ZINC 12

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ZINC Item

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22705471

Analogs

Draw Identity 99% 90% 80% 70%

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

Draw Identity 99% 90% 80% 70%

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

22705480

Analogs

Draw Identity 99% 90% 80% 70%

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

Draw Identity 99% 90% 80% 70%

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

22708458

Analogs

17096981
17096982
17096983

Draw Identity 99% 90% 80% 70%

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

22708461

Analogs

17096981
17096982
17096983

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,12R)-12-(1H-indol-3-yl)-3-(4-isopropylphenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a]benzimida (3R,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	18.29	-46.16	3	5	1	64	473.6	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.13	11.95	-28.68	2	8	0	113	433.464	9	↓ MOL2 SDF SMILES Flexibase

22708464

Analogs

17096981
17096982
17096983

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,12S)-12-(1H-indol-3-yl)-3-(4-isopropylphenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a]benzimida (3S,12S)-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	18.29	-46.13	3	5	1	64	473.6	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.18	5.89	-20.56	5	8	0	123	440.544	11	↓ MOL2 SDF SMILES Flexibase

22708467

Analogs

17096981
17096982
17096983

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,12S)-12-(1H-indol-3-yl)-3-(4-isopropylphenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a]benzimida (3R,12S)-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	18.32	-46.24	3	5	1	64	473.6	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.59	9.34	-28.16	4	9	0	139	448.479	9	↓ MOL2 SDF SMILES Flexibase

22713743

Analogs

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Popular Name: (3S,12R)-3-(2,4-dimethoxyphenyl)-12-styryl-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a]benzimidazol-1-o (3S,12R)-3-(2,4-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)	5.65	16.4	-42.72	2	6	1	67	478.572	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.61	3.22	-13.37	2	7	0	87	314.345	3	↓ MOL2 SDF SMILES Flexibase

22713747

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,12R)-3-(2,4-dimethoxyphenyl)-12-styryl-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a]benzimidazol-1-o (3R,12R)-3-(2,4-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)	5.65	16.38	-42.87	2	6	1	67	478.572	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.14	5.07	-19.97	2	7	0	88	373.453	6	↓ MOL2 SDF SMILES Flexibase

22713751

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,12S)-3-(2,4-dimethoxyphenyl)-12-styryl-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a]benzimidazol-1-o (3S,12S)-3-(2,4-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)	5.65	15.9	-16.41	1	6	0	65	477.564	5	↓ MOL2 SDF SMILES Flexibase

22713755

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,12S)-3-(2,4-dimethoxyphenyl)-12-styryl-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a]benzimidazol-1-o (3R,12S)-3-(2,4-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)	5.65	15.89	-16.01	1	6	0	65	477.564	5	↓ MOL2 SDF SMILES Flexibase

22718492

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,12R)-12-phenyl-3-(3,4,5-trimethoxyphenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a]benzimidazol- (3S,12R)-12-phenyl-3-(3,4,5-trim…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.96	15.04	-19.18	1	7	0	75	481.552	5	↓ MOL2 SDF SMILES Flexibase

22718496

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,12R)-12-phenyl-3-(3,4,5-trimethoxyphenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a]benzimidazol- (3R,12R)-12-phenyl-3-(3,4,5-trim…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.96	15.04	-19.42	1	7	0	75	481.552	5	↓ MOL2 SDF SMILES Flexibase

22718500

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,12S)-12-phenyl-3-(3,4,5-trimethoxyphenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a]benzimidazol- (3S,12S)-12-phenyl-3-(3,4,5-trim…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.96	15.02	-19.16	1	7	0	75	481.552	5	↓ MOL2 SDF SMILES Flexibase

22718504

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,12S)-12-phenyl-3-(3,4,5-trimethoxyphenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a]benzimidazol- (3R,12S)-12-phenyl-3-(3,4,5-trim…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.96	15.03	-19.42	1	7	0	75	481.552	5	↓ MOL2 SDF SMILES Flexibase

22743420

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	5.62	15.61	-17.75	1	6	0	65	485.971	4	↓ MOL2 SDF SMILES Flexibase

22743425

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	5.62	15.61	-17.54	1	6	0	65	485.971	4	↓ MOL2 SDF SMILES Flexibase

22743428

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	5.62	15.63	-17.51	1	6	0	65	485.971	4	↓ MOL2 SDF SMILES Flexibase

22743432

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	5.62	15.62	-17.8	1	6	0	65	485.971	4	↓ MOL2 SDF SMILES Flexibase

22743436

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,12R)-3-(4-chlorophenyl)-12-(3-ethoxy-4-hydroxy-phenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a] (3R,12R)-3-(4-chlorophenyl)-12-(…

