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ZINC Item

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44995002

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(4-ethylcyclohexyl)methyl]pyrrolidin-3-amine (3S)-1-[(4-ethylcyclohexyl)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)	2.08	4.32	-40.78	3	2	1	31	211.373	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.08	6.22	-31.58	3	2	1	30	211.373	3	↓ MOL2 SDF SMILES Flexibase

44995004

Analogs

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Popular Name: (3R)-1-[(4-ethylcyclohexyl)methyl]pyrrolidin-3-amine (3R)-1-[(4-ethylcyclohexyl)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)	2.08	4.36	-41.38	3	2	1	31	211.373	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.08	6.16	-32.76	3	2	1	30	211.373	3	↓ MOL2 SDF SMILES Flexibase

44995094

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-1-[(4-ethylcyclohexyl)methyl]pyrrolidin-3-yl]methanamine [(3R)-1-[(4-ethylcyclohexyl)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)	2.40	7.2	-104.29	4	2	2	32	226.408	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	6.8	-32.96	3	2	1	30	225.4	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	4.97	-42.86	3	2	1	31	225.4	4	↓ MOL2 SDF SMILES Flexibase

44995096

Analogs

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Popular Name: [(3S)-1-[(4-ethylcyclohexyl)methyl]pyrrolidin-3-yl]methanamine [(3S)-1-[(4-ethylcyclohexyl)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)	2.40	6.88	-105.17	4	2	2	32	226.408	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	6.5	-33.63	3	2	1	30	225.4	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	4.83	-42.86	3	2	1	31	225.4	4	↓ MOL2 SDF SMILES Flexibase

53033178

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[(3R)-1-[[(1S,2R)-2-methylcyclohexyl]methyl]pyrrolidin-3-yl]methyl]propan-2-amine 2-methyl-N-[[(3R)-1-[[(1S,2R)-2-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.34	9.85	-100.68	3	2	2	21	268.489	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.34	7.7	-34.41	2	2	1	20	267.481	5	↓ MOL2 SDF SMILES Flexibase

53033182

Analogs

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Popular Name: 2-methyl-N-[[(3R)-1-[[(1S,2S)-2-methylcyclohexyl]methyl]pyrrolidin-3-yl]methyl]propan-2-amine 2-methyl-N-[[(3R)-1-[[(1S,2S)-2-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.34	9.78	-101.38	3	2	2	21	268.489	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.34	9.81	-34.61	2	2	1	20	267.481	5	↓ MOL2 SDF SMILES Flexibase

53033185

Analogs

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Popular Name: 2-methyl-N-[[(3R)-1-[[(1R,2R)-2-methylcyclohexyl]methyl]pyrrolidin-3-yl]methyl]propan-2-amine 2-methyl-N-[[(3R)-1-[[(1R,2R)-2-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.34	10.07	-100.53	3	2	2	21	268.489	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.34	7.85	-34.5	2	2	1	20	267.481	5	↓ MOL2 SDF SMILES Flexibase

53033187

Analogs

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Popular Name: 2-methyl-N-[[(3R)-1-[[(1R,2S)-2-methylcyclohexyl]methyl]pyrrolidin-3-yl]methyl]propan-2-amine 2-methyl-N-[[(3R)-1-[[(1R,2S)-2-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.34	9.81	-101.09	3	2	2	21	268.489	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.34	7.75	-34.09	2	2	1	20	267.481	5	↓ MOL2 SDF SMILES Flexibase

53033189

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[(3R)-1-[[(1S,2R)-2-methylcyclohexyl]methyl]pyrrolidin-3-yl]methyl]propan-1-amine 2-methyl-N-[[(3R)-1-[[(1S,2R)-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)	3.93	10.34	-104.58	3	2	2	21	268.489	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.93	8.21	-37.88	2	2	1	20	267.481	6	↓ MOL2 SDF SMILES Flexibase

53033192

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[(3R)-1-[[(1S,2S)-2-methylcyclohexyl]methyl]pyrrolidin-3-yl]methyl]propan-1-amine 2-methyl-N-[[(3R)-1-[[(1S,2S)-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)	3.93	10.53	-104.93	3	2	2	21	268.489	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.93	8.36	-37.39	2	2	1	20	267.481	6	↓ MOL2 SDF SMILES Flexibase

53033195

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[(3R)-1-[[(1R,2R)-2-methylcyclohexyl]methyl]pyrrolidin-3-yl]methyl]propan-1-amine 2-methyl-N-[[(3R)-1-[[(1R,2R)-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)	3.93	10.56	-104.48	3	2	2	21	268.489	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.93	8.34	-38	2	2	1	20	267.481	6	↓ MOL2 SDF SMILES Flexibase

