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ZINC Item

Suppliers, Protomers, & Similar Substances

5563859

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-chlorophenyl)-6-methyl-2-methylsulfanyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide 4-(4-chlorophenyl)-6-methyl-2-me…

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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	-2.8	-9.52	2	4	0	53	371.893	4	↓ MOL2 SDF SMILES Flexibase

5563861

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-methoxyphenyl)-6-methyl-2-methylsulfanyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide 4-(4-methoxyphenyl)-6-methyl-2-m…

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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)	3.78	-2.11	-9.51	2	5	0	62	367.474	5	↓ MOL2 SDF SMILES Flexibase

5563885

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-chlorophenyl)-6-methyl-2-methylsulfanyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide 4-(4-chlorophenyl)-6-methyl-2-me…

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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	-2.55	-9.61	2	4	0	53	371.893	4	↓ MOL2 SDF SMILES Flexibase

5563886

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-methoxyphenyl)-6-methyl-2-methylsulfanyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide 4-(4-methoxyphenyl)-6-methyl-2-m…

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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)	3.78	-2.38	-11.84	2	5	0	62	367.474	5	↓ MOL2 SDF SMILES Flexibase

17970759

Analogs

4875863

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.89	13.26	-10.5	1	8	0	95	414.437	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.07	13.23	-34.64	0	8	-1	97	413.429	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.07	13.76	-30.73	2	8	1	100	415.445	6	↓ MOL2 SDF SMILES Flexibase

17992489

Analogs

13110800

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl 7-(2-chlorophenyl)-5-methyl-4,7-dihydrotetraazolo[1,5-a]pyrimidine-6-carboxylate ethyl 7-(2-chlorophenyl)-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)	2.75	9.04	-12.74	1	7	0	82	319.752	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.93	9.33	-30.47	2	7	1	87	320.76	4	↓ MOL2 SDF SMILES Flexibase

17993774

Analogs

13125297

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.65	8.04	-10.51	1	7	0	82	271.28	3	↓ MOL2 SDF SMILES Flexibase

11990347

Analogs

11990348
36612264
36612265
646231
646232

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(7R)-7-[4-[(2-fluorophenyl)methoxy]-3-methoxy-phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a] 1-[(7R)-7-[4-[(2-fluorophenyl)me…

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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)	2.93	2.34	-12.65	1	7	0	78	408.433	6	↓ MOL2 SDF SMILES Flexibase

11990348

Analogs

36612264
36612265
646231
646232

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(7S)-7-[4-[(2-fluorophenyl)methoxy]-3-methoxy-phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a] 1-[(7S)-7-[4-[(2-fluorophenyl)me…

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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)	2.93	2.29	-12.05	1	7	0	78	408.433	6	↓ MOL2 SDF SMILES Flexibase

11990349

Analogs

11990350
12348921
12348929
38223085
38223086

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-9-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one (9R)-9-(3,4-dimethoxyphenyl)-5,6…

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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)	1.23	7.26	-18.49	1	8	0	91	327.344	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.41	7.53	-37.87	2	8	1	96	328.352	3	↓ MOL2 SDF SMILES Flexibase

11990350

Analogs

12348921
12348929
38223085
38223086
38223109

Draw Identity 99% 90% 80% 70%

Popular Name: (9S)-9-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one (9S)-9-(3,4-dimethoxyphenyl)-5,6…

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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)	1.23	7.26	-18.51	1	8	0	91	327.344	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.41	7.53	-37.71	2	8	1	96	328.352	3	↓ MOL2 SDF SMILES Flexibase

20358153

Analogs

5150113

Draw Identity 99% 90% 80% 70%

Popular Name: 1-benzyl-2,7,7-trimethyl-4,4-bis(trifluoromethyl)-6,8-dihydroquinazolin-5-one 1-benzyl-2,7,7-trimethyl-4,4-bis…

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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)	5.11	10.99	-21.94	0	3	0	33	418.381	4	↓ MOL2 SDF SMILES Flexibase

20613936

Analogs

36611865
36611866
2806870

Draw Identity 99% 90% 80% 70%

Popular Name: [(7R)-7-[4-(difluoromethoxy)-3-methoxy-phenyl]-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a [(7R)-7-[4-(difluoromethoxy)-3-m…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.82	11.74	-12.76	1	7	0	78	472.395	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.81	10.51	-39.18	0	7	-1	85	471.387	6	↓ MOL2 SDF SMILES Flexibase

12401353

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-chlorophenyl)-7-isobutyl-5,5-bis(trifluoromethyl)-8H-pyrimido[5,6-e]pyrimidine-2,4-dione 1-(4-chlorophenyl)-7-isobutyl-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)	4.57	9.45	-16.98	2	6	0	79	468.785	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.20	9.15	-30.37	1	6	-1	86	467.777	5	↓ MOL2 SDF SMILES Flexibase

