ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

60523138

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-benzyloxy-3-(4-ethoxy-1-piperidyl)propan-2-ol (2S)-1-benzyloxy-3-(4-ethoxy-1-p…

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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)	1.29	6.17	-40.72	2	4	1	43	294.415	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.29	3.91	-7.52	1	4	0	42	293.407	8	↓ MOL2 SDF SMILES Flexibase

61332712

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-[(2S)-3-benzyloxy-2-hydroxy-propyl]-4-piperidyl]acetamide 2-[1-[(2S)-3-benzyloxy-2-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)	1.24	3.58	-41.44	4	5	1	77	307.414	8	↓ MOL2 SDF SMILES Flexibase

61332717

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-[(2R)-2-hydroxy-3-[(4-methoxyphenyl)methoxy]propyl]-4-piperidyl]acetamide 2-[1-[(2R)-2-hydroxy-3-[(4-metho…

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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)	1.29	2.89	-44.91	4	6	1	86	337.44	9	↓ MOL2 SDF SMILES Flexibase

16577779

Analogs

16577784
16577787
35075008
35075009

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(2R,6R)-2,6-dimethyl-1-piperidyl]-3-(p-tolylmethoxy)propan-2-ol (2R)-1-[(2R,6R)-2,6-dimethyl-1-p…

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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)	3.29	7.87	-33.22	2	3	1	34	292.443	6	↓ MOL2 SDF SMILES Flexibase

16577784

Analogs

16577787
35075008
35075009
16577779

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(2R,6S)-2,6-dimethyl-1-piperidyl]-3-(p-tolylmethoxy)propan-2-ol (2R)-1-[(2R,6S)-2,6-dimethyl-1-p…

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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)	3.29	7.84	-33.75	2	3	1	34	292.443	6	↓ MOL2 SDF SMILES Flexibase

16577787

Analogs

35075008
35075009
16577779
16577784

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(2S,6S)-2,6-dimethyl-1-piperidyl]-3-(p-tolylmethoxy)propan-2-ol (2R)-1-[(2S,6S)-2,6-dimethyl-1-p…

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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)	3.29	7.65	-33.1	2	3	1	34	292.443	6	↓ MOL2 SDF SMILES Flexibase

16577996

Analogs

16577999
4263233

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-2-hydroxy-3-(p-tolylmethoxy)propyl]-2,2,6,6-tetramethyl-piperidin-4-ol 1-[(2S)-2-hydroxy-3-(p-tolylmeth…

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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)	3.10	5.85	-34.46	3	4	1	54	336.496	6	↓ MOL2 SDF SMILES Flexibase

16577999

Analogs

16577996
4263233

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R)-2-hydroxy-3-(p-tolylmethoxy)propyl]-2,2,6,6-tetramethyl-piperidin-4-ol 1-[(2R)-2-hydroxy-3-(p-tolylmeth…

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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)	3.10	5.07	-33.83	3	4	1	54	336.496	6	↓ MOL2 SDF SMILES Flexibase

16578423

Analogs

16578425
37847907
37847908
37847909
37847910

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(p-tolylmethoxy)-3-(2,2,6,6-tetramethyl-1-piperidyl)propan-2-ol (2S)-1-(p-tolylmethoxy)-3-(2,2,6…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.25	9.2	-31.39	2	3	1	34	320.497	6	↓ MOL2 SDF SMILES Flexibase

16578425

Analogs

37847907
37847908
37847909
37847910
37848909

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(p-tolylmethoxy)-3-(2,2,6,6-tetramethyl-1-piperidyl)propan-2-ol (2R)-1-(p-tolylmethoxy)-3-(2,2,6…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.25	8.41	-30.34	2	3	1	34	320.497	6	↓ MOL2 SDF SMILES Flexibase

16578583

Analogs

16578587
16578588
16578867
16578869
35075005

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(3R,5R)-3,5-dimethyl-1-piperidyl]-3-(p-tolylmethoxy)propan-2-ol (2R)-1-[(3R,5R)-3,5-dimethyl-1-p…