53033198

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[(3R)-1-[[(1R,2S)-2-methylcyclohexyl]methyl]pyrrolidin-3-yl]methyl]propan-1-amine 2-methyl-N-[[(3R)-1-[[(1R,2S)-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)	3.93	10.3	-105.03	3	2	2	21	268.489	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.93	8.23	-37.47	2	2	1	20	267.481	6	↓ MOL2 SDF SMILES Flexibase

53033201

Analogs

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Popular Name: N-methyl-1-[(3R)-1-[[(1S,2R)-2-methylcyclohexyl]methyl]pyrrolidin-3-yl]methanamine N-methyl-1-[(3R)-1-[[(1S,2R)-2-m…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.16	8.04	-100.9	3	2	2	21	226.408	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.16	6.6	-34.08	2	2	1	16	225.4	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.16	5.91	-37.81	2	2	1	20	225.4	4	↓ MOL2 SDF SMILES Flexibase

53033205

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(3R)-1-[[(1S,2S)-2-methylcyclohexyl]methyl]pyrrolidin-3-yl]methanamine N-methyl-1-[(3R)-1-[[(1S,2S)-2-m…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.16	8.24	-101.19	3	2	2	21	226.408	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.16	6.8	-34.05	2	2	1	16	225.4	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.16	6.06	-37.43	2	2	1	20	225.4	4	↓ MOL2 SDF SMILES Flexibase

53033208

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(3R)-1-[[(1R,2R)-2-methylcyclohexyl]methyl]pyrrolidin-3-yl]methanamine N-methyl-1-[(3R)-1-[[(1R,2R)-2-m…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.16	7.94	-102.02	3	2	2	21	226.408	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.16	6.51	-34.61	2	2	1	16	225.4	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.16	8.2	-37.76	2	2	1	20	225.4	4	↓ MOL2 SDF SMILES Flexibase

53033211

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(3R)-1-[[(1R,2S)-2-methylcyclohexyl]methyl]pyrrolidin-3-yl]methanamine N-methyl-1-[(3R)-1-[[(1R,2S)-2-m…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.16	8.05	-100.87	3	2	2	21	226.408	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.16	6.61	-34.19	2	2	1	16	225.4	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.16	5.82	-37.8	2	2	1	20	225.4	4	↓ MOL2 SDF SMILES Flexibase

53033212

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3S)-1-[[(1R,2S)-2-methylcyclohexyl]methyl]pyrrolidin-3-yl]methyl]ethanamine N-[[(3S)-1-[[(1R,2S)-2-methylcyc…

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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)	3.19	8.84	-101.17	3	2	2	21	240.435	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.19	6.85	-36.99	2	2	1	20	239.427	5	↓ MOL2 SDF SMILES Flexibase

53033216

Analogs

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Popular Name: N-[[(3R)-1-[[(1R,2S)-2-methylcyclohexyl]methyl]pyrrolidin-3-yl]methyl]ethanamine N-[[(3R)-1-[[(1R,2S)-2-methylcyc…

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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)	3.19	8.83	-101.34	3	2	2	21	240.435	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.19	6.85	-36.9	2	2	1	20	239.427	5	↓ MOL2 SDF SMILES Flexibase

53033219

Analogs

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Popular Name: N-[[(3S)-1-[[(1R,2S)-2-methylcyclohexyl]methyl]pyrrolidin-3-yl]methyl]propan-1-amine N-[[(3S)-1-[[(1R,2S)-2-methylcyc…

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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)	3.69	9.61	-103.95	3	2	2	21	254.462	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.69	7.43	-37.47	2	2	1	20	253.454	6	↓ MOL2 SDF SMILES Flexibase

53033221

Analogs

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Popular Name: N-[[(3R)-1-[[(1R,2S)-2-methylcyclohexyl]methyl]pyrrolidin-3-yl]methyl]propan-1-amine N-[[(3R)-1-[[(1R,2S)-2-methylcyc…

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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)	3.69	9.58	-103.26	3	2	2	21	254.462	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.69	7.6	-37.83	2	2	1	20	253.454	6	↓ MOL2 SDF SMILES Flexibase

53033224

Analogs

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Popular Name: N-[[(3R)-1-[[(1S,2R)-2-methylcyclohexyl]methyl]pyrrolidin-3-yl]methyl]propan-2-amine N-[[(3R)-1-[[(1S,2R)-2-methylcyc…

