ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

9421967

Analogs

13728671
13728674
13728678
13728681

Draw Identity 99% 90% 80% 70%

Popular Name: 9-benzyl-7,7-dioxo-8-(4-pyridylmethyl)-7$l^{6}-thia-8-azabicyclo[4.4.0]deca-2,4,11-trien-10-ol 9-benzyl-7,7-dioxo-8-(4-pyridylm…

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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)	2.15	-5.86	-13.39	1	5	0	70	380.469	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.15	-5.75	-43.7	2	5	1	71	381.477	4	↓ MOL2 SDF SMILES Flexibase

9421968

Analogs

13728671
13728674
13728678
13728681

Draw Identity 99% 90% 80% 70%

Popular Name: 9-benzyl-7,7-dioxo-8-(4-pyridylmethyl)-7$l^{6}-thia-8-azabicyclo[4.4.0]deca-2,4,11-trien-10-ol 9-benzyl-7,7-dioxo-8-(4-pyridylm…

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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)	2.15	-6.02	-15.37	1	5	0	70	380.469	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.15	-5.91	-43.88	2	5	1	71	381.477	4	↓ MOL2 SDF SMILES Flexibase

9421969

Analogs

13728671
13728674
13728678
13728681

Draw Identity 99% 90% 80% 70%

Popular Name: 9-benzyl-7,7-dioxo-8-(4-pyridylmethyl)-7$l^{6}-thia-8-azabicyclo[4.4.0]deca-2,4,11-trien-10-ol 9-benzyl-7,7-dioxo-8-(4-pyridylm…

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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)	2.15	-5.62	-13.7	1	5	0	70	380.469	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.15	-5.51	-41.24	2	5	1	71	381.477	4	↓ MOL2 SDF SMILES Flexibase

9421970

Analogs

13728671
13728674
13728678
13728681

Draw Identity 99% 90% 80% 70%

Popular Name: 9-benzyl-7,7-dioxo-8-(4-pyridylmethyl)-7$l^{6}-thia-8-azabicyclo[4.4.0]deca-2,4,11-trien-10-ol 9-benzyl-7,7-dioxo-8-(4-pyridylm…

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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)	2.15	-5.86	-13.76	1	5	0	70	380.469	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.15	-5.75	-43.99	2	5	1	71	381.477	4	↓ MOL2 SDF SMILES Flexibase

9422049

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-benzyl-7,7-dioxo-9-(4-pyridylmethyl)-7$l^{6}-thia-8-azabicyclo[4.4.0]deca-2,4,11-trien-10-ol 8-benzyl-7,7-dioxo-9-(4-pyridylm…

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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)	2.15	-5.85	-14.83	1	5	0	70	380.469	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.15	-5.74	-53.2	2	5	1	71	381.477	4	↓ MOL2 SDF SMILES Flexibase

9422050

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-benzyl-7,7-dioxo-9-(4-pyridylmethyl)-7$l^{6}-thia-8-azabicyclo[4.4.0]deca-2,4,11-trien-10-ol 8-benzyl-7,7-dioxo-9-(4-pyridylm…

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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)	2.15	-5.61	-14.04	1	5	0	70	380.469	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.15	-5.49	-51.77	2	5	1	71	381.477	4	↓ MOL2 SDF SMILES Flexibase

9422253

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9-[(4-dimethylaminophenyl)methyl]-8-methyl-7,7-dioxo-7$l^{6}-thia-8-azabicyclo[4.4.0]deca-2,4,11-tri 9-[(4-dimethylaminophenyl)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)	2.15	-6.06	-13.27	1	5	0	60	346.452	3	↓ MOL2 SDF SMILES Flexibase

9422254

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9-[(4-dimethylaminophenyl)methyl]-8-methyl-7,7-dioxo-7$l^{6}-thia-8-azabicyclo[4.4.0]deca-2,4,11-tri 9-[(4-dimethylaminophenyl)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)	2.15	-5.54	-12.79	1	5	0	60	346.452	3	↓ MOL2 SDF SMILES Flexibase

13680823

Analogs

8991574
8991575
8991576

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-3-[(1-methylpyrrol-2-yl)methyl]-1,1-dioxo-2-(3-phenylpropyl)-3,4-dihydrobenzo[e]thiazin-4-ol (3S,4S)-3-[(1-methylpyrrol-2-yl)…