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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)	3.35	8	-37.42	2	3	1	34	292.443	6	↓ MOL2 SDF SMILES Flexibase

16578587

Analogs

16578588
16578867
16578869
35075005
35075006

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(3R,5S)-3,5-dimethyl-1-piperidyl]-3-(p-tolylmethoxy)propan-2-ol (2R)-1-[(3R,5S)-3,5-dimethyl-1-p…

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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)	3.35	8.1	-37.16	2	3	1	34	292.443	6	↓ MOL2 SDF SMILES Flexibase

16578588

Analogs

16578867
16578869
35075005
35075006
35075007

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(3S,5S)-3,5-dimethyl-1-piperidyl]-3-(p-tolylmethoxy)propan-2-ol (2R)-1-[(3S,5S)-3,5-dimethyl-1-p…

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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)	3.35	8.17	-36.71	2	3	1	34	292.443	6	↓ MOL2 SDF SMILES Flexibase

16578867

Analogs

16578869
35075005
35075006
35075007
16578583

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(3R)-3-methyl-1-piperidyl]-3-(p-tolylmethoxy)propan-2-ol (2R)-1-[(3R)-3-methyl-1-piperidy…

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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)	2.87	7.44	-36.77	2	3	1	34	278.416	6	↓ MOL2 SDF SMILES Flexibase

16578869

Analogs

35075005
35075006
35075007
16578583
16578587

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(3S)-3-methyl-1-piperidyl]-3-(p-tolylmethoxy)propan-2-ol (2R)-1-[(3S)-3-methyl-1-piperidy…

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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)	2.87	7.54	-36.86	2	3	1	34	278.416	6	↓ MOL2 SDF SMILES Flexibase

16579125

Analogs

16579126

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(4-methyl-1-piperidyl)-3-(p-tolylmethoxy)propan-2-ol (2R)-1-(4-methyl-1-piperidyl)-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)	2.87	7.59	-37.24	2	3	1	34	278.416	6	↓ MOL2 SDF SMILES Flexibase

16579126

Analogs

16579125

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(4-methyl-1-piperidyl)-3-(p-tolylmethoxy)propan-2-ol (2S)-1-(4-methyl-1-piperidyl)-3-…

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Activity (Go SEA)

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)	2.87	7.57	-37.33	2	3	1	34	278.416	6	↓ MOL2 SDF SMILES Flexibase

16579275

Analogs

16579277
37849575
37849576

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(1-piperidyl)-3-(p-tolylmethoxy)propan-2-ol (2S)-1-(1-piperidyl)-3-(p-tolylm…

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Activity (Go SEA)

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)	2.63	6.83	-36.59	2	3	1	34	264.389	6	↓ MOL2 SDF SMILES Flexibase

16579277

Analogs

37849575
37849576
16579275

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(1-piperidyl)-3-(p-tolylmethoxy)propan-2-ol (2R)-1-(1-piperidyl)-3-(p-tolylm…

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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)	2.63	6.99	-36.36	2	3	1	34	264.389	6	↓ MOL2 SDF SMILES Flexibase

69173520

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6S)-1-[(2S)-3-benzyloxy-2-hydroxy-propyl]-N-butyl-6-methyl-piperidine-3-carboxamide (3R,6S)-1-[(2S)-3-benzyloxy-2-hy…

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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)	2.92	7.66	-37.39	3	5	1	63	363.522	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.92	6.01	-12.6	2	5	0	62	362.514	10	↓ MOL2 SDF SMILES Flexibase

69173522

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S)-1-[(2S)-3-benzyloxy-2-hydroxy-propyl]-N-butyl-6-methyl-piperidine-3-carboxamide (3S,6S)-1-[(2S)-3-benzyloxy-2-hy…

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Activity (Go SEA)

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)	2.92	7.47	-41.22	3	5	1	63	363.522	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.92	5.31	-10.82	2	5	0	62	362.514	10	↓ MOL2 SDF SMILES Flexibase

69173525

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6R)-1-[(2S)-3-benzyloxy-2-hydroxy-propyl]-N-butyl-6-methyl-piperidine-3-carboxamide (3R,6R)-1-[(2S)-3-benzyloxy-2-hy…

