ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

35893529

Analogs

35893532
35893534
35893536

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-3-(2-fluorophenyl)-N-[2-(2-pyridyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5- (4aS,5S)-3-(2-fluorophenyl)-N-[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)	3.83	10.94	-14.26	1	5	0	48	430.527	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.83	11.3	-41.32	2	5	1	50	431.535	5	↓ MOL2 SDF SMILES Flexibase

35893532

Analogs

35893534
35893536
35893529

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R)-3-(2-fluorophenyl)-N-[2-(2-pyridyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5- (4aS,5R)-3-(2-fluorophenyl)-N-[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)	3.83	11.25	-18.16	1	5	0	48	430.527	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.83	11.61	-41.57	2	5	1	50	431.535	5	↓ MOL2 SDF SMILES Flexibase

35893534

Analogs

35893536
35893529
35893532

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5S)-3-(2-fluorophenyl)-N-[2-(2-pyridyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5- (4aR,5S)-3-(2-fluorophenyl)-N-[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)	3.83	11.67	-12.47	1	5	0	48	430.527	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.83	12.02	-40.42	2	5	1	50	431.535	5	↓ MOL2 SDF SMILES Flexibase

35893536

Analogs

35893529
35893532
35893534

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5R)-3-(2-fluorophenyl)-N-[2-(2-pyridyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5- (4aR,5R)-3-(2-fluorophenyl)-N-[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)	3.83	10.95	-15.32	1	5	0	48	430.527	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.83	11.3	-42.81	2	5	1	50	431.535	5	↓ MOL2 SDF SMILES Flexibase

35893539

Analogs

35893541
35893623
35893625
35554466
35554469

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R)-3-(2-fluorophenyl)-N-isobutyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (4aS,5R)-3-(2-fluorophenyl)-N-is…

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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)	4.32	10.74	-10.4	1	4	0	36	381.495	4	↓ MOL2 SDF SMILES Flexibase

35893541

Analogs

35893623
35893625
35893539
35554466
35554469

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-3-(2-fluorophenyl)-N-isobutyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (4aS,5S)-3-(2-fluorophenyl)-N-is…

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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)	4.32	10.46	-10.5	1	4	0	36	381.495	4	↓ MOL2 SDF SMILES Flexibase

35893543

Analogs

35893545

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R)-3-(2-fluorophenyl)-N-(2-methoxyethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carb (4aS,5R)-3-(2-fluorophenyl)-N-(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)	3.19	8.29	-11.16	1	5	0	45	383.467	5	↓ MOL2 SDF SMILES Flexibase

35893545

Analogs

35893543

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-3-(2-fluorophenyl)-N-(2-methoxyethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carb (4aS,5S)-3-(2-fluorophenyl)-N-(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)	3.19	8.02	-11.25	1	5	0	45	383.467	5	↓ MOL2 SDF SMILES Flexibase

35893547

Analogs

35893549
35893550
35893553

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-3-(2-fluorophenyl)-N-(2-furylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbo (4aS,5S)-3-(2-fluorophenyl)-N-(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)	3.86	10.08	-9.9	1	5	0	49	405.473	4	↓ MOL2 SDF SMILES Flexibase

35893549

Analogs

35893550
35893553
35893547

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R)-3-(2-fluorophenyl)-N-(2-furylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbo (4aS,5R)-3-(2-fluorophenyl)-N-(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)	3.86	10.38	-13.05	1	5	0	49	405.473	4	↓ MOL2 SDF SMILES Flexibase

35893550

Analogs

35893553
35893547
35893549

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5S)-3-(2-fluorophenyl)-N-(2-furylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbo (4aR,5S)-3-(2-fluorophenyl)-N-(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)	3.86	10.8	-9.18	1	5	0	49	405.473	4	↓ MOL2 SDF SMILES Flexibase

35893553

Analogs

35893547
35893549
35893550

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5R)-3-(2-fluorophenyl)-N-(2-furylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbo (4aR,5R)-3-(2-fluorophenyl)-N-(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)	3.86	10.08	-11.03	1	5	0	49	405.473	4	↓ MOL2 SDF SMILES Flexibase