12401543

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-fluorophenyl)-8-isobutyl-4,4-bis(trifluoromethyl)-1H-pyrimido[5,6-e]pyrimidine-5,7-dione 2-(4-fluorophenyl)-8-isobutyl-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)	3.17	8.09	-19.89	2	6	0	79	452.33	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.80	7.85	-30.1	1	6	-1	86	451.322	5	↓ MOL2 SDF SMILES Flexibase

12402216

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-benzyl-2-(2-furyl)-7,7-dimethyl-4,4-bis(trifluoromethyl)-6,8-dihydroquinazolin-5-one 1-benzyl-2-(2-furyl)-7,7-dimethy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.91	12.33	-19.77	0	4	0	46	470.413	5	↓ MOL2 SDF SMILES Flexibase

12402217

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-cyclohexylethyl)-1-(2-furylmethyl)-7,7-dimethyl-4,4-bis(trifluoromethyl)-6,8-dihydroquinazolin- 2-(2-cyclohexylethyl)-1-(2-furyl…

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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)	7.00	14.34	-21.69	0	4	0	46	504.515	7	↓ MOL2 SDF SMILES Flexibase

12402218

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-furylmethyl)-7,7-dimethyl-2-phenethyl-4,4-bis(trifluoromethyl)-6,8-dihydroquinazolin-5-one 1-(2-furylmethyl)-7,7-dimethyl-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)	6.31	14.02	-18.67	0	4	0	46	498.467	7	↓ MOL2 SDF SMILES Flexibase

12402219

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-furylmethyl)-7,7-dimethyl-2-(2-thienyl)-4,4-bis(trifluoromethyl)-6,8-dihydroquinazolin-5-one 1-(2-furylmethyl)-7,7-dimethyl-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)	4.81	11.11	-21.62	0	4	0	46	476.442	5	↓ MOL2 SDF SMILES Flexibase

12402220

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-fluorophenyl)-7,7-dimethyl-2-(3-pyridyl)-4,4-bis(trifluoromethyl)-6,8-dihydroquinazolin-5-one 1-(4-fluorophenyl)-7,7-dimethyl-…

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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	5.02	-19.03	0	4	0	46	485.403	4	↓ MOL2 SDF SMILES Flexibase

12539525

Analogs

12539528

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-[4-(difluoromethoxy)phenyl]-5-methyl-N-phenyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo (7R)-7-[4-(difluoromethoxy)pheny…

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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)	4.44	11.2	-11.43	2	7	0	81	465.382	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.62	11.16	-35.56	1	7	-1	83	464.374	6	↓ MOL2 SDF SMILES Flexibase

12539528

Analogs

12539525

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-7-[4-(difluoromethoxy)phenyl]-5-methyl-N-phenyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo (7S)-7-[4-(difluoromethoxy)pheny…

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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)	4.44	11.19	-11.58	2	7	0	81	465.382	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.62	10.92	-35.63	1	7	-1	83	464.374	6	↓ MOL2 SDF SMILES Flexibase

22704609

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-9-(3-methoxyphenyl)-2-(1-naphthylmethylsulfanyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]qu (9R)-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	-21.53	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

Draw Identity 99% 90% 80% 70%

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

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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

22705471

Analogs

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Popular Name: (3S,12R)-3-(3,4-dimethoxyphenyl)-12-(4-fluorophenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a]benzim (3S,12R)-3-(3,4-dimethoxyphenyl)…

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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)	5.13	15.18	-17.39	1	6	0	65	469.516	4	↓ MOL2 SDF SMILES Flexibase

22705475

Analogs

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Popular Name: (3R,12R)-3-(3,4-dimethoxyphenyl)-12-(4-fluorophenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a]benzim (3R,12R)-3-(3,4-dimethoxyphenyl)…

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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)	5.13	15.17	-17.46	1	6	0	65	469.516	4	↓ MOL2 SDF SMILES Flexibase

22705480

Analogs

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Popular Name: (3S,12S)-3-(3,4-dimethoxyphenyl)-12-(4-fluorophenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a]benzim (3S,12S)-3-(3,4-dimethoxyphenyl)…

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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)	5.13	15.16	-17.53	1	6	0	65	469.516	4	↓ MOL2 SDF SMILES Flexibase

22705483

Analogs

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Popular Name: (3R,12S)-3-(3,4-dimethoxyphenyl)-12-(4-fluorophenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a]benzim (3R,12S)-3-(3,4-dimethoxyphenyl)…

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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)	5.13	15.17	-17.38	1	6	0	65	469.516	4	↓ MOL2 SDF SMILES Flexibase

