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)	5.43	15.89	-21.53	1	6	0	69	468.582	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.61	15.82	-49.19	0	6	-1	71	467.574	5	↓ MOL2 SDF SMILES Flexibase

22704613

Analogs

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Popular Name: (9S)-9-(3-methoxyphenyl)-2-(1-naphthylmethylsulfanyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]qu (9S)-9-(3-methoxyphenyl)-2-(1-na…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.43	15.89	-21.67	1	6	0	69	468.582	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.61	15.82	-49.2	0	6	-1	71	467.574	5	↓ MOL2 SDF SMILES Flexibase

22704616

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-9-(2-methoxyphenyl)-2-(1-naphthylmethylsulfanyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]qu (9R)-9-(2-methoxyphenyl)-2-(1-na…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.41	15.99	-21.63	1	6	0	69	468.582	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.58	15.5	-51.51	0	6	-1	71	467.574	5	↓ MOL2 SDF SMILES Flexibase

22704620

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9S)-9-(2-methoxyphenyl)-2-(1-naphthylmethylsulfanyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]qu (9S)-9-(2-methoxyphenyl)-2-(1-na…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.41	15.99	-21.74	1	6	0	69	468.582	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.58	15.51	-51.73	0	6	-1	71	467.574	5	↓ MOL2 SDF SMILES Flexibase

22705200

Analogs

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Popular Name: (9R)-2-[(2-chlorophenyl)methylsulfanyl]-9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]tria (9R)-2-[(2-chlorophenyl)methylsu…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.30	15.91	-17.91	1	5	0	60	469.035	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.48	15.84	-45.29	0	5	-1	61	468.027	5	↓ MOL2 SDF SMILES Flexibase

22705204

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9S)-2-[(2-chlorophenyl)methylsulfanyl]-9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]tria (9S)-2-[(2-chlorophenyl)methylsu…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.30	15.91	-17.84	1	5	0	60	469.035	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.48	15.84	-45.07	0	5	-1	61	468.027	5	↓ MOL2 SDF SMILES Flexibase

22706361

Analogs

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Popular Name: (6S,9R)-6,9-bis(4-methoxyphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]qui (6S,9R)-6,9-bis(4-methoxyphenyl)…

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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)	4.40	12.53	-18.92	1	7	0	78	470.451	5	↓ MOL2 SDF SMILES Flexibase

22706364

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,9R)-6,9-bis(4-methoxyphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]qui (6R,9R)-6,9-bis(4-methoxyphenyl)…

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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)	4.40	12.52	-19.03	1	7	0	78	470.451	5	↓ MOL2 SDF SMILES Flexibase

22706366

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,9S)-6,9-bis(4-methoxyphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]qui (6S,9S)-6,9-bis(4-methoxyphenyl)…

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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)	4.40	12.51	-19.02	1	7	0	78	470.451	5	↓ MOL2 SDF SMILES Flexibase

22706369

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,9S)-6,9-bis(4-methoxyphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]qui (6R,9S)-6,9-bis(4-methoxyphenyl)…

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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)	4.40	12.54	-18.9	1	7	0	78	470.451	5	↓ MOL2 SDF SMILES Flexibase

22706934

Analogs

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Popular Name: (9S)-2-benzhydrylsulfanyl-9-(2-thienyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (9S)-2-benzhydrylsulfanyl-9-(2-t…

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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)	5.72	16.97	-18.2	1	5	0	60	470.623	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.89	16.7	-44.59	0	5	-1	61	469.615	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.89	17.23	-30.95	2	5	1	65	471.631	5	↓ MOL2 SDF SMILES Flexibase

22706937

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-2-benzhydrylsulfanyl-9-(2-thienyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (9R)-2-benzhydrylsulfanyl-9-(2-t…

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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)	5.72	16.96	-18.21	1	5	0	60	470.623	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.89	16.69	-44.59	0	5	-1	61	469.615	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.89	17.23	-30.98	2	5	1	65	471.631	5	↓ MOL2 SDF SMILES Flexibase

22708914

Analogs

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Popular Name: (9R)-9-(3-chlorophenyl)-2-(1-naphthylmethylsulfanyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]qui (9R)-9-(3-chlorophenyl)-2-(1-nap…