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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)	2.92	7.18	-41.22	3	5	1	63	363.522	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.92	5.01	-11.83	2	5	0	62	362.514	10	↓ MOL2 SDF SMILES Flexibase

69173527

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R)-1-[(2S)-3-benzyloxy-2-hydroxy-propyl]-N-butyl-6-methyl-piperidine-3-carboxamide (3S,6R)-1-[(2S)-3-benzyloxy-2-hy…

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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)	2.92	7.37	-37.93	3	5	1	63	363.522	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.92	5.72	-12.44	2	5	0	62	362.514	10	↓ MOL2 SDF SMILES Flexibase

69173529

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6S)-N-butyl-1-[(2S)-3-[(2-fluorophenyl)methoxy]-2-hydroxy-propyl]-6-methyl-piperidine-3-carboxam (3R,6S)-N-butyl-1-[(2S)-3-[(2-fl…

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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)	3.04	7.87	-36.69	3	5	1	63	381.512	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.04	6.23	-11.47	2	5	0	62	380.504	10	↓ MOL2 SDF SMILES Flexibase

69173532

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S)-N-butyl-1-[(2S)-3-[(2-fluorophenyl)methoxy]-2-hydroxy-propyl]-6-methyl-piperidine-3-carboxam (3S,6S)-N-butyl-1-[(2S)-3-[(2-fl…

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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)	3.04	7.68	-41.15	3	5	1	63	381.512	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.04	5.52	-10.15	2	5	0	62	380.504	10	↓ MOL2 SDF SMILES Flexibase

69173534

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6R)-N-butyl-1-[(2S)-3-[(2-fluorophenyl)methoxy]-2-hydroxy-propyl]-6-methyl-piperidine-3-carboxam (3R,6R)-N-butyl-1-[(2S)-3-[(2-fl…

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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)	3.04	7.39	-41.07	3	5	1	63	381.512	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.04	5.23	-11.1	2	5	0	62	380.504	10	↓ MOL2 SDF SMILES Flexibase

69173537

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R)-N-butyl-1-[(2S)-3-[(2-fluorophenyl)methoxy]-2-hydroxy-propyl]-6-methyl-piperidine-3-carboxam (3S,6R)-N-butyl-1-[(2S)-3-[(2-fl…

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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)	3.04	7.58	-37.3	3	5	1	63	381.512	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.04	5.93	-11.37	2	5	0	62	380.504	10	↓ MOL2 SDF SMILES Flexibase

69173539

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6S)-N-butyl-1-[(2S)-3-[(2-chlorophenyl)methoxy]-2-hydroxy-propyl]-6-methyl-piperidine-3-carboxam (3R,6S)-N-butyl-1-[(2S)-3-[(2-ch…

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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)	3.55	8.3	-36.24	3	5	1	63	397.967	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.55	6.65	-11.09	2	5	0	62	396.959	10	↓ MOL2 SDF SMILES Flexibase

69173542

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S)-N-butyl-1-[(2S)-3-[(2-chlorophenyl)methoxy]-2-hydroxy-propyl]-6-methyl-piperidine-3-carboxam (3S,6S)-N-butyl-1-[(2S)-3-[(2-ch…

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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)	3.55	8.11	-40.67	3	5	1	63	397.967	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.55	5.95	-9.77	2	5	0	62	396.959	10	↓ MOL2 SDF SMILES Flexibase

69173543

Analogs

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Popular Name: (3R,6R)-N-butyl-1-[(2S)-3-[(2-chlorophenyl)methoxy]-2-hydroxy-propyl]-6-methyl-piperidine-3-carboxam (3R,6R)-N-butyl-1-[(2S)-3-[(2-ch…

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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)	3.55	7.82	-40.55	3	5	1	63	397.967	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.55	5.65	-10.67	2	5	0	62	396.959	10	↓ MOL2 SDF SMILES Flexibase