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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	14.44	-22.41	2	6	0	76	485.971	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.72	14.86	-51.57	3	6	1	78	486.979	4	↓ MOL2 SDF SMILES Flexibase

22743440

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,12S)-3-(4-chlorophenyl)-12-(3-ethoxy-4-hydroxy-phenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a] (3R,12S)-3-(4-chlorophenyl)-12-(…

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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	14.47	-22.35	2	6	0	76	485.971	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.72	14.89	-51.68	3	6	1	78	486.979	4	↓ MOL2 SDF SMILES Flexibase

22743444

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,12R)-3-(4-chlorophenyl)-12-(3-ethoxy-4-hydroxy-phenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a] (3S,12R)-3-(4-chlorophenyl)-12-(…

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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	14.45	-22.34	2	6	0	76	485.971	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.72	14.87	-51.66	3	6	1	78	486.979	4	↓ MOL2 SDF SMILES Flexibase

22743448

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,12S)-3-(4-chlorophenyl)-12-(3-ethoxy-4-hydroxy-phenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a] (3S,12S)-3-(4-chlorophenyl)-12-(…

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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	14.44	-22.28	2	6	0	76	485.971	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.72	14.86	-51.42	3	6	1	78	486.979	4	↓ MOL2 SDF SMILES Flexibase

22743452

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	5.57	15.12	-14.7	1	6	0	65	485.971	4	↓ MOL2 SDF SMILES Flexibase

22743456

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	5.57	15.11	-15.05	1	6	0	65	485.971	4	↓ MOL2 SDF SMILES Flexibase

22743460

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	5.57	15.1	-15.06	1	6	0	65	485.971	4	↓ MOL2 SDF SMILES Flexibase

22743464

Analogs

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

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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)	5.57	15.11	-14.72	1	6	0	65	485.971	4	↓ MOL2 SDF SMILES Flexibase

22745508

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,12S)-12-(2-thienyl)-3-(3,4,5-trimethoxyphenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a]benzimid (3S,12S)-12-(2-thienyl)-3-(3,4,5…

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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)	4.85	14.65	-48.33	2	7	1	76	488.589	5	↓ MOL2 SDF SMILES Flexibase

22745511

Analogs

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Popular Name: (3R,12S)-12-(2-thienyl)-3-(3,4,5-trimethoxyphenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a]benzimid (3R,12S)-12-(2-thienyl)-3-(3,4,5…

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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)	4.85	14.64	-48.96	2	7	1	76	488.589	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.81	8.28	-20.02	1	6	0	68	422.403	6	↓ MOL2 SDF SMILES Flexibase

22745515

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,12R)-12-(2-thienyl)-3-(3,4,5-trimethoxyphenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a]benzimid (3S,12R)-12-(2-thienyl)-3-(3,4,5…

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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)	4.85	14.17	-19.25	1	7	0	75	487.581	5	↓ MOL2 SDF SMILES Flexibase

22745519

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,12R)-12-(2-thienyl)-3-(3,4,5-trimethoxyphenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a]benzimid (3R,12R)-12-(2-thienyl)-3-(3,4,5…

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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)	4.85	14.16	-19.57	1	7	0	75	487.581	5	↓ MOL2 SDF SMILES Flexibase

22748709

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,12R)-3-(2,4-dimethoxyphenyl)-12-(1H-indol-3-yl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a]benzimi (3S,12R)-3-(2,4-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)	5.04	15.1	-48.18	3	7	1	82	491.571	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	7.34	-15.71	1	7	0	83	373.405	9	↓ MOL2 SDF SMILES Flexibase

22748712

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,12R)-3-(2,4-dimethoxyphenyl)-12-(1H-indol-3-yl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a]benzimi (3R,12R)-3-(2,4-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)	5.04	15.09	-48.79	3	7	1	82	491.571	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	6.92	-21.42	2	7	0	86	400.475	9	↓ MOL2 SDF SMILES Flexibase

22748716

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,12S)-3-(2,4-dimethoxyphenyl)-12-(1H-indol-3-yl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a]benzimi (3S,12S)-3-(2,4-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)	5.04	15.09	-48.71	3	7	1	82	491.571	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.80	5.91	-12.22	2	5	0	67	344.386	7	↓ MOL2 SDF SMILES Flexibase

22748719

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,12S)-3-(2,4-dimethoxyphenyl)-12-(1H-indol-3-yl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a]benzimi (3R,12S)-3-(2,4-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)	5.04	15.11	-48	3	7	1	82	491.571	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.65	8.37	-24.45	3	7	0	100	419.481	8	↓ MOL2 SDF SMILES Flexibase