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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)	3.59	8.43	-15.62	1	5	0	63	410.539	6	↓ MOL2 SDF SMILES Flexibase

13680865

Analogs

8991701
8991702

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-3-(2H-chromen-3-ylmethyl)-2-methyl-1,1-dioxo-3,4-dihydrobenzo[e]thiazin-4-ol (3S,4S)-3-(2H-chromen-3-ylmethyl…

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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)	2.49	3.85	-14.37	1	5	0	67	357.431	2	↓ MOL2 SDF SMILES Flexibase

13680868

Analogs

8991701
8991702

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-3-(2H-chromen-3-ylmethyl)-2-methyl-1,1-dioxo-3,4-dihydrobenzo[e]thiazin-4-ol (3R,4S)-3-(2H-chromen-3-ylmethyl…

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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)	2.49	3.97	-13.36	1	5	0	67	357.431	2	↓ MOL2 SDF SMILES Flexibase

13680929

Analogs

8991901
8991902

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-3-[[5-(4-fluorophenyl)-2-furyl]methyl]-2-methyl-1,1-dioxo-3,4-dihydrobenzo[e]thiazin-4-ol (3S,4S)-3-[[5-(4-fluorophenyl)-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)	3.38	5.4	-13.81	1	5	0	71	387.432	3	↓ MOL2 SDF SMILES Flexibase

13680932

Analogs

8991901
8991902

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-3-[[5-(4-fluorophenyl)-2-furyl]methyl]-2-methyl-1,1-dioxo-3,4-dihydrobenzo[e]thiazin-4-ol (3R,4S)-3-[[5-(4-fluorophenyl)-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)	3.38	6.44	-18.94	1	5	0	71	387.432	3	↓ MOL2 SDF SMILES Flexibase

13681132

Analogs

8992589
8992590

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-3-[(3-chlorophenyl)methyl]-2-methyl-1,1-dioxo-3,4-dihydrobenzo[e]thiazin-4-ol (3S,4S)-3-[(3-chlorophenyl)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)	2.70	3.86	-13.62	1	4	0	58	337.828	2	↓ MOL2 SDF SMILES Flexibase

13681135

Analogs

8992589
8992590

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-3-[(3-chlorophenyl)methyl]-2-methyl-1,1-dioxo-3,4-dihydrobenzo[e]thiazin-4-ol (3R,4S)-3-[(3-chlorophenyl)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)	2.70	3.99	-11.95	1	4	0	58	337.828	2	↓ MOL2 SDF SMILES Flexibase

13681288

Analogs

9048026
9048030

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-3-(1H-indol-3-ylmethyl)-2-methyl-1,1-dioxo-3,4-dihydrobenzo[e]thiazin-4-ol (3S,4S)-3-(1H-indol-3-ylmethyl)-…

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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)	2.19	3.44	-15.62	2	5	0	73	342.42	2	↓ MOL2 SDF SMILES Flexibase

13681291

Analogs

9048026
9048030

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-3-(1H-indol-3-ylmethyl)-2-methyl-1,1-dioxo-3,4-dihydrobenzo[e]thiazin-4-ol (3R,4S)-3-(1H-indol-3-ylmethyl)-…

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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)	2.19	3.94	-13.35	2	5	0	73	342.42	2	↓ MOL2 SDF SMILES Flexibase

13681325

Analogs

9048271
9048277

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methyl-1,1-dioxo-3,4-dihydrobenzo[e]thiazin-4-o (3S,4S)-3-(2,3-dihydro-1,4-benzo…

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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)	1.55	2.51	-15.96	1	6	0	76	361.419	2	↓ MOL2 SDF SMILES Flexibase

13681328

Analogs

9048271
9048277

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methyl-1,1-dioxo-3,4-dihydrobenzo[e]thiazin-4-o (3R,4S)-3-(2,3-dihydro-1,4-benzo…

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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)	1.55	2.64	-14.41	1	6	0	76	361.419	2	↓ MOL2 SDF SMILES Flexibase

13681383

Analogs

9049013
9049018

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-2-methyl-1,1-dioxo-3-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydrobenzo[e]thiazin-4-ol (3R,4S)-2-methyl-1,1-dioxo-3-[(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)	1.68	2.61	-17.14	1	7	0	85	393.461	5	↓ MOL2 SDF SMILES Flexibase