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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)	6.05	17.11	-18.81	1	5	0	60	473.001	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.23	17	-43.78	0	5	-1	61	471.993	4	↓ MOL2 SDF SMILES Flexibase

22708917

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9S)-9-(3-chlorophenyl)-2-(1-naphthylmethylsulfanyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]qui (9S)-9-(3-chlorophenyl)-2-(1-nap…

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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)	6.05	17.12	-18.95	1	5	0	60	473.001	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.23	16.99	-43.9	0	5	-1	61	471.993	4	↓ MOL2 SDF SMILES Flexibase

22708926

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9S)-9-(2-chlorophenyl)-2-(1-naphthylmethylsulfanyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]qui (9S)-9-(2-chlorophenyl)-2-(1-nap…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.03	17	-19.74	1	5	0	60	473.001	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.20	16.68	-47.36	0	5	-1	61	471.993	4	↓ MOL2 SDF SMILES Flexibase

22708930

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-9-(2-chlorophenyl)-2-(1-naphthylmethylsulfanyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]qui (9R)-9-(2-chlorophenyl)-2-(1-nap…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.03	17.01	-20.01	1	5	0	60	473.001	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.20	16.68	-47.38	0	5	-1	61	471.993	4	↓ MOL2 SDF SMILES Flexibase

22711028

Analogs

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Popular Name: (6S,9R)-9-(4-chlorophenyl)-6-(4-methoxyphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]tria (6S,9R)-9-(4-chlorophenyl)-6-(4-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.02	13.73	-16.99	1	6	0	69	474.87	4	↓ MOL2 SDF SMILES Flexibase

22711031

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,9R)-9-(4-chlorophenyl)-6-(4-methoxyphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]tria (6R,9R)-9-(4-chlorophenyl)-6-(4-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.02	13.71	-17.05	1	6	0	69	474.87	4	↓ MOL2 SDF SMILES Flexibase

22711034

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,9S)-9-(4-chlorophenyl)-6-(4-methoxyphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]tria (6S,9S)-9-(4-chlorophenyl)-6-(4-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.02	13.72	-17.02	1	6	0	69	474.87	4	↓ MOL2 SDF SMILES Flexibase

22711038

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,9S)-9-(4-chlorophenyl)-6-(4-methoxyphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]tria (6R,9S)-9-(4-chlorophenyl)-6-(4-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.02	13.73	-16.99	1	6	0	69	474.87	4	↓ MOL2 SDF SMILES Flexibase

22711790

Analogs

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Popular Name: (9R)-6,6-dimethyl-9-(2-nitrophenyl)-2-(p-tolylmethylsulfanyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1 (9R)-6,6-dimethyl-9-(2-nitrophen…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.25	17.33	-24.24	1	8	0	106	475.574	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.43	16.37	-52.12	0	8	-1	107	474.566	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	6.81	-12.29	1	6	0	68	368.433	4	↓ MOL2 SDF SMILES Flexibase

22711793

Analogs

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Popular Name: (9S)-6,6-dimethyl-9-(2-nitrophenyl)-2-(p-tolylmethylsulfanyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1 (9S)-6,6-dimethyl-9-(2-nitrophen…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.25	16.6	-26.8	1	8	0	106	475.574	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.43	16.22	-51.43	0	8	-1	107	474.566	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.83	5.13	-19.31	1	7	0	79	377.466	5	↓ MOL2 SDF SMILES Flexibase

22712349

Analogs

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Popular Name: (6S,9R)-9-(3,5-difluorophenyl)-6-(2-methoxyphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4] (6S,9R)-9-(3,5-difluorophenyl)-6…

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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)	4.08	13.43	-12.87	1	6	0	69	476.405	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.26	13.34	-33.92	0	6	-1	71	475.397	4	↓ MOL2 SDF SMILES Flexibase

22712353

Analogs

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Popular Name: (6R,9R)-9-(3,5-difluorophenyl)-6-(2-methoxyphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4] (6R,9R)-9-(3,5-difluorophenyl)-6…

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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)	4.08	13.42	-13.07	1	6	0	69	476.405	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.26	13.34	-33.62	0	6	-1	71	475.397	4	↓ MOL2 SDF SMILES Flexibase