35893554

Analogs

35893556

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R)-N-benzyl-3-(2-fluorophenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (4aS,5R)-N-benzyl-3-(2-fluorophe…

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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)	4.60	12.23	-10.1	1	4	0	36	415.512	4	↓ MOL2 SDF SMILES Flexibase

35893556

Analogs

35893554

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-N-benzyl-3-(2-fluorophenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (4aS,5S)-N-benzyl-3-(2-fluorophe…

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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)	4.60	11.95	-10.33	1	4	0	36	415.512	4	↓ MOL2 SDF SMILES Flexibase

35893558

Analogs

35893560

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-fluorophenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]qu (4aS,5R)-N-[2-(3,4-dimethoxyphen…

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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)	4.65	12.2	-16.84	1	6	0	54	489.591	7	↓ MOL2 SDF SMILES Flexibase

35893560

Analogs

35893558

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-fluorophenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]qu (4aS,5S)-N-[2-(3,4-dimethoxyphen…

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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)	4.65	11.91	-17	1	6	0	54	489.591	7	↓ MOL2 SDF SMILES Flexibase

35893562

Analogs

35893564

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R)-N-ethyl-3-(2-fluorophenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (4aS,5R)-N-ethyl-3-(2-fluorophen…

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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)	3.58	9.22	-10.72	1	4	0	36	353.441	3	↓ MOL2 SDF SMILES Flexibase

35893564

Analogs

35893562

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-N-ethyl-3-(2-fluorophenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (4aS,5S)-N-ethyl-3-(2-fluorophen…

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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)	3.58	8.94	-10.96	1	4	0	36	353.441	3	↓ MOL2 SDF SMILES Flexibase

35893566

Analogs

35893568

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R)-3-(2-fluorophenyl)-N-phenethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (4aS,5R)-3-(2-fluorophenyl)-N-ph…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.00	13	-12.38	1	4	0	36	429.539	5	↓ MOL2 SDF SMILES Flexibase

35893568

Analogs

35893566

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-3-(2-fluorophenyl)-N-phenethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (4aS,5S)-3-(2-fluorophenyl)-N-ph…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.00	12.72	-12.5	1	4	0	36	429.539	5	↓ MOL2 SDF SMILES Flexibase

35893570

Analogs

35893572

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R)-3-(2-fluorophenyl)-N-(3-methoxypropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-car (4aS,5R)-3-(2-fluorophenyl)-N-(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)	3.46	9.04	-11.19	1	5	0	45	397.494	6	↓ MOL2 SDF SMILES Flexibase

35893572

Analogs

35893570

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-3-(2-fluorophenyl)-N-(3-methoxypropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-car (4aS,5S)-3-(2-fluorophenyl)-N-(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)	3.46	8.76	-11.4	1	5	0	45	397.494	6	↓ MOL2 SDF SMILES Flexibase

35893574

Analogs

35893577
35893579
35893581

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-3-(2-fluorophenyl)-N-(3-morpholinopropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5- (4aS,5S)-3-(2-fluorophenyl)-N-(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)	3.35	8.2	-11.28	1	6	0	48	452.574	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.35	10.47	-47.73	2	6	1	49	453.582	6	↓ MOL2 SDF SMILES Flexibase

35893577

Analogs

35893579
35893581
35893574

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R)-3-(2-fluorophenyl)-N-(3-morpholinopropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5- (4aS,5R)-3-(2-fluorophenyl)-N-(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)	3.35	8.5	-14.49	1	6	0	48	452.574	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.35	10.78	-48.37	2	6	1	49	453.582	6	↓ MOL2 SDF SMILES Flexibase

35893579

Analogs

35893581
35893574
35893577

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5S)-3-(2-fluorophenyl)-N-(3-morpholinopropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5- (4aR,5S)-3-(2-fluorophenyl)-N-(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)	3.35	8.92	-10.15	1	6	0	48	452.574	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.35	11.2	-47.16	2	6	1	49	453.582	6	↓ MOL2 SDF SMILES Flexibase