69173545

Analogs

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Popular Name: (3S,6R)-N-butyl-1-[(2S)-3-[(2-chlorophenyl)methoxy]-2-hydroxy-propyl]-6-methyl-piperidine-3-carboxam (3S,6R)-N-butyl-1-[(2S)-3-[(2-ch…

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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)	3.55	8.01	-36.85	3	5	1	63	397.967	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.55	6.36	-10.98	2	5	0	62	396.959	10	↓ MOL2 SDF SMILES Flexibase

66664873

Analogs

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Popular Name: N-[(3R)-1-[(2S)-3-benzyloxy-2-hydroxy-propyl]-3-piperidyl]methanesulfonamide N-[(3R)-1-[(2S)-3-benzyloxy-2-hy…

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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)	0.83	2.11	-52.17	3	6	1	80	343.469	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.83	-0.14	-16.51	2	6	0	79	342.461	8	↓ MOL2 SDF SMILES Flexibase

66664874

Analogs

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Popular Name: N-[(3S)-1-[(2S)-3-benzyloxy-2-hydroxy-propyl]-3-piperidyl]methanesulfonamide N-[(3S)-1-[(2S)-3-benzyloxy-2-hy…

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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)	0.83	2.16	-55.28	3	6	1	80	343.469	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.83	-0.1	-14.93	2	6	0	79	342.461	8	↓ MOL2 SDF SMILES Flexibase

66664875

Analogs

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Popular Name: N-[(3R)-1-[(2S)-3-[(2-chlorophenyl)methoxy]-2-hydroxy-propyl]-3-piperidyl]methanesulfonamide N-[(3R)-1-[(2S)-3-[(2-chlorophen…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.46	2.75	-51.2	3	6	1	80	377.914	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.46	0.5	-15.07	2	6	0	79	376.906	8	↓ MOL2 SDF SMILES Flexibase

66664876

Analogs

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Popular Name: N-[(3S)-1-[(2S)-3-[(2-chlorophenyl)methoxy]-2-hydroxy-propyl]-3-piperidyl]methanesulfonamide N-[(3S)-1-[(2S)-3-[(2-chlorophen…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.46	2.8	-54.88	3	6	1	80	377.914	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.46	0.54	-13.83	2	6	0	79	376.906	8	↓ MOL2 SDF SMILES Flexibase

66664898

Analogs

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Popular Name: N-[(3S)-1-[(2R)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxy-propyl]-3-piperidyl]methanesulfonamide N-[(3S)-1-[(2R)-3-[(1S)-1-(4-chl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.87	3.49	-55.02	3	6	1	80	391.941	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.87	1.27	-13.45	2	6	0	79	390.933	8	↓ MOL2 SDF SMILES Flexibase

66664899

Analogs

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Popular Name: N-[(3S)-1-[(2R)-3-[(1R)-1-(4-chlorophenyl)ethoxy]-2-hydroxy-propyl]-3-piperidyl]methanesulfonamide N-[(3S)-1-[(2R)-3-[(1R)-1-(4-chl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.87	3.46	-54.88	3	6	1	80	391.941	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.87	1.24	-13.41	2	6	0	79	390.933	8	↓ MOL2 SDF SMILES Flexibase

66664900

Analogs

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Popular Name: N-[(3S)-1-[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxy-propyl]-3-piperidyl]methanesulfonamide N-[(3S)-1-[(2S)-3-[(1S)-1-(4-chl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.87	3.48	-56.4	3	6	1	80	391.941	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.87	1.22	-14.53	2	6	0	79	390.933	8	↓ MOL2 SDF SMILES Flexibase

66664901

Analogs

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Popular Name: N-[(3S)-1-[(2S)-3-[(1R)-1-(4-chlorophenyl)ethoxy]-2-hydroxy-propyl]-3-piperidyl]methanesulfonamide N-[(3S)-1-[(2S)-3-[(1R)-1-(4-chl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.87	3.45	-56.41	3	6	1	80	391.941	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.87	1.19	-14.46	2	6	0	79	390.933	8	↓ MOL2 SDF SMILES Flexibase

