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ZINC Item

Suppliers, Protomers, & Similar Substances

20119378

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-5-thiomorpholino-[1,2,5]oxadiazolo[3,4-e]pyrazin 6-[4-[(1-methylimidazol-2-yl)met…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.78	8.63	-43.67	1	10	1	93	402.508	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.78	8.19	-14.92	0	10	0	92	401.5	4	↓ MOL2 SDF SMILES Flexibase

11812824

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N,N'-dimethyl-N'-[(1S)-1-pyrimidin-4-ylethyl]-[1,2,5]oxadiazolo[3,4-e]pyrazine-5,6-diamine N-benzyl-N,N'-dimethyl-N'-[(1S)-…

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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)	2.61	-1.61	-7.35	0	9	0	97	376.424	6	↓ MOL2 SDF SMILES Flexibase

11812825

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N,N'-dimethyl-N'-[(1R)-1-pyrimidin-4-ylethyl]-[1,2,5]oxadiazolo[3,4-e]pyrazine-5,6-diamine N-benzyl-N,N'-dimethyl-N'-[(1R)-…

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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)	2.61	-0.56	-6.73	0	9	0	97	376.424	6	↓ MOL2 SDF SMILES Flexibase

11813011

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[5-(2-thienylmethylamino)-[1,2,5]oxadiazolo[3,4-e]pyrazin-6-yl]-1,4-diazepan-1-yl]ethanone 1-[4-[5-(2-thienylmethylamino)-[…

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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)	1.52	8.1	-17.46	1	9	0	100	373.442	4	↓ MOL2 SDF SMILES Flexibase

11813023

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-(3,5-dimethylpyrazol-1-yl)-1-methyl-ethyl]-5-thiomorpholino-[1,2,5]oxadiazolo[3,4-e]pyrazi N-[(1R)-2-(3,5-dimethylpyrazol-1…

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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	-2.03	-15.14	1	9	0	98	374.474	5	↓ MOL2 SDF SMILES Flexibase

11813024

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-(3,5-dimethylpyrazol-1-yl)-1-methyl-ethyl]-5-thiomorpholino-[1,2,5]oxadiazolo[3,4-e]pyrazi N-[(1S)-2-(3,5-dimethylpyrazol-1…

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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	-2.29	-10.52	1	9	0	98	374.474	5	↓ MOL2 SDF SMILES Flexibase

11813504

Analogs

11813506

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[1-[5-(2-thienylmethylamino)-[1,2,5]oxadiazolo[3,4-e]pyrazin-6-yl]-4-piperidyl]propan-1-ol (1S)-1-[1-[5-(2-thienylmethylami…

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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)	3.00	-4.65	-8.28	2	8	0	100	374.47	6	↓ MOL2 SDF SMILES Flexibase

11813506

Analogs

11813504

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[1-[5-(2-thienylmethylamino)-[1,2,5]oxadiazolo[3,4-e]pyrazin-6-yl]-4-piperidyl]propan-1-ol (1R)-1-[1-[5-(2-thienylmethylami…

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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)	3.00	-4.75	-8.06	2	8	0	100	374.47	6	↓ MOL2 SDF SMILES Flexibase

11813553

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-5-pyrrolidin-1-yl-[1,2,5]oxadiazolo[3,4-e]pyrazin- N-[(3,5-dimethyl-1H-pyrazol-4-yl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.49	-4.56	-7.92	1	9	0	100	328.38	4	↓ MOL2 SDF SMILES Flexibase

11813572

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[1,2,5]oxadiazolo[3,4-e]pyrazin-5-amine N-benzyl-6-[(2R,6S)-2,6-dimethyl…

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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)	2.67	8.01	-10.78	1	8	0	89	340.387	4	↓ MOL2 SDF SMILES Flexibase

11813625

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(8-methoxy-5-quinolyl)methyl]-N,N',N'-trimethyl-[1,2,5]oxadiazolo[3,4-e]pyrazine-5,6-diamine N-[(8-methoxy-5-quinolyl)methyl]…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.61	-1.93	-11.6	0	9	0	93	365.397	5	↓ MOL2 SDF SMILES Flexibase