35893581

Analogs

35893574
35893577
35893579

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5R)-3-(2-fluorophenyl)-N-(3-morpholinopropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5- (4aR,5R)-3-(2-fluorophenyl)-N-(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)	3.35	8.2	-12.45	1	6	0	48	452.574	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.35	10.47	-49.43	2	6	1	49	453.582	6	↓ MOL2 SDF SMILES Flexibase

35893584

Analogs

35893586
35893588
35893590

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-3-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin (4aS,5S)-3-(2-fluorophenyl)-N-[(…

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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)	4.76	12.02	-9.98	1	4	0	36	433.502	4	↓ MOL2 SDF SMILES Flexibase

35893586

Analogs

35893588
35893590
35893584

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R)-3-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin (4aS,5R)-3-(2-fluorophenyl)-N-[(…

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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)	4.76	12.32	-12.54	1	4	0	36	433.502	4	↓ MOL2 SDF SMILES Flexibase

35893588

Analogs

35893590
35893584
35893586

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5S)-3-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin (4aR,5S)-3-(2-fluorophenyl)-N-[(…

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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)	4.76	12.74	-8.78	1	4	0	36	433.502	4	↓ MOL2 SDF SMILES Flexibase

35893590

Analogs

35893584
35893586
35893588

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5R)-3-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin (4aR,5R)-3-(2-fluorophenyl)-N-[(…

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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)	4.76	12.02	-11.04	1	4	0	36	433.502	4	↓ MOL2 SDF SMILES Flexibase

35893592

Analogs

35893594
35893596
35893598

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-3-(2-fluorophenyl)-N-(3-pyridylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-car (4aS,5S)-3-(2-fluorophenyl)-N-(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)	3.36	10.17	-11.1	1	5	0	48	416.5	4	↓ MOL2 SDF SMILES Flexibase

35893594

Analogs

35893596
35893598
35893592

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R)-3-(2-fluorophenyl)-N-(3-pyridylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-car (4aS,5R)-3-(2-fluorophenyl)-N-(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)	3.36	10.47	-13.59	1	5	0	48	416.5	4	↓ MOL2 SDF SMILES Flexibase

35893596

Analogs

35893598
35893592
35893594

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5S)-3-(2-fluorophenyl)-N-(3-pyridylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-car (4aR,5S)-3-(2-fluorophenyl)-N-(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)	3.36	10.89	-9.47	1	5	0	48	416.5	4	↓ MOL2 SDF SMILES Flexibase

35893598

Analogs

35893592
35893594
35893596

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5R)-3-(2-fluorophenyl)-N-(3-pyridylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-car (4aR,5R)-3-(2-fluorophenyl)-N-(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)	3.36	10.17	-11.91	1	5	0	48	416.5	4	↓ MOL2 SDF SMILES Flexibase

35893600

Analogs

35893602
35893604
35893606

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-3-(2-fluorophenyl)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2 (4aS,5S)-3-(2-fluorophenyl)-N-[[…

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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)	3.58	9.24	-10.28	1	5	0	45	409.505	4	↓ MOL2 SDF SMILES Flexibase

35893602

Analogs

35893604
35893606
35893600

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R)-3-(2-fluorophenyl)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2 (4aS,5R)-3-(2-fluorophenyl)-N-[[…

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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)	3.58	9.54	-12.97	1	5	0	45	409.505	4	↓ MOL2 SDF SMILES Flexibase

35893604

Analogs

35893606
35893600
35893602

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5S)-3-(2-fluorophenyl)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2 (4aR,5S)-3-(2-fluorophenyl)-N-[[…

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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)	3.58	9.96	-8.48	1	5	0	45	409.505	4	↓ MOL2 SDF SMILES Flexibase

35893606

Analogs

35893600
35893602
35893604

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5R)-3-(2-fluorophenyl)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2 (4aR,5R)-3-(2-fluorophenyl)-N-[[…