22712357

Analogs

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Popular Name: (6S,9S)-9-(3,5-difluorophenyl)-6-(2-methoxyphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4] (6S,9S)-9-(3,5-difluorophenyl)-6…

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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)	4.08	13.42	-13.17	1	6	0	69	476.405	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.26	13.33	-33.58	0	6	-1	71	475.397	4	↓ MOL2 SDF SMILES Flexibase

22712361

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,9S)-9-(3,5-difluorophenyl)-6-(2-methoxyphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4] (6R,9S)-9-(3,5-difluorophenyl)-6…

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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)	4.08	13.42	-12.94	1	6	0	69	476.405	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.26	13.33	-33.89	0	6	-1	71	475.397	4	↓ MOL2 SDF SMILES Flexibase

22712996

Analogs

20850922
20850926

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-2-benzylsulfanyl-9-(3-ethoxy-4-hydroxy-phenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[ (9R)-2-benzylsulfanyl-9-(3-ethox…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.61	13.42	-18.44	2	7	0	89	476.602	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.78	13.37	-43.87	1	7	-1	91	475.594	6	↓ MOL2 SDF SMILES Flexibase

22713000

Analogs

20850922
20850926

Draw Identity 99% 90% 80% 70%

Popular Name: (9S)-2-benzylsulfanyl-9-(3-ethoxy-4-hydroxy-phenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[ (9S)-2-benzylsulfanyl-9-(3-ethox…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.61	13.42	-18.36	2	7	0	89	476.602	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.78	13.37	-43.6	1	7	-1	91	475.594	6	↓ MOL2 SDF SMILES Flexibase

22713004

Analogs

20850305
20850308

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-2-benzylsulfanyl-9-(2,3-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b] (9R)-2-benzylsulfanyl-9-(2,3-dim…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.71	14.59	-21.59	1	7	0	78	476.602	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.89	14.34	-49.99	0	7	-1	80	475.594	6	↓ MOL2 SDF SMILES Flexibase

22713008

Analogs

20850305
20850308

Draw Identity 99% 90% 80% 70%

Popular Name: (9S)-2-benzylsulfanyl-9-(2,3-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b] (9S)-2-benzylsulfanyl-9-(2,3-dim…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.71	14.73	-20.93	1	7	0	78	476.602	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.89	15.51	-48.18	0	7	-1	80	475.594	6	↓ MOL2 SDF SMILES Flexibase

22713012

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-2-benzylsulfanyl-9-(2,4-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b] (9R)-2-benzylsulfanyl-9-(2,4-dim…

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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	14.07	-20.21	1	7	0	78	476.602	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.11	13.5	-45.85	0	7	-1	80	475.594	6	↓ MOL2 SDF SMILES Flexibase

22713016

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9S)-2-benzylsulfanyl-9-(2,4-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b] (9S)-2-benzylsulfanyl-9-(2,4-dim…

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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	14.07	-19.8	1	7	0	78	476.602	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.11	13.52	-45.34	0	7	-1	80	475.594	6	↓ MOL2 SDF SMILES Flexibase

22713020

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-2-benzylsulfanyl-9-(2,5-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b] (9R)-2-benzylsulfanyl-9-(2,5-dim…

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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	14.06	-19.81	1	7	0	78	476.602	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.11	13.48	-48.76	0	7	-1	80	475.594	6	↓ MOL2 SDF SMILES Flexibase

22713024

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9S)-2-benzylsulfanyl-9-(2,5-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b] (9S)-2-benzylsulfanyl-9-(2,5-dim…

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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	14.06	-19.62	1	7	0	78	476.602	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.11	13.49	-48.16	0	7	-1	80	475.594	6	↓ MOL2 SDF SMILES Flexibase

22713369

Analogs

17073075
17073076

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-9-styryl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1 (9R)-2-[(2-chlorophenyl)methylsu…

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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)	6.28	17.13	-17.06	1	5	0	60	477.033	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.45	17.29	-46.62	0	5	-1	61	476.025	5	↓ MOL2 SDF SMILES Flexibase

22713373

Analogs

17073075
17073076

Draw Identity 99% 90% 80% 70%

Popular Name: (9S)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-9-styryl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1 (9S)-2-[(2-chlorophenyl)methylsu…