11814826

Analogs

39355439

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-5-(1-piperidyl)-[1,2,5]oxadiazolo[3,4-e]pyrazine 6-[4-(3,6-dimethylpyrazin-2-yl)p…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.30	-4.94	-7.62	0	10	0	100	395.471	3	↓ MOL2 SDF SMILES Flexibase

11815381

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[6-(benzylamino)-[1,2,5]oxadiazolo[3,4-e]pyrazin-5-yl]piperidin-4-ol 1-[6-(benzylamino)-[1,2,5]oxadia…

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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)	1.12	5.56	-14.56	2	8	0	100	326.36	4	↓ MOL2 SDF SMILES Flexibase

11815935

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(2S)-2-isopropyl-4-methyl-piperazin-1-yl]-N-(3-methoxypropyl)-[1,2,5]oxadiazolo[3,4-e]pyrazin-5-a 6-[(2S)-2-isopropyl-4-methyl-pip…

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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)	1.95	-1.36	-51.17	2	9	1	94	350.447	7	↓ MOL2 SDF SMILES Flexibase

11816355

Analogs

11816356

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-6-[(3R)-3-methoxy-1-piperidyl]-[1,2,5]oxadiazolo[3,4-e]pyrazin-5-amine N-benzyl-6-[(3R)-3-methoxy-1-pip…

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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)	2.47	-2.68	-8.28	1	8	0	89	340.387	5	↓ MOL2 SDF SMILES Flexibase

11816356

Analogs

11816355

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-6-[(3S)-3-methoxy-1-piperidyl]-[1,2,5]oxadiazolo[3,4-e]pyrazin-5-amine N-benzyl-6-[(3S)-3-methoxy-1-pip…

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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)	2.47	-2.57	-7.92	1	8	0	89	340.387	5	↓ MOL2 SDF SMILES Flexibase

11816784

Analogs

11816785

Draw Identity 99% 90% 80% 70%

Popular Name: N'-methyl-N'-[(3R)-tetrahydrofuran-3-yl]-N-(2-thienylmethyl)-[1,2,5]oxadiazolo[3,4-e]pyrazine-5,6-di N'-methyl-N'-[(3R)-tetrahydrofur…

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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)	2.10	-3.75	-8.31	1	8	0	89	332.389	5	↓ MOL2 SDF SMILES Flexibase

11816785

Analogs

11816784

Draw Identity 99% 90% 80% 70%

Popular Name: N'-methyl-N'-[(3S)-tetrahydrofuran-3-yl]-N-(2-thienylmethyl)-[1,2,5]oxadiazolo[3,4-e]pyrazine-5,6-di N'-methyl-N'-[(3S)-tetrahydrofur…

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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)	2.10	-3.7	-8.95	1	8	0	89	332.389	5	↓ MOL2 SDF SMILES Flexibase

11816999

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[6-(1-piperidyl)-[1,2,5]oxadiazolo[3,4-e]pyrazin-5-yl]amino]ethanol 2-[[6-(1-piperidyl)-[1,2,5]oxadi…

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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)	0.97	-5.12	-9.66	2	8	0	100	264.289	4	↓ MOL2 SDF SMILES Flexibase

11817038

Analogs

11817039

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopentyl-6-[(3R)-3-(methoxymethyl)-1-piperidyl]-[1,2,5]oxadiazolo[3,4-e]pyrazin-5-amine N-cyclopentyl-6-[(3R)-3-(methoxy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.85	-2.48	-7.92	1	8	0	89	332.408	5	↓ MOL2 SDF SMILES Flexibase

11817039

Analogs

11817038

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopentyl-6-[(3S)-3-(methoxymethyl)-1-piperidyl]-[1,2,5]oxadiazolo[3,4-e]pyrazin-5-amine N-cyclopentyl-6-[(3S)-3-(methoxy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.85	-2.59	-7.3	1	8	0	89	332.408	5	↓ MOL2 SDF SMILES Flexibase

