ZINC 12

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ZINC Item

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36136234

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N,N-dimethyl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (2S)-N,N-dimethyl-1-[(2S)-pyrrol…

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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)	-0.86	3.97	-41.47	2	5	1	57	240.327	2	↓ MOL2 SDF SMILES Flexibase

36136235

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N,N-dimethyl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (2R)-N,N-dimethyl-1-[(2S)-pyrrol…

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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)	-0.86	3.25	-40.34	2	5	1	57	240.327	2	↓ MOL2 SDF SMILES Flexibase

36136237

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N,N-dimethyl-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (2S)-N,N-dimethyl-1-[(2R)-pyrrol…

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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)	-0.86	3.74	-38.87	2	5	1	57	240.327	2	↓ MOL2 SDF SMILES Flexibase

36136239

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N,N-dimethyl-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (2R)-N,N-dimethyl-1-[(2R)-pyrrol…

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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)	-0.86	3.33	-42.89	2	5	1	57	240.327	2	↓ MOL2 SDF SMILES Flexibase

36136354

Analogs

37803498
37803499
37803501
37806284
37806285

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(2S,4S)-4-hydroxypyrrolidine-2-carbonyl]-N,N-dimethyl-pyrrolidine-2-carboxamide (2S)-1-[(2S,4S)-4-hydroxypyrroli…

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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)	-1.78	-0.08	-48.61	3	6	1	77	256.326	2	↓ MOL2 SDF SMILES Flexibase

36136355

Analogs

37803498
37803499
37803501
37806284
37806285

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(2S,4S)-4-hydroxypyrrolidine-2-carbonyl]-N,N-dimethyl-pyrrolidine-2-carboxamide (2R)-1-[(2S,4S)-4-hydroxypyrroli…

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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)	-1.78	0.78	-43.69	3	6	1	77	256.326	2	↓ MOL2 SDF SMILES Flexibase

36136357

Analogs

37803498
37803499
37803501
37806284
37806285

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(2R,4S)-4-hydroxypyrrolidine-2-carbonyl]-N,N-dimethyl-pyrrolidine-2-carboxamide (2S)-1-[(2R,4S)-4-hydroxypyrroli…

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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)	-1.78	-0.12	-41.41	3	6	1	77	256.326	2	↓ MOL2 SDF SMILES Flexibase

36136359

Analogs

37803498
37803499
37803501
37806284
37806285

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(2R,4S)-4-hydroxypyrrolidine-2-carbonyl]-N,N-dimethyl-pyrrolidine-2-carboxamide (2R)-1-[(2R,4S)-4-hydroxypyrroli…

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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)	-1.78	0.75	-43.93	3	6	1	77	256.326	2	↓ MOL2 SDF SMILES Flexibase

36160381

Analogs

37806246
37806247
37806258
37806259
37826663

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Popular Name: 1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]octan-1-one 1-[(2S)-2-(pyrrolidine-1-carbony…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PPCE-1-E	Prolyl Endopeptidase (cluster #1 Of 2), Eukaryotic	Eukaryotes	48	0.49	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PPCE_RAT	O70196	Prolyl Endopeptidase, Rat	20	0.51	Binding ≤ 1μM
PPCE_RAT	O70196	Prolyl Endopeptidase, Rat	20	0.51	Binding ≤ 10μM

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	9.98	-17.57	0	4	0	41	294.439	7	↓ MOL2 SDF SMILES Flexibase

36973979

Analogs

6032461
34328559
6032459

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(2R)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic (2R)-1-[(2R)-1-(2,2-dimethylprop…

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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)	-0.71	7.18	-72.88	0	6	-1	81	295.359	3	↓ MOL2 SDF SMILES Flexibase

36973981

Analogs

6032461
34328559
6032459

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic (2R)-1-[(2S)-1-(2,2-dimethylprop…

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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)	-0.71	6.68	-82	0	6	-1	81	295.359	3	↓ MOL2 SDF SMILES Flexibase

36973983

Analogs

6032461
34328559
6032459

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(2R)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic (2S)-1-[(2R)-1-(2,2-dimethylprop…

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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)	-0.71	7.36	-81.31	0	6	-1	81	295.359	3	↓ MOL2 SDF SMILES Flexibase

36974371

Analogs

44613128
44613131
44613133
44613136
12927164

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(2R)-1-methylsulfonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic (2R)-1-[(2R)-1-methylsulfonylpyr…