22748723

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,12R)-3-(3,4-dimethoxyphenyl)-12-(1H-indol-3-yl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a]benzimi (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)	5.12	15.6	-52.33	3	7	1	82	491.571	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.15	9.31	-11.08	2	5	0	63	365.408	6	↓ MOL2 SDF SMILES Flexibase

22748727

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,12R)-3-(3,4-dimethoxyphenyl)-12-(1H-indol-3-yl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a]benzimi (3R,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)	5.12	15.59	-52.39	3	7	1	82	491.571	4	↓ MOL2 SDF SMILES Flexibase

22748731

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,12S)-3-(3,4-dimethoxyphenyl)-12-(1H-indol-3-yl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a]benzimi (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)	5.12	15.6	-52.39	3	7	1	82	491.571	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.08	1.32	-53.5	1	6	-1	87	300.338	4	↓ MOL2 SDF SMILES Flexibase

22748735

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,12S)-3-(3,4-dimethoxyphenyl)-12-(1H-indol-3-yl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a]benzimi (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)	5.12	15.6	-52.41	3	7	1	82	491.571	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.45	5.54	-14.05	1	6	0	77	354.435	5	↓ MOL2 SDF SMILES Flexibase

22752160

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,12R)-3-(2,4-dimethoxyphenyl)-12-(4-isopropylphenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a]ben (3S,12R)-3-(2,4-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)	6.40	16.52	-15.31	1	6	0	65	493.607	5	↓ MOL2 SDF SMILES Flexibase

22752166

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,12R)-3-(2,4-dimethoxyphenyl)-12-(4-isopropylphenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a]ben (3R,12R)-3-(2,4-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)	6.40	16.52	-15.67	1	6	0	65	493.607	5	↓ MOL2 SDF SMILES Flexibase

22752173

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,12S)-3-(2,4-dimethoxyphenyl)-12-(4-isopropylphenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a]ben (3S,12S)-3-(2,4-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)	6.40	16.53	-15.73	1	6	0	65	493.607	5	↓ MOL2 SDF SMILES Flexibase

22752181

Analogs

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Popular Name: (3R,12S)-3-(2,4-dimethoxyphenyl)-12-(4-isopropylphenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a]ben (3R,12S)-3-(2,4-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)	6.40	16.52	-15.33	1	6	0	65	493.607	5	↓ MOL2 SDF SMILES Flexibase

22752186

Analogs

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Popular Name: (3R,12R)-12-(3-ethoxy-4-hydroxy-phenyl)-3-(4-isopropylphenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2 (3R,12R)-12-(3-ethoxy-4-hydroxy-…

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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)	6.55	15.87	-20.76	2	6	0	76	493.607	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.55	16.29	-48.65	3	6	1	78	494.615	5	↓ MOL2 SDF SMILES Flexibase

22752194

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Popular Name: (3R,12S)-12-(3-ethoxy-4-hydroxy-phenyl)-3-(4-isopropylphenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2 (3R,12S)-12-(3-ethoxy-4-hydroxy-…

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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)	6.55	15.89	-20.65	2	6	0	76	493.607	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.55	16.31	-48.68	3	6	1	78	494.615	5	↓ MOL2 SDF SMILES Flexibase

22752201

Analogs

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Popular Name: (3S,12R)-12-(3-ethoxy-4-hydroxy-phenyl)-3-(4-isopropylphenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2 (3S,12R)-12-(3-ethoxy-4-hydroxy-…

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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)	6.55	15.89	-20.65	2	6	0	76	493.607	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.55	16.32	-48.73	3	6	1	78	494.615	5	↓ MOL2 SDF SMILES Flexibase

22752207

Analogs

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Popular Name: (3S,12S)-12-(3-ethoxy-4-hydroxy-phenyl)-3-(4-isopropylphenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2 (3S,12S)-12-(3-ethoxy-4-hydroxy-…

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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)	6.55	15.87	-20.68	2	6	0	76	493.607	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.55	16.29	-48.44	3	6	1	78	494.615	5	↓ MOL2 SDF SMILES Flexibase

22755014

Analogs

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Popular Name: (3S,12R)-12-(p-tolyl)-3-(3,4,5-trimethoxyphenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a]benzimidaz (3S,12R)-12-(p-tolyl)-3-(3,4,5-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)	5.40	15.71	-19.39	1	7	0	75	495.579	5	↓ MOL2 SDF SMILES Flexibase

22755019

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,12R)-12-(p-tolyl)-3-(3,4,5-trimethoxyphenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a]benzimidaz (3R,12R)-12-(p-tolyl)-3-(3,4,5-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)	5.40	15.7	-19.16	1	7	0	75	495.579	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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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 = 110904 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=110904&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": "110904"        

    });
</script>

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