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52507227