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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	3.8	-81.78	0	7	-1	98	289.333	3	↓ MOL2 SDF SMILES Flexibase

36974373

Analogs

44613128
44613131
44613133
44613136
12927164

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic (2R)-1-[(2S)-1-methylsulfonylpyr…

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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	2.64	-65.48	0	7	-1	98	289.333	3	↓ MOL2 SDF SMILES Flexibase

36976478

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-hydroxy-1-[(2R)-1-methylsulfonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic (2R,4R)-4-hydroxy-1-[(2R)-1-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)	-3.28	0.4	-82.73	1	8	-1	118	305.332	3	↓ MOL2 SDF SMILES Flexibase

36976480

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-hydroxy-1-[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic (2R,4R)-4-hydroxy-1-[(2S)-1-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)	-3.28	-0.74	-67.3	1	8	-1	118	305.332	3	↓ MOL2 SDF SMILES Flexibase

13795543

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-[bis(2,2,2-trichloroethoxy)phosphoryl]pyrrolidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone [(2R)-2-[bis(2,2,2-trichloroetho…

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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)	3.21	9.71	-39.46	2	6	1	72	512.005	8	↓ MOL2 SDF SMILES Flexibase

13795546

Analogs

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Popular Name: [(2S)-2-[bis(2,2,2-trichloroethoxy)phosphoryl]pyrrolidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone [(2S)-2-[bis(2,2,2-trichloroetho…

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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)	3.21	9.65	-38.53	2	6	1	72	512.005	8	↓ MOL2 SDF SMILES Flexibase

13795550

Analogs

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Popular Name: [(2R)-2-[bis(2,2,2-trifluoroethoxy)phosphoryl]pyrrolidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone [(2R)-2-[bis(2,2,2-trifluoroetho…

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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)	1.36	6.98	-43.13	2	6	1	72	413.275	8	↓ MOL2 SDF SMILES Flexibase

13795553

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-[bis(2,2,2-trifluoroethoxy)phosphoryl]pyrrolidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone [(2S)-2-[bis(2,2,2-trifluoroetho…

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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)	1.36	6.91	-42.85	2	6	1	72	413.275	8	↓ MOL2 SDF SMILES Flexibase

62913521

Analogs

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Popular Name: (3S)-3-methyl-1-[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]pyrrolidine-3-carboxylic (3S)-3-methyl-1-[(2S)-1-methylsu…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.55	3.23	-72.87	0	7	-1	98	303.36	3	↓ MOL2 SDF SMILES Flexibase

62913522

Analogs

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Popular Name: (3R)-3-methyl-1-[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]pyrrolidine-3-carboxylic (3R)-3-methyl-1-[(2S)-1-methylsu…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.55	3.29	-72.29	0	7	-1	98	303.36	3	↓ MOL2 SDF SMILES Flexibase

62913523

Analogs

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Popular Name: (3S)-3-methyl-1-[(2R)-1-methylsulfonylpyrrolidine-2-carbonyl]pyrrolidine-3-carboxylic (3S)-3-methyl-1-[(2R)-1-methylsu…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.55	3.64	-55.88	0	7	-1	98	303.36	3	↓ MOL2 SDF SMILES Flexibase

62913524

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-1-[(2R)-1-methylsulfonylpyrrolidine-2-carbonyl]pyrrolidine-3-carboxylic (3R)-3-methyl-1-[(2R)-1-methylsu…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.55	4.01	-74.35	0	7	-1	98	303.36	3	↓ MOL2 SDF SMILES Flexibase

62915118

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-1-[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]pyrrolidine-3-carboxylic (3S)-3-ethyl-1-[(2S)-1-methylsul…

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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)	-0.22	3.86	-65.87	0	7	-1	98	317.387	4	↓ MOL2 SDF SMILES Flexibase

62915119

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-1-[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]pyrrolidine-3-carboxylic (3R)-3-ethyl-1-[(2S)-1-methylsul…

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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)	-0.22	3.78	-71.58	0	7	-1	98	317.387	4	↓ MOL2 SDF SMILES Flexibase

62915120

Analogs

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Popular Name: (3S)-3-ethyl-1-[(2R)-1-methylsulfonylpyrrolidine-2-carbonyl]pyrrolidine-3-carboxylic (3S)-3-ethyl-1-[(2R)-1-methylsul…