69515667

Analogs

44518254
44518255

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Popular Name: (2S)-1-benzyloxy-3-[4-(diethylaminomethyl)-1-piperidyl]propan-2-ol (2S)-1-benzyloxy-3-[4-(diethylam…

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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)	2.83	9.51	-95.21	3	4	2	38	336.52	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	7.35	-38.68	2	4	1	37	335.512	10	↓ MOL2 SDF SMILES Flexibase

69515670

Analogs

44518254
44518255

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Popular Name: (2R)-1-benzyloxy-3-[4-(diethylaminomethyl)-1-piperidyl]propan-2-ol (2R)-1-benzyloxy-3-[4-(diethylam…

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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)	2.83	9.47	-96.22	3	4	2	38	336.52	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	7.31	-38.3	2	4	1	37	335.512	10	↓ MOL2 SDF SMILES Flexibase

69667257

Analogs

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Popular Name: 2-[1-[(2R)-3-benzyloxy-2-hydroxy-propyl]-4-piperidyl]acetamide 2-[1-[(2R)-3-benzyloxy-2-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)	1.24	3.55	-41.42	4	5	1	77	307.414	8	↓ MOL2 SDF SMILES Flexibase

65353483

Analogs

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Popular Name: (3R)-N-butyl-1-[(2S)-3-[(2-chlorophenyl)methoxy]-2-hydroxy-propyl]piperidine-3-carboxamide (3R)-N-butyl-1-[(2S)-3-[(2-chlor…

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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)	3.22	7.34	-43.16	3	5	1	63	383.94	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.22	5.07	-10.83	2	5	0	62	382.932	10	↓ MOL2 SDF SMILES Flexibase

65550763

Analogs

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Popular Name: (3S)-1-[(2R)-2-hydroxy-3-[(3-methoxyphenyl)methoxy]propyl]piperidin-3-ol (3S)-1-[(2R)-2-hydroxy-3-[(3-met…

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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)	1.07	2.14	-40.76	3	5	1	63	296.387	7	↓ MOL2 SDF SMILES Flexibase

65550765

Analogs

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Popular Name: (3S)-1-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methoxy]propyl]piperidin-3-ol (3S)-1-[(2S)-2-hydroxy-3-[(3-met…

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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)	1.07	2.13	-39.52	3	5	1	63	296.387	7	↓ MOL2 SDF SMILES Flexibase

65575430

Analogs

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Popular Name: (3S)-1-[(2R)-3-[(4-chlorophenyl)methoxy]-2-hydroxy-propyl]piperidin-3-ol (3S)-1-[(2R)-3-[(4-chlorophenyl)…

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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)	1.71	3.36	-40.43	3	4	1	54	300.806	6	↓ MOL2 SDF SMILES Flexibase

65575431

Analogs

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Popular Name: (3S)-1-[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxy-propyl]piperidin-3-ol (3S)-1-[(2S)-3-[(4-chlorophenyl)…

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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)	1.71	3.35	-39.19	3	4	1	54	300.806	6	↓ MOL2 SDF SMILES Flexibase

69977707

Analogs

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Popular Name: (2R)-1-[(2-fluorophenyl)methoxy]-3-[(3R)-3-(2-hydroxyethyl)-1-piperidyl]propan-2-ol (2R)-1-[(2-fluorophenyl)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)	1.80	4.31	-40.55	3	4	1	54	312.405	8	↓ MOL2 SDF SMILES Flexibase

69977711

Analogs

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Popular Name: (2S)-1-[(2-fluorophenyl)methoxy]-3-[(3R)-3-(2-hydroxyethyl)-1-piperidyl]propan-2-ol (2S)-1-[(2-fluorophenyl)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)	1.80	4.3	-40.34	3	4	1	54	312.405	8	↓ MOL2 SDF SMILES Flexibase

70117295

Analogs

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Popular Name: (2S)-1-benzyloxy-3-[4-(methoxymethyl)-1-piperidyl]propan-2-ol (2S)-1-benzyloxy-3-[4-(methoxyme…

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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)	2.03	5.91	-39.9	2	4	1	43	294.415	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
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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 = 56077 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
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