13681386

Analogs

9049013
9049018

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-2-methyl-1,1-dioxo-3-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydrobenzo[e]thiazin-4-ol (3S,4S)-2-methyl-1,1-dioxo-3-[(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)	1.68	2.48	-17.94	1	7	0	85	393.461	5	↓ MOL2 SDF SMILES Flexibase

13681490

Analogs

8993296
8993297

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-2-isobutyl-3-[(6-methoxy-2-quinolyl)methyl]-1,1-dioxo-3,4-dihydrobenzo[e]thiazin-4-ol (3R,4S)-2-isobutyl-3-[(6-methoxy…

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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)	3.27	7.27	-19.22	1	6	0	80	426.538	5	↓ MOL2 SDF SMILES Flexibase

13681493

Analogs

8993296
8993297

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-2-isobutyl-3-[(6-methoxy-2-quinolyl)methyl]-1,1-dioxo-3,4-dihydrobenzo[e]thiazin-4-ol (3S,4S)-2-isobutyl-3-[(6-methoxy…

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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)	3.27	6.16	-15.15	1	6	0	80	426.538	5	↓ MOL2 SDF SMILES Flexibase

13681523

Analogs

9050923
9050926

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-3-[(2-methoxyphenyl)methyl]-2-methyl-1,1-dioxo-3,4-dihydrobenzo[e]thiazin-4-ol (3R,4S)-3-[(2-methoxyphenyl)meth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.05	2.91	-13.66	1	5	0	67	333.409	3	↓ MOL2 SDF SMILES Flexibase

13681527

Analogs

9050923
9050926

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-3-[(2-methoxyphenyl)methyl]-2-methyl-1,1-dioxo-3,4-dihydrobenzo[e]thiazin-4-ol (3S,4S)-3-[(2-methoxyphenyl)meth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.05	2.71	-13.92	1	5	0	67	333.409	3	↓ MOL2 SDF SMILES Flexibase

13681635

Analogs

8993443
8993444

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-2-methyl-1,1-dioxo-3-(4-pyridylmethyl)-3,4-dihydrobenzo[e]thiazin-4-ol (3S,4S)-2-methyl-1,1-dioxo-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)	0.75	1.59	-14.31	1	5	0	71	304.371	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.75	2.04	-50.05	2	5	1	72	305.379	2	↓ MOL2 SDF SMILES Flexibase

13681638

Analogs

8993443
8993444

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-2-methyl-1,1-dioxo-3-(4-pyridylmethyl)-3,4-dihydrobenzo[e]thiazin-4-ol (3R,4S)-2-methyl-1,1-dioxo-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)	0.75	1.72	-13.59	1	5	0	71	304.371	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.75	2.18	-49.8	2	5	1	72	305.379	2	↓ MOL2 SDF SMILES Flexibase

13681707

Analogs

9053782

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-3-[(2-hydroxyphenyl)methyl]-2-methyl-1,1-dioxo-3,4-dihydrobenzo[e]thiazin-4-ol (3S,4S)-3-[(2-hydroxyphenyl)meth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.98	0.58	-14.56	2	5	0	78	319.382	2	↓ MOL2 SDF SMILES Flexibase

13681710

Analogs

9053782

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Popular Name: (3R,4S)-3-[(2-hydroxyphenyl)methyl]-2-methyl-1,1-dioxo-3,4-dihydrobenzo[e]thiazin-4-ol (3R,4S)-3-[(2-hydroxyphenyl)meth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.98	0.88	-11.6	2	5	0	78	319.382	2	↓ MOL2 SDF SMILES Flexibase

13682395

Analogs

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Popular Name: (3R,4S)-2-isopropyl-1,1-dioxo-3-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydrobenzo[e]thiazin-4-ol (3R,4S)-2-isopropyl-1,1-dioxo-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)	2.35	4.16	-16.93	1	7	0	85	421.515	6	↓ MOL2 SDF SMILES Flexibase

13682400

Analogs

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Popular Name: (3S,4S)-2-isopropyl-1,1-dioxo-3-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydrobenzo[e]thiazin-4-ol (3S,4S)-2-isopropyl-1,1-dioxo-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)	2.35	4.14	-18.25	1	7	0	85	421.515	6	↓ MOL2 SDF SMILES Flexibase