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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)	-0.22	4.59	-62.35	0	7	-1	98	317.387	4	↓ MOL2 SDF SMILES Flexibase

62915121

Analogs

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Popular Name: (3R)-3-ethyl-1-[(2R)-1-methylsulfonylpyrrolidine-2-carbonyl]pyrrolidine-3-carboxylic (3R)-3-ethyl-1-[(2R)-1-methylsul…

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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)	-0.22	4.5	-73.68	0	7	-1	98	317.387	4	↓ MOL2 SDF SMILES Flexibase

62915452

Analogs

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Popular Name: (3S)-3-methyl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-3-carboxylic (3S)-3-methyl-1-[(2S)-pyrrolidin…

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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)	-0.17	4	-68.73	2	5	0	77	226.276	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.17	2.88	-54.88	1	5	-1	72	225.268	2	↓ MOL2 SDF SMILES Flexibase

62915453

Analogs

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Popular Name: (3R)-3-methyl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-3-carboxylic (3R)-3-methyl-1-[(2S)-pyrrolidin…

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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)	-0.17	4.06	-69.15	2	5	0	77	226.276	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.17	2.89	-58.25	1	5	-1	72	225.268	2	↓ MOL2 SDF SMILES Flexibase

62915454

Analogs

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Popular Name: (3S)-3-methyl-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-3-carboxylic (3S)-3-methyl-1-[(2R)-pyrrolidin…

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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)	-0.17	4.12	-54.28	2	5	0	77	226.276	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.17	2.68	-50.12	1	5	-1	72	225.268	2	↓ MOL2 SDF SMILES Flexibase

62915455

Analogs

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Popular Name: (3R)-3-methyl-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-3-carboxylic (3R)-3-methyl-1-[(2R)-pyrrolidin…

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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)	-0.17	4.07	-67.64	2	5	0	77	226.276	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.17	2.83	-54.54	1	5	-1	72	225.268	2	↓ MOL2 SDF SMILES Flexibase

62915624

Analogs

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Popular Name: (3S)-1-[(2S,4S)-4-hydroxypyrrolidine-2-carbonyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[(2S,4S)-4-hydroxypyrroli…

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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)	-1.08	0.68	-72.82	3	6	0	97	242.275	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.08	-0.52	-57.35	2	6	-1	93	241.267	2	↓ MOL2 SDF SMILES Flexibase

62915625

Analogs

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Popular Name: (3R)-1-[(2S,4S)-4-hydroxypyrrolidine-2-carbonyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[(2S,4S)-4-hydroxypyrroli…

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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)	-1.08	0.7	-76.65	3	6	0	97	242.275	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.08	-0.5	-62.54	2	6	-1	93	241.267	2	↓ MOL2 SDF SMILES Flexibase

62915626

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(2R,4S)-4-hydroxypyrrolidine-2-carbonyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[(2R,4S)-4-hydroxypyrroli…

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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)	-1.08	0.64	-71.59	3	6	0	97	242.275	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.08	-0.75	-50.85	2	6	-1	93	241.267	2	↓ MOL2 SDF SMILES Flexibase

62915627

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(2R,4S)-4-hydroxypyrrolidine-2-carbonyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[(2R,4S)-4-hydroxypyrroli…

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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)	-1.08	0.76	-68.32	3	6	0	97	242.275	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.08	-0.63	-54.66	2	6	-1	93	241.267	2	↓ MOL2 SDF SMILES Flexibase

62916259

Analogs

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Popular Name: (3S)-1-[(2S,4S)-4-methoxypyrrolidine-2-carbonyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[(2S,4S)-4-methoxypyrroli…

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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)	-0.47	3.06	-71.35	2	6	0	86	256.302	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.47	1.85	-56.59	1	6	-1	82	255.294	3	↓ MOL2 SDF SMILES Flexibase

62916261

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(2S,4S)-4-methoxypyrrolidine-2-carbonyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[(2S,4S)-4-methoxypyrroli…

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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)	-0.47	3.08	-74.99	2	6	0	86	256.302	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.47	1.87	-61.67	1	6	-1	82	255.294	3	↓ MOL2 SDF SMILES Flexibase

62916264

Analogs

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Popular Name: (3S)-1-[(2R,4S)-4-methoxypyrrolidine-2-carbonyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[(2R,4S)-4-methoxypyrroli…

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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)	-0.47	3.01	-69.55	2	6	0	86	256.302	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.47	1.62	-49.61	1	6	-1	82	255.294	3	↓ MOL2 SDF SMILES Flexibase