11817325

Analogs

11817326

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(5R)-3-ethyl-3,7-diazaspiro[4.4]nonan-7-yl]-5-(1-piperidyl)-[1,2,5]oxadiazolo[3,4-e]pyrazine 6-[(5R)-3-ethyl-3,7-diazaspiro[4…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.59	-1.04	-42.21	1	8	1	76	358.47	3	↓ MOL2 SDF SMILES Flexibase

11817326

Analogs

11817325

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(5S)-3-ethyl-3,7-diazaspiro[4.4]nonan-7-yl]-5-(1-piperidyl)-[1,2,5]oxadiazolo[3,4-e]pyrazine 6-[(5S)-3-ethyl-3,7-diazaspiro[4…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.59	-2.74	-38.54	1	8	1	76	358.47	3	↓ MOL2 SDF SMILES Flexibase

11817436

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(azepan-1-yl)-N-[(1-methylpyrazol-4-yl)methyl]-[1,2,5]oxadiazolo[3,4-e]pyrazin-6-amine 5-(azepan-1-yl)-N-[(1-methylpyra…

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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)	1.88	-1.8	-10.63	1	9	0	98	328.38	4	↓ MOL2 SDF SMILES Flexibase

11817484

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(azepan-1-yl)-N-(2-methoxyethyl)-N-methyl-[1,2,5]oxadiazolo[3,4-e]pyrazin-6-amine 5-(azepan-1-yl)-N-(2-methoxyethy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.34	-2.59	-5.17	0	8	0	80	306.37	5	↓ MOL2 SDF SMILES Flexibase

11817544

Analogs

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Popular Name: [1-[6-(cyclopentylamino)-[1,2,5]oxadiazolo[3,4-e]pyrazin-5-yl]-4-piperidyl]methanol [1-[6-(cyclopentylamino)-[1,2,5]…

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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)	2.24	-4.77	-9.45	2	8	0	100	318.381	4	↓ MOL2 SDF SMILES Flexibase

11817584

Analogs

11817585

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(3R)-1-(5-thiomorpholino-[1,2,5]oxadiazolo[3,4-e]pyrazin-6-yl)-3-piperidyl]methyl]pyrrolidin-2-o 1-[[(3R)-1-(5-thiomorpholino-[1,…

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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)	1.85	-3.86	-13.77	0	9	0	91	403.512	4	↓ MOL2 SDF SMILES Flexibase

11817585

Analogs

11817584

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(3S)-1-(5-thiomorpholino-[1,2,5]oxadiazolo[3,4-e]pyrazin-6-yl)-3-piperidyl]methyl]pyrrolidin-2-o 1-[[(3S)-1-(5-thiomorpholino-[1,…

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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)	1.85	-1.4	-14.65	0	9	0	91	403.512	4	↓ MOL2 SDF SMILES Flexibase

11817698

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,3-benzoxazol-2-ylmethyl)-N-methyl-5-thiomorpholino-[1,2,5]oxadiazolo[3,4-e]pyrazin-6-amine N-(1,3-benzoxazol-2-ylmethyl)-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)	2.76	-2.41	-9.56	0	9	0	97	383.437	4	↓ MOL2 SDF SMILES Flexibase

11817797

Analogs

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Popular Name: 4-[6-(2-thienylmethylamino)-[1,2,5]oxadiazolo[3,4-e]pyrazin-5-yl]piperazine-1-carbaldehyde 4-[6-(2-thienylmethylamino)-[1,2…

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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)	1.27	-3.38	-14.49	1	9	0	100	345.388	4	↓ MOL2 SDF SMILES Flexibase

11818423

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-N',N'-dimethyl-[1,2,5]oxadiazolo[3,4-e]pyrazine-5,6-diamine N-(2-imidazo[1,2-a]pyridin-2-yle…

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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)	2.10	-1.68	-16.67	1	9	0	97	324.348	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.10	-1.49	-39	2	9	1	99	325.356	5	↓ MOL2 SDF SMILES Flexibase

