35	5	7	0	111	382.91	5	↓ MOL2 SDF SMILES Flexibase

40447542

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyl-tetrahydropyran-2-yl] (2R)-N-[(1S,2S)-2-chloro-1-[(2R,…

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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)	-0.11	-0.57	-40.51	6	7	1	116	383.918	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.11	-1.93	-9.58	5	7	0	111	382.91	5	↓ MOL2 SDF SMILES Flexibase

40447544

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1S,2R)-2-chloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyl-tetrahydropyran-2-yl] (2R)-N-[(1S,2R)-2-chloro-1-[(2R,…

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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)	-0.11	-0.6	-45.56	6	7	1	116	383.918	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.11	-1.96	-12.76	5	7	0	111	382.91	5	↓ MOL2 SDF SMILES Flexibase

40447591

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-butyl-N-[(1S,2R)-2-chloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyl-tetrahydro (2S,4R)-4-butyl-N-[(1S,2R)-2-chl…

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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)	1.88	2.11	-47.6	6	7	1	116	440.026	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	0.84	-13.01	5	7	0	111	439.018	8	↓ MOL2 SDF SMILES Flexibase

40447593

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-butyl-N-[(1R,2R)-2-chloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyl-tetrahydro (2S,4R)-4-butyl-N-[(1R,2R)-2-chl…

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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)	1.88	2.92	-35.29	6	7	1	116	440.026	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	1.66	-5.95	5	7	0	111	439.018	8	↓ MOL2 SDF SMILES Flexibase

40447595

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-butyl-N-[(1S,2R)-2-chloro-1-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyl-tetrahydro (2S,4R)-4-butyl-N-[(1S,2R)-2-chl…

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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)	1.88	1.67	-50.02	6	7	1	116	440.026	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	0.37	-9	5	7	0	111	439.018	8	↓ MOL2 SDF SMILES Flexibase

40447597

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-butyl-N-[(1R,2R)-2-chloro-1-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyl-tetrahydro (2S,4R)-4-butyl-N-[(1R,2R)-2-chl…

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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)	1.88	1.74	-46.03	6	7	1	116	440.026	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	0.48	-7.41	5	7	0	111	439.018	8	↓ MOL2 SDF SMILES Flexibase

40447601

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6S)-N-[(1S,2R)-2-chloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyl-tetrahydropyran-2- (2S,6S)-N-[(1S,2R)-2-chloro-1-[(…

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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)	0.75	0.91	-43.21	6	7	1	116	411.972	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.75	-0.27	-12.98	5	7	0	111	410.964	6	↓ MOL2 SDF SMILES Flexibase

40447603

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6S)-N-[(1R,2R)-2-chloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyl-tetrahydropyran-2- (2S,6S)-N-[(1R,2R)-2-chloro-1-[(…

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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)	0.75	1.73	-30.92	6	7	1	116	411.972	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.75	0.55	-5.88	5	7	0	111	410.964	6	↓ MOL2 SDF SMILES Flexibase

40447604

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6S)-N-[(1S,2R)-2-chloro-1-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyl-tetrahydropyran-2- (2S,6S)-N-[(1S,2R)-2-chloro-1-[(…

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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)	0.75	0.49	-44.94	6	7	1	116	411.972	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.75	-0.74	-8.9	5	7	0	111	410.964	6	↓ MOL2 SDF SMILES Flexibase

40447606

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6S)-N-[(1R,2R)-2-chloro-1-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyl-tetrahydropyran-2- (2S,6S)-N-[(1R,2R)-2-chloro-1-[(…

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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)	0.75	0.55	-41.27	6	7	1	116	411.972	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.75	-0.63	-7.3	5	7	0	111	410.964	6	↓ MOL2 SDF SMILES Flexibase

40447638

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-N-[(1S,2R)-2-chloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyl-tetrahydropyran-2- (2S,4R)-N-[(1S,2R)-2-chloro-1-[(…

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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)	1.06	2.59	-43.19	5	7	1	103	425.999	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.06	0.36	-13.14	4	7	0	102	424.991	6	↓ MOL2 SDF SMILES Flexibase

40447639

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-N-[(1R,2R)-2-chloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyl-tetrahydropyran-2- (2S,4R)-N-[(1R,2R)-2-chloro-1-[(…

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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)	1.06	3.3	-31.35	5	7	1	103	425.999	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.06	1.11	-6.38	4	7	0	102	424.991	6	↓ MOL2 SDF SMILES Flexibase

40447655

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-N-[(1S,2R)-2-chloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyl-tetrahydropyran-2- (2R,4S)-N-[(1S,2R)-2-chloro-1-[(…

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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)	1.06	2.48	-44.83	5	7	1	103	425.999	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.06	0.27	-13.2	4	7	0	102	424.991	6	↓ MOL2 SDF SMILES Flexibase

40447656

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-N-[(1R,2R)-2-chloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyl-tetrahydropyran-2- (2R,4S)-N-[(1R,2R)-2-chloro-1-[(…

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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)	1.06	3.41	-31.84	5	7	1	103	425.999	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.06	1.18	-6.52	4	7	0	102	424.991	6	↓ MOL2 SDF SMILES Flexibase

40447700

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-tert-butyl-N-[(1R,2S)-2-chloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyl-tetra (2S,4R)-4-tert-butyl-N-[(1R,2S)-…

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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)	1.46	1.92	-37.78	6	7	1	116	440.026	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.46	0.7	-6.14	5	7	0	111	439.018	6	↓ MOL2 SDF SMILES Flexibase

40447701

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-tert-butyl-N-[(1R,2R)-2-chloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyl-tetra (2S,4R)-4-tert-butyl-N-[(1R,2R)-…

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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)	1.46	2.12	-35.7	6	7	1	116	440.026	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.46	0.89	-6.24	5	7	0	111	439.018	6	↓ MOL2 SDF SMILES Flexibase

40447702

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-tert-butyl-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyl-tetra (2S,4R)-4-tert-butyl-N-[(1S,2S)-…

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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)	1.46	1.35	-43.47	6	7	1	116	440.026	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.46	0.11	-9.71	5	7	0	111	439.018	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 451530
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 = 451530 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=451530&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": "451530"        

    });
</script>

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