22705842

Analogs

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Popular Name: 2-(1,3-benzoxazol-2-ylamino)-1'-benzyl-7,7-dimethyl-spiro[6,8-dihydro-1H-quinazoline-4,4'-piperidine 2-(1,3-benzoxazol-2-ylamino)-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)	4.45	13.27	-38.98	3	7	1	84	470.597	4	↓ 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

22706375

Analogs

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Popular Name: (4S,7S)-2-(1,3-benzoxazol-2-ylamino)-4-(3,5-difluorophenyl)-7-phenyl-4,6,7,8-tetrahydro-1H-quinazoli (4S,7S)-2-(1,3-benzoxazol-2-ylam…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.31	13.33	-23.56	2	6	0	80	470.479	4	↓ MOL2 SDF SMILES Flexibase

22706378

Analogs

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Popular Name: (4R,7S)-2-(1,3-benzoxazol-2-ylamino)-4-(3,5-difluorophenyl)-7-phenyl-4,6,7,8-tetrahydro-1H-quinazoli (4R,7S)-2-(1,3-benzoxazol-2-ylam…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.31	12.72	-24.27	2	6	0	80	470.479	4	↓ MOL2 SDF SMILES Flexibase

22706380

Analogs

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Popular Name: (4S,7R)-2-(1,3-benzoxazol-2-ylamino)-4-(3,5-difluorophenyl)-7-phenyl-4,6,7,8-tetrahydro-1H-quinazoli (4S,7R)-2-(1,3-benzoxazol-2-ylam…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.31	12.07	-22.66	2	6	0	80	470.479	4	↓ MOL2 SDF SMILES Flexibase

22706383

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,7R)-2-(1,3-benzoxazol-2-ylamino)-4-(3,5-difluorophenyl)-7-phenyl-4,6,7,8-tetrahydro-1H-quinazoli (4R,7R)-2-(1,3-benzoxazol-2-ylam…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.31	12.66	-22.06	2	6	0	80	470.479	4	↓ 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

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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

22707889

Analogs

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Popular Name: (4S)-2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(p-tolyl)-1,4-dihydropyrimidine-5-ca (4S)-2-(1,3-benzoxazol-2-ylamino…

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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)	5.67	11.63	-18.41	3	7	0	92	471.948	5	↓ MOL2 SDF SMILES Flexibase

22707892

Analogs

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Popular Name: (4R)-2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(p-tolyl)-1,4-dihydropyrimidine-5-ca (4R)-2-(1,3-benzoxazol-2-ylamino…

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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)	5.67	11.25	-19.75	3	7	0	92	471.948	5	↓ MOL2 SDF SMILES Flexibase

22707895

Analogs

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Popular Name: (7R)-7-(4-chlorophenyl)-2,5-dimethyl-N-(4-phenoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin (7R)-7-(4-chlorophenyl)-2,5-dime…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.34	14.78	-11.52	2	7	0	81	471.948	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.52	15.31	-50.34	3	7	1	86	472.956	5	↓ MOL2 SDF SMILES Flexibase

22707898

Analogs

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Popular Name: (7S)-7-(4-chlorophenyl)-2,5-dimethyl-N-(4-phenoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin (7S)-7-(4-chlorophenyl)-2,5-dime…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.34	14.7	-11.97	2	7	0	81	471.948	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.52	15.05	-50.76	3	7	1	86	472.956	5	↓ MOL2 SDF SMILES Flexibase

22708129

Analogs

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Popular Name: (6S)-2-(1,3-benzoxazol-2-ylamino)-4-methyl-6-(5-nitro-2-furyl)-N-(p-tolyl)-3,6-dihydropyrimidine-5-c (6S)-2-(1,3-benzoxazol-2-ylamino…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.38	10.25	-20.08	3	11	0	151	472.461	6	↓ MOL2 SDF SMILES Flexibase

22708132

Analogs

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Popular Name: (6R)-2-(1,3-benzoxazol-2-ylamino)-4-methyl-6-(5-nitro-2-furyl)-N-(p-tolyl)-3,6-dihydropyrimidine-5-c (6R)-2-(1,3-benzoxazol-2-ylamino…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.38	10.06	-20.19	3	11	0	151	472.461	6	↓ MOL2 SDF SMILES Flexibase

22708458

Analogs

17096981
17096982
17096983

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Popular Name: (3S,12R)-12-(1H-indol-3-yl)-3-(4-isopropylphenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a]benzimida (3S,12R)-12-(1H-indol-3-yl)-3-(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)	6.99	18.31	-46.3	3	5	1	64	473.6	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.61	8.28	-23.22	3	6	0	88	438.911	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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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 = 2108 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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    window.zinc.embed('zinc-link', {
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