13682403

Analogs

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Popular Name: (3R,4R)-2-isopropyl-1,1-dioxo-3-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydrobenzo[e]thiazin-4-ol (3R,4R)-2-isopropyl-1,1-dioxo-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)	2.35	4.15	-18.26	1	7	0	85	421.515	6	↓ MOL2 SDF SMILES Flexibase

13682406

Analogs

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Popular Name: (3S,4R)-2-isopropyl-1,1-dioxo-3-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydrobenzo[e]thiazin-4-ol (3S,4R)-2-isopropyl-1,1-dioxo-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)	2.35	4.13	-16.42	1	7	0	85	421.515	6	↓ MOL2 SDF SMILES Flexibase

13682517

Analogs

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Popular Name: (3R,4S)-3-[[5-(4-fluorophenyl)-2-furyl]methyl]-1,1-dioxo-3,4-dihydro-2H-benzo[e]thiazin-4-ol (3R,4S)-3-[[5-(4-fluorophenyl)-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)	3.14	4.54	-19.15	2	5	0	80	373.405	3	↓ MOL2 SDF SMILES Flexibase

13682521

Analogs

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Popular Name: (3R,4R)-3-[[5-(4-fluorophenyl)-2-furyl]methyl]-1,1-dioxo-3,4-dihydro-2H-benzo[e]thiazin-4-ol (3R,4R)-3-[[5-(4-fluorophenyl)-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)	3.14	3.92	-18.29	2	5	0	80	373.405	3	↓ MOL2 SDF SMILES Flexibase

13682525

Analogs

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Popular Name: (3S,4S)-3-[[5-(4-fluorophenyl)-2-furyl]methyl]-1,1-dioxo-3,4-dihydro-2H-benzo[e]thiazin-4-ol (3S,4S)-3-[[5-(4-fluorophenyl)-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)	3.14	3.94	-17.26	2	5	0	80	373.405	3	↓ MOL2 SDF SMILES Flexibase

13682529

Analogs

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Popular Name: (3S,4R)-3-[[5-(4-fluorophenyl)-2-furyl]methyl]-1,1-dioxo-3,4-dihydro-2H-benzo[e]thiazin-4-ol (3S,4R)-3-[[5-(4-fluorophenyl)-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)	3.14	3.96	-14.98	2	5	0	80	373.405	3	↓ MOL2 SDF SMILES Flexibase

13682980

Analogs

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Popular Name: (3R,4S)-3-[(5-methoxy-1H-indol-3-yl)methyl]-1,1-dioxo-2-(4-pyridylmethyl)-3,4-dihydrobenzo[e]thiazin (3R,4S)-3-[(5-methoxy-1H-indol-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)	2.34	4.63	-12.8	2	7	0	96	449.532	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.34	4.91	-41.06	3	7	1	97	450.54	5	↓ MOL2 SDF SMILES Flexibase

13682985

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-3-[(5-methoxy-1H-indol-3-yl)methyl]-1,1-dioxo-2-(4-pyridylmethyl)-3,4-dihydrobenzo[e]thiazin (3S,4S)-3-[(5-methoxy-1H-indol-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)	2.34	4.51	-22.3	2	7	0	96	449.532	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.34	4.79	-44.86	3	7	1	97	450.54	5	↓ MOL2 SDF SMILES Flexibase

13682989

Analogs

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Popular Name: (3R,4R)-3-[(5-methoxy-1H-indol-3-yl)methyl]-1,1-dioxo-2-(4-pyridylmethyl)-3,4-dihydrobenzo[e]thiazin (3R,4R)-3-[(5-methoxy-1H-indol-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)	2.34	4.67	-17.07	2	7	0	96	449.532	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.34	4.94	-47.17	3	7	1	97	450.54	5	↓ MOL2 SDF SMILES Flexibase

13682993

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4R)-3-[(5-methoxy-1H-indol-3-yl)methyl]-1,1-dioxo-2-(4-pyridylmethyl)-3,4-dihydrobenzo[e]thiazin (3S,4R)-3-[(5-methoxy-1H-indol-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)	2.34	5.16	-16.99	2	7	0	96	449.532	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.34	5.44	-42.59	3	7	1	97	450.54	5	↓ MOL2 SDF SMILES Flexibase