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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)	3.83	9.42	-101.35	3	2	2	21	254.462	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.83	7.28	-35.74	2	2	1	20	253.454	5	↓ MOL2 SDF SMILES Flexibase

53033227

Analogs

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Popular Name: N-[[(3R)-1-[[(1S,2S)-2-methylcyclohexyl]methyl]pyrrolidin-3-yl]methyl]propan-2-amine N-[[(3R)-1-[[(1S,2S)-2-methylcyc…

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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)	3.83	9.61	-101.69	3	2	2	21	254.462	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.83	7.44	-35.26	2	2	1	20	253.454	5	↓ MOL2 SDF SMILES Flexibase

53033231

Analogs

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Popular Name: N-[[(3R)-1-[[(1R,2R)-2-methylcyclohexyl]methyl]pyrrolidin-3-yl]methyl]propan-2-amine N-[[(3R)-1-[[(1R,2R)-2-methylcyc…

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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)	3.83	9.64	-101.25	3	2	2	21	254.462	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.83	7.43	-35.86	2	2	1	20	253.454	5	↓ MOL2 SDF SMILES Flexibase

53033235

Analogs

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Popular Name: N-[[(3R)-1-[[(1R,2S)-2-methylcyclohexyl]methyl]pyrrolidin-3-yl]methyl]propan-2-amine N-[[(3R)-1-[[(1R,2S)-2-methylcyc…

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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)	3.83	9.38	-101.73	3	2	2	21	254.462	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.83	7.31	-35.33	2	2	1	20	253.454	5	↓ MOL2 SDF SMILES Flexibase

53884663

Analogs

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Popular Name: (1S,2S)-2-[[(3R)-3-methylpyrrolidin-1-yl]methyl]cyclohexanol (1S,2S)-2-[[(3R)-3-methylpyrroli…

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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)	2.36	5.39	-31.47	2	2	1	25	198.33	2	↓ MOL2 SDF SMILES Flexibase

53884665

Analogs

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Popular Name: (1S,2S)-2-[[(3S)-3-methylpyrrolidin-1-yl]methyl]cyclohexanol (1S,2S)-2-[[(3S)-3-methylpyrroli…

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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)	2.36	5.4	-31.98	2	2	1	25	198.33	2	↓ MOL2 SDF SMILES Flexibase

53884667

Analogs

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Popular Name: (1S,2S,4R)-4-methyl-2-[[(3S)-3-methylpyrrolidin-1-yl]methyl]cyclohexanol (1S,2S,4R)-4-methyl-2-[[(3S)-3-m…

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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)	2.37	6.03	-32.15	2	2	1	25	212.357	2	↓ MOL2 SDF SMILES Flexibase

53884669

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-4-methyl-2-[[(3S)-3-methylpyrrolidin-1-yl]methyl]cyclohexanol (1S,2S,4S)-4-methyl-2-[[(3S)-3-m…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.37	5.82	-32.25	2	2	1	25	212.357	2	↓ MOL2 SDF SMILES Flexibase

53884671

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-4-methyl-2-[[(3S)-3-methylpyrrolidin-1-yl]methyl]cyclohexanol (1R,2S,4R)-4-methyl-2-[[(3S)-3-m…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.37	6.47	-28.1	2	2	1	25	212.357	2	↓ MOL2 SDF SMILES Flexibase

53884674

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-4-methyl-2-[[(3S)-3-methylpyrrolidin-1-yl]methyl]cyclohexanol (1R,2S,4S)-4-methyl-2-[[(3S)-3-m…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.37	6.25	-28.14	2	2	1	25	212.357	2	↓ MOL2 SDF SMILES Flexibase

53884677

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-4-ethyl-2-[[(3S)-3-methylpyrrolidin-1-yl]methyl]cyclohexanol (1S,2S,4R)-4-ethyl-2-[[(3S)-3-me…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.05	6.69	-32.15	2	2	1	25	226.384	3	↓ MOL2 SDF SMILES Flexibase

53884679

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-4-ethyl-2-[[(3S)-3-methylpyrrolidin-1-yl]methyl]cyclohexanol (1S,2S,4S)-4-ethyl-2-[[(3S)-3-me…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.05	6.84	-27.75	2	2	1	25	226.384	3	↓ MOL2 SDF SMILES Flexibase

53884681

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-4-ethyl-2-[[(3S)-3-methylpyrrolidin-1-yl]methyl]cyclohexanol (1R,2S,4R)-4-ethyl-2-[[(3S)-3-me…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.05	6.53	-31.48	2	2	1	25	226.384	3	↓ MOL2 SDF SMILES Flexibase