11818647

Analogs

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Popular Name: [4-(6-dimethylamino-[1,2,5]oxadiazolo[3,4-e]pyrazin-5-yl)piperazin-1-yl]-(3-methoxyphenyl)methanone [4-(6-dimethylamino-[1,2,5]oxadi…

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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)	1.43	-0.31	-19.16	0	10	0	101	383.412	4	↓ MOL2 SDF SMILES Flexibase

11818655

Analogs

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Popular Name: 1-[5-(cyclopropylamino)-[1,2,5]oxadiazolo[3,4-e]pyrazin-6-yl]-N,N-diethyl-piperidine-4-carboxamide 1-[5-(cyclopropylamino)-[1,2,5]o…

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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)	1.94	-1.8	-12.37	1	9	0	100	359.434	6	↓ MOL2 SDF SMILES Flexibase

11819227

Analogs

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Popular Name: 5-(azepan-1-yl)-N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-[1,2,5]oxadiazolo[3,4-e]pyrazin-6-amine 5-(azepan-1-yl)-N-[(1-ethylimida…

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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)	2.29	-1.88	-10.06	0	9	0	89	356.434	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.29	-1.67	-36.39	1	9	1	90	357.442	5	↓ MOL2 SDF SMILES Flexibase

11819287

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(5-fluoro-1H-benzimidazol-2-yl)ethyl]-N-methyl-5-thiomorpholino-[1,2,5]oxadiazolo[3,4-e]pyrazin N-[2-(5-fluoro-1H-benzimidazol-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)	2.87	10.1	-19.21	1	9	0	100	414.47	5	↓ MOL2 SDF SMILES Flexibase

11819362

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-5-(1-piperidyl)-[1,2,5]oxadiazolo[3,4-e]pyrazin-6-amine N-[2-(1-methylimidazol-2-yl)sulf…

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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)	2.20	-2.98	-11.14	1	9	0	98	360.447	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.20	-2.73	-43.09	2	9	1	99	361.455	6	↓ MOL2 SDF SMILES Flexibase

11820488

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(3-pyridylmethyl)-N-(2-thienylmethyl)-[1,2,5]oxadiazolo[3,4-e]pyrazine-5,6-diamine N'-(3-pyridylmethyl)-N-(2-thieny…

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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)	1.91	-3.16	-11.93	2	8	0	102	339.384	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.91	-3.05	-48.78	3	8	1	103	340.392	6	↓ MOL2 SDF SMILES Flexibase

11820664

Analogs

11820665
15066494
15066495

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(3R)-3-(2-pyridylmethoxy)-1-piperidyl]-5-pyrrolidin-1-yl-[1,2,5]oxadiazolo[3,4-e]pyrazine 6-[(3R)-3-(2-pyridylmethoxy)-1-p…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.14	-1.83	-10.66	0	9	0	93	381.44	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.14	-1.77	-40.05	1	9	1	95	382.448	5	↓ MOL2 SDF SMILES Flexibase

11820665

Analogs

15066494
15066495
11820664

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(3S)-3-(2-pyridylmethoxy)-1-piperidyl]-5-pyrrolidin-1-yl-[1,2,5]oxadiazolo[3,4-e]pyrazine 6-[(3S)-3-(2-pyridylmethoxy)-1-p…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.14	-2.53	-8.8	0	9	0	93	381.44	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.14	-2.47	-38.58	1	9	1	95	382.448	5	↓ MOL2 SDF SMILES Flexibase

11821127

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-thiomorpholino-N-[(1S)-2,2,2-trifluoro-1-(2-pyridyl)ethyl]-[1,2,5]oxadiazolo[3,4-e]pyrazin-6-amine 5-thiomorpholino-N-[(1S)-2,2,2-t…

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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)	2.42	-1.07	-8.47	1	8	0	93	397.386	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.42	-0.84	-47.1	2	8	1	94	398.394	5	↓ MOL2 SDF SMILES Flexibase

11821128

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-thiomorpholino-N-[(1R)-2,2,2-trifluoro-1-(2-pyridyl)ethyl]-[1,2,5]oxadiazolo[3,4-e]pyrazin-6-amine 5-thiomorpholino-N-[(1R)-2,2,2-t…