13684058

Analogs

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Popular Name: (3R,4S)-3-[(2-hydroxy-3-methoxy-phenyl)methyl]-2-methyl-1,1-dioxo-3,4-dihydrobenzo[e]thiazin-4-ol (3R,4S)-3-[(2-hydroxy-3-methoxy-…

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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)	1.59	0.73	-12.41	2	6	0	87	349.408	3	↓ MOL2 SDF SMILES Flexibase

13684062

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-3-[(2-hydroxy-3-methoxy-phenyl)methyl]-2-methyl-1,1-dioxo-3,4-dihydrobenzo[e]thiazin-4-ol (3S,4S)-3-[(2-hydroxy-3-methoxy-…

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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)	1.59	0.54	-16.77	2	6	0	87	349.408	3	↓ MOL2 SDF SMILES Flexibase

13684066

Analogs

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Popular Name: (3R,4R)-3-[(2-hydroxy-3-methoxy-phenyl)methyl]-2-methyl-1,1-dioxo-3,4-dihydrobenzo[e]thiazin-4-ol (3R,4R)-3-[(2-hydroxy-3-methoxy-…

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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)	1.59	1.92	-15.19	2	6	0	87	349.408	3	↓ MOL2 SDF SMILES Flexibase

13684071

Analogs

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Popular Name: (3S,4R)-3-[(2-hydroxy-3-methoxy-phenyl)methyl]-2-methyl-1,1-dioxo-3,4-dihydrobenzo[e]thiazin-4-ol (3S,4R)-3-[(2-hydroxy-3-methoxy-…

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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)	1.59	0.66	-15.01	2	6	0	87	349.408	3	↓ MOL2 SDF SMILES Flexibase

13684163

Analogs

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Popular Name: (3R,4S)-1,1-dioxo-3-(2-pyridylmethyl)-2-(4-pyridylmethyl)-3,4-dihydrobenzo[e]thiazin-4-ol (3R,4S)-1,1-dioxo-3-(2-pyridylme…

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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)	0.98	3.88	-15.23	1	6	0	83	381.457	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.98	4.16	-39.41	2	6	1	85	382.465	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.98	4.15	-52.47	2	6	1	85	382.465	4	↓ MOL2 SDF SMILES Flexibase

13684167

Analogs

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Popular Name: (3R,4R)-1,1-dioxo-3-(2-pyridylmethyl)-2-(4-pyridylmethyl)-3,4-dihydrobenzo[e]thiazin-4-ol (3R,4R)-1,1-dioxo-3-(2-pyridylme…

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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)	0.98	4.66	-19.11	1	6	0	83	381.457	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.98	4.94	-42.01	2	6	1	85	382.465	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.98	4.52	-47.64	2	6	1	85	382.465	4	↓ MOL2 SDF SMILES Flexibase

13684171

Analogs

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Popular Name: (3S,4S)-1,1-dioxo-3-(2-pyridylmethyl)-2-(4-pyridylmethyl)-3,4-dihydrobenzo[e]thiazin-4-ol (3S,4S)-1,1-dioxo-3-(2-pyridylme…

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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)	0.98	4.03	-15.97	1	6	0	83	381.457	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.98	4.3	-45.11	2	6	1	85	382.465	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.98	4.22	-55.97	2	6	1	85	382.465	4	↓ MOL2 SDF SMILES Flexibase

13684174

Analogs

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Popular Name: (3S,4R)-1,1-dioxo-3-(2-pyridylmethyl)-2-(4-pyridylmethyl)-3,4-dihydrobenzo[e]thiazin-4-ol (3S,4R)-1,1-dioxo-3-(2-pyridylme…

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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)	0.98	4.45	-13.75	1	6	0	83	381.457	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.98	4.73	-40.53	2	6	1	85	382.465	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.98	4.71	-51.26	2	6	1	85	382.465	4	↓ MOL2 SDF SMILES Flexibase

65525520

Analogs

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Popular Name: 6-[(4S)-2-methyl-1,1-dioxo-3,4-dihydrothieno[2,3-e]thiazin-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one 6-[(4S)-2-methyl-1,1-dioxo-3,4-d…

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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)	0.76	2.94	-20.52	0	6	0	71	335.41	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 7118
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 = 7118 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=7118&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": "7118"        

    });
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