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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)	6.28	17.14	-16.91	1	5	0	60	477.033	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.45	16.88	-47.39	0	5	-1	61	476.025	5	↓ MOL2 SDF SMILES Flexibase

22714382

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-9-(2-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b (9R)-9-(2-nitrophenyl)-2-[(4-nit…

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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)	4.11	15.7	-31.1	1	11	0	151	478.49	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.28	15.46	-49.77	0	11	-1	153	477.482	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.27	3.73	-14.64	1	6	0	68	292.335	4	↓ MOL2 SDF SMILES Flexibase

22714386

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9S)-9-(2-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b (9S)-9-(2-nitrophenyl)-2-[(4-nit…

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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)	4.11	16.43	-29.87	1	11	0	151	478.49	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.28	15.46	-50.07	0	11	-1	153	477.482	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.80	9.19	-11.67	1	5	0	59	372.509	6	↓ MOL2 SDF SMILES Flexibase

22715637

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-2-[(2-chlorophenyl)methylsulfanyl]-9-(4-ethylphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]tri (9R)-2-[(2-chlorophenyl)methylsu…

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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)	6.43	17.25	-16.73	1	5	0	60	479.049	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.61	17.17	-46.19	0	5	-1	61	478.041	5	↓ MOL2 SDF SMILES Flexibase

22715641

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9S)-2-[(2-chlorophenyl)methylsulfanyl]-9-(4-ethylphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]tri (9S)-2-[(2-chlorophenyl)methylsu…

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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)	6.43	17.25	-17.02	1	5	0	60	479.049	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.61	17.17	-46.27	0	5	-1	61	478.041	5	↓ MOL2 SDF SMILES Flexibase

22716055

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-9-(4-hydroxy-3-methoxy-phenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]t (9R)-9-(4-hydroxy-3-methoxy-phen…

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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)	3.54	12.31	-23.47	2	10	0	135	479.518	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.71	12.24	-42.58	1	10	-1	137	478.51	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.54	13.16	-72.09	1	10	-1	138	478.51	6	↓ MOL2 SDF SMILES Flexibase

22716059

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9S)-9-(4-hydroxy-3-methoxy-phenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]t (9S)-9-(4-hydroxy-3-methoxy-phen…

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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)	3.54	12.31	-23.18	2	10	0	135	479.518	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.71	12.24	-42.32	1	10	-1	137	478.51	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.88	11.85	-42.35	1	10	-1	137	478.51	6	↓ MOL2 SDF SMILES Flexibase

22717387

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-2-benzylsulfanyl-9-(3-phenoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-o (9R)-2-benzylsulfanyl-9-(3-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)	5.97	17.37	-20.3	1	6	0	69	480.593	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.14	17.27	-48.02	0	6	-1	71	479.585	6	↓ MOL2 SDF SMILES Flexibase

22717392

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9S)-2-benzylsulfanyl-9-(3-phenoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-o (9S)-2-benzylsulfanyl-9-(3-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)	5.97	17.31	-20.58	1	6	0	69	480.593	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.14	17.18	-46.87	0	6	-1	71	479.585	6	↓ MOL2 SDF SMILES Flexibase

22717701

Analogs

17097176
17097177

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-6,6-dimethyl-2-(1-naphthylmethylsulfanyl)-9-(o-tolyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b] (9R)-6,6-dimethyl-2-(1-naphthylm…

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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)	6.45	17.95	-17.03	1	5	0	60	480.637	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.63	17.84	-46.24	0	5	-1	61	479.629	4	↓ MOL2 SDF SMILES Flexibase

22717705

Analogs

17097176
17097177

Draw Identity 99% 90% 80% 70%

Popular Name: (9S)-6,6-dimethyl-2-(1-naphthylmethylsulfanyl)-9-(o-tolyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b] (9S)-6,6-dimethyl-2-(1-naphthylm…

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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)	6.45	17.99	-17.27	1	5	0	60	480.637	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.63	17.7	-46.6	0	5	-1	61	479.629	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 3791
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 = 3791 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=3791&filter.purchasability=annotated

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<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": "3791"        

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