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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)	2.42	-1.08	-8.55	1	8	0	93	397.386	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.42	-0.84	-47.24	2	8	1	94	398.394	5	↓ MOL2 SDF SMILES Flexibase

11821214

Analogs

11821215
11662011
11662012

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-methoxyethyl)-5-[(2R)-2-(3-pyridyl)-1-piperidyl]-[1,2,5]oxadiazolo[3,4-e]pyrazin-6-amine N-(2-methoxyethyl)-5-[(2R)-2-(3-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.93	-2.67	-10.15	1	9	0	102	355.402	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.93	-2.55	-35.62	2	9	1	103	356.41	6	↓ MOL2 SDF SMILES Flexibase

11821215

Analogs

11821214
11662011

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-methoxyethyl)-5-[(2S)-2-(3-pyridyl)-1-piperidyl]-[1,2,5]oxadiazolo[3,4-e]pyrazin-6-amine N-(2-methoxyethyl)-5-[(2S)-2-(3-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.93	-2.77	-10.5	1	9	0	102	355.402	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.93	-2.66	-38.5	2	9	1	103	356.41	6	↓ MOL2 SDF SMILES Flexibase

11821346

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[(5-ethyl-2-pyridyl)methyl]-N-(2-methoxyethyl)-N'-methyl-[1,2,5]oxadiazolo[3,4-e]pyrazine-5,6-dia N'-[(5-ethyl-2-pyridyl)methyl]-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)	1.83	-2.68	-8.67	1	9	0	102	343.391	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.83	-2.63	-41.14	2	9	1	103	344.399	8	↓ MOL2 SDF SMILES Flexibase

11821419

Analogs

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Popular Name: N-benzyl-5-[4-(2-pyridylmethyl)-1,4-diazepan-1-yl]-[1,2,5]oxadiazolo[3,4-e]pyrazin-6-amine N-benzyl-5-[4-(2-pyridylmethyl)-…

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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)	2.48	-2.32	-47.6	2	9	1	97	417.497	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.48	-2.26	-119.98	3	9	2	99	418.505	6	↓ MOL2 SDF SMILES Flexibase

11821904

Analogs

55369814

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(azepan-1-yl)-6-[4-[(3-methyl-2-pyridyl)methyl]piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-e]pyrazine 5-(azepan-1-yl)-6-[4-[(3-methyl-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.26	-0.58	-50.12	1	9	1	89	409.518	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.26	-0.5	-131.62	2	9	2	90	410.526	4	↓ MOL2 SDF SMILES Flexibase

11822102

Analogs

55371068

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(azepan-1-yl)-6-[4-(3-pyridylmethyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-e]pyrazine 5-(azepan-1-yl)-6-[4-(3-pyridylm…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.41	-3.44	-51.69	1	9	1	89	395.491	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.41	-3.33	-117.94	2	9	2	90	396.499	4	↓ MOL2 SDF SMILES Flexibase

11822160

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(azepan-1-yl)-N-methyl-N-(2-pyridylmethyl)-[1,2,5]oxadiazolo[3,4-e]pyrazin-6-amine 5-(azepan-1-yl)-N-methyl-N-(2-py…

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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)	2.58	-2.61	-8.22	0	8	0	84	339.403	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.58	-2.55	-38.94	1	8	1	85	340.411	4	↓ MOL2 SDF SMILES Flexibase

11838339

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,N,N'-trimethyl-[1,2,5]oxadiazolo[3,4-e]pyrazine-5,6-dia N'-[2-(3,5-dimethyl-1H-pyrazol-4…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.50	-0.71	-14.22	1	9	0	100	316.369	5	↓ MOL2 SDF SMILES Flexibase

11838369

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[(2-benzylthiazol-4-yl)methyl]-N-cyclopropyl-[1,2,5]oxadiazolo[3,4-e]pyrazine-5,6-diamine N'-[(2-benzylthiazol-4-yl)methyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.08	-3.16	-12.14	2	8	0	102	379.449	7	↓ MOL2 SDF SMILES Flexibase

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