53884683

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-4-ethyl-2-[[(3S)-3-methylpyrrolidin-1-yl]methyl]cyclohexanol (1R,2S,4S)-4-ethyl-2-[[(3S)-3-me…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.05	6.34	-34.58	2	2	1	25	226.384	3	↓ MOL2 SDF SMILES Flexibase

53884685

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-2-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-4-propyl-cyclohexanol (1S,2S,4R)-2-[[(3S)-3-methylpyrr…

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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)	3.61	7.44	-31.99	2	2	1	25	240.411	4	↓ MOL2 SDF SMILES Flexibase

53884688

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-2-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-4-propyl-cyclohexanol (1S,2S,4S)-2-[[(3S)-3-methylpyrr…

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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)	3.61	7.6	-27.97	2	2	1	25	240.411	4	↓ MOL2 SDF SMILES Flexibase

53884690

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-2-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-4-propyl-cyclohexanol (1R,2S,4R)-2-[[(3S)-3-methylpyrr…

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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)	3.61	7.88	-28.28	2	2	1	25	240.411	4	↓ MOL2 SDF SMILES Flexibase

53884692

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-2-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-4-propyl-cyclohexanol (1R,2S,4S)-2-[[(3S)-3-methylpyrr…

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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)	3.61	7.09	-35.08	2	2	1	25	240.411	4	↓ MOL2 SDF SMILES Flexibase

53884694

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-4-tert-butyl-2-[[(3R)-3-methylpyrrolidin-1-yl]methyl]cyclohexanol (1S,2S,4R)-4-tert-butyl-2-[[(3R)…

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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)	3.69	7.4	-32.6	2	2	1	25	254.438	3	↓ MOL2 SDF SMILES Flexibase

53884696

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-4-tert-butyl-2-[[(3S)-3-methylpyrrolidin-1-yl]methyl]cyclohexanol (1S,2S,4R)-4-tert-butyl-2-[[(3S)…

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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)	3.69	7.42	-32.59	2	2	1	25	254.438	3	↓ MOL2 SDF SMILES Flexibase

53923483

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cyclohexanol (1S,2S)-2-[[(2R)-2-(hydroxymethy…

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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	1.76	-32.76	3	3	1	45	214.329	3	↓ MOL2 SDF SMILES Flexibase

53923484

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cyclohexanol (1R,2S)-2-[[(2R)-2-(hydroxymethy…

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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	1.62	-32.11	3	3	1	45	214.329	3	↓ MOL2 SDF SMILES Flexibase

53923485

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cyclohexanol (1S,2R)-2-[[(2R)-2-(hydroxymethy…

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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	2.05	-29.21	3	3	1	45	214.329	3	↓ MOL2 SDF SMILES Flexibase

53923486

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cyclohexanol (1R,2R)-2-[[(2R)-2-(hydroxymethy…

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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	2.18	-29.63	3	3	1	45	214.329	3	↓ MOL2 SDF SMILES Flexibase

53923487

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4-methyl-cyclohexanol (1S,2S,4R)-2-[[(2R)-2-(hydroxyme…

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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)	1.25	2.6	-32.35	3	3	1	45	228.356	3	↓ MOL2 SDF SMILES Flexibase

53923488

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4-methyl-cyclohexanol (1S,2S,4S)-2-[[(2R)-2-(hydroxyme…

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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)	1.25	2.39	-32.55	3	3	1	45	228.356	3	↓ MOL2 SDF SMILES Flexibase

53923489

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4-methyl-cyclohexanol (1R,2S,4R)-2-[[(2R)-2-(hydroxyme…

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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)	1.25	2.71	-30.77	3	3	1	45	228.356	3	↓ MOL2 SDF SMILES Flexibase

53923490

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4-methyl-cyclohexanol (1R,2S,4S)-2-[[(2R)-2-(hydroxyme…

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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)	1.25	3.01	-27.58	3	3	1	45	228.356	3	↓ MOL2 SDF SMILES Flexibase

53923491

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-4-ethyl-2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cyclohexanol (1S,2S,4R)-4-ethyl-2-[[(2R)-2-(h…

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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)	1.93	3.26	-32.42	3	3	1	45	242.383	4	↓ MOL2 SDF SMILES Flexibase

53923492

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-4-ethyl-2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cyclohexanol (1S,2S,4S)-4-ethyl-2-[[(2R)-2-(h…

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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)	1.93	3.09	-30.43	3	3	1	45	242.383	4	↓ MOL2 SDF SMILES Flexibase

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