62916267

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(2R,4S)-4-methoxypyrrolidine-2-carbonyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[(2R,4S)-4-methoxypyrroli…

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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)	-0.47	3.13	-66.53	2	6	0	86	256.302	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.47	1.74	-53.79	1	6	-1	82	255.294	3	↓ MOL2 SDF SMILES Flexibase

62917015

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-3-carboxylic (3S)-3-ethyl-1-[(2S)-pyrrolidine…

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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)	0.16	4.64	-63.13	2	5	0	77	240.303	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.16	3.48	-49.33	1	5	-1	72	239.295	3	↓ MOL2 SDF SMILES Flexibase

62917018

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-3-carboxylic (3R)-3-ethyl-1-[(2S)-pyrrolidine…

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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)	0.16	4.55	-68.06	2	5	0	77	240.303	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.16	3.39	-57.49	1	5	-1	72	239.295	3	↓ MOL2 SDF SMILES Flexibase

62917021

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-3-carboxylic (3S)-3-ethyl-1-[(2R)-pyrrolidine…

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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)	0.16	4.66	-63.86	2	5	0	77	240.303	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.16	3.41	-45.01	1	5	-1	72	239.295	3	↓ MOL2 SDF SMILES Flexibase

62917024

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-3-carboxylic (3R)-3-ethyl-1-[(2R)-pyrrolidine…

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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)	0.16	4.57	-66.54	2	5	0	77	240.303	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.16	3.33	-53.72	1	5	-1	72	239.295	3	↓ MOL2 SDF SMILES Flexibase

62917305

Analogs

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Popular Name: (3S)-3-ethyl-1-[(2S,4S)-4-hydroxypyrrolidine-2-carbonyl]pyrrolidine-3-carboxylic (3S)-3-ethyl-1-[(2S,4S)-4-hydrox…

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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	1.29	-66.73	3	6	0	97	256.302	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.75	0.08	-51.49	2	6	-1	93	255.294	3	↓ MOL2 SDF SMILES Flexibase

62917309

Analogs

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Popular Name: (3R)-3-ethyl-1-[(2S,4S)-4-hydroxypyrrolidine-2-carbonyl]pyrrolidine-3-carboxylic (3R)-3-ethyl-1-[(2S,4S)-4-hydrox…

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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	1.2	-75.52	3	6	0	97	256.302	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.75	-0.01	-61.85	2	6	-1	93	255.294	3	↓ MOL2 SDF SMILES Flexibase

62917312

Analogs

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Popular Name: (3S)-3-ethyl-1-[(2R,4S)-4-hydroxypyrrolidine-2-carbonyl]pyrrolidine-3-carboxylic (3S)-3-ethyl-1-[(2R,4S)-4-hydrox…

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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	1.35	-67.04	3	6	0	97	256.302	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.75	-0.05	-46.37	2	6	-1	93	255.294	3	↓ MOL2 SDF SMILES Flexibase

62917315

Analogs

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Popular Name: (3R)-3-ethyl-1-[(2R,4S)-4-hydroxypyrrolidine-2-carbonyl]pyrrolidine-3-carboxylic (3R)-3-ethyl-1-[(2R,4S)-4-hydrox…

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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	1.26	-67.2	3	6	0	97	256.302	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.75	-0.14	-53.89	2	6	-1	93	255.294	3	↓ MOL2 SDF SMILES Flexibase

62917780

Analogs

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Popular Name: (3S)-3-ethyl-1-[(2S,4S)-4-methoxypyrrolidine-2-carbonyl]pyrrolidine-3-carboxylic (3S)-3-ethyl-1-[(2S,4S)-4-methox…

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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)	-0.13	3.66	-65.16	2	6	0	86	270.329	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.13	2.45	-50.68	1	6	-1	82	269.321	4	↓ MOL2 SDF SMILES Flexibase

62917782

Analogs

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Popular Name: (3R)-3-ethyl-1-[(2S,4S)-4-methoxypyrrolidine-2-carbonyl]pyrrolidine-3-carboxylic (3R)-3-ethyl-1-[(2S,4S)-4-methox…

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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)	-0.13	3.57	-73.91	2	6	0	86	270.329	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.13	2.36	-60.98	1	6	-1	82	269.321	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

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//zinc12.docking.org/results/combination?ring.id=65713&filter.purchasability=annotated

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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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