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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)	3.58	9.24	-11.06	1	5	0	45	409.505	4	↓ MOL2 SDF SMILES Flexibase

35893608

Analogs

35893610
35893612
35893614
35554449
35554452

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-N-(cyclopropylmethyl)-3-(2-fluorophenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-c (4aS,5S)-N-(cyclopropylmethyl)-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)	4.07	10.5	-9.36	1	4	0	36	379.479	4	↓ MOL2 SDF SMILES Flexibase

35893610

Analogs

35893612
35893614
35893608
35554449
35554452

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R)-N-(cyclopropylmethyl)-3-(2-fluorophenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-c (4aS,5R)-N-(cyclopropylmethyl)-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)	4.07	10.81	-12.96	1	4	0	36	379.479	4	↓ MOL2 SDF SMILES Flexibase

35893612

Analogs

35893614
35893608
35893610
35554449
35554452

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5S)-N-(cyclopropylmethyl)-3-(2-fluorophenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-c (4aR,5S)-N-(cyclopropylmethyl)-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)	4.07	11.22	-8.35	1	4	0	36	379.479	4	↓ MOL2 SDF SMILES Flexibase

35893614

Analogs

35893608
35893610
35893612
35554449
35554452

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5R)-N-(cyclopropylmethyl)-3-(2-fluorophenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-c (4aR,5R)-N-(cyclopropylmethyl)-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)	4.07	10.5	-10.53	1	4	0	36	379.479	4	↓ MOL2 SDF SMILES Flexibase

35893616

Analogs

35893618
35893619
35893621

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-3-(2-fluorophenyl)-N-[2-(2-thienyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5- (4aS,5S)-3-(2-fluorophenyl)-N-[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)	4.90	11.84	-11.76	1	4	0	36	435.568	5	↓ MOL2 SDF SMILES Flexibase

35893618

Analogs

35893619
35893621
35893616

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R)-3-(2-fluorophenyl)-N-[2-(2-thienyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5- (4aS,5R)-3-(2-fluorophenyl)-N-[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)	4.90	12.15	-15.36	1	4	0	36	435.568	5	↓ MOL2 SDF SMILES Flexibase

35893619

Analogs

35893621
35893616
35893618

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5S)-3-(2-fluorophenyl)-N-[2-(2-thienyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5- (4aR,5S)-3-(2-fluorophenyl)-N-[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)	4.90	12.57	-10.42	1	4	0	36	435.568	5	↓ MOL2 SDF SMILES Flexibase

35893621

Analogs

35893616
35893618
35893619

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5R)-3-(2-fluorophenyl)-N-[2-(2-thienyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5- (4aR,5R)-3-(2-fluorophenyl)-N-[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)	4.90	11.84	-12.9	1	4	0	36	435.568	5	↓ MOL2 SDF SMILES Flexibase

35893623

Analogs

35893625
35893539
35893541
35554466
35554469

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R)-3-(2-fluorophenyl)-N-isopentyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (4aS,5R)-3-(2-fluorophenyl)-N-is…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.85	11.27	-10.48	1	4	0	36	395.522	5	↓ MOL2 SDF SMILES Flexibase

35893625

Analogs

35893539
35893541
35893623
35554466
35554469

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-3-(2-fluorophenyl)-N-isopentyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (4aS,5S)-3-(2-fluorophenyl)-N-is…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.85	10.98	-10.63	1	4	0	36	395.522	5	↓ MOL2 SDF SMILES Flexibase

35893627

Analogs

35893629

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R)-N-allyl-3-(2-fluorophenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (4aS,5R)-N-allyl-3-(2-fluorophen…

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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)	3.85	9.77	-10.43	1	4	0	36	365.452	4	↓ MOL2 SDF SMILES Flexibase

35893629

Analogs

35893627

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-N-allyl-3-(2-fluorophenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (4aS,5S)-N-allyl-3-(2-fluorophen…

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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)	3.85	9.49	-10.55	1	4	0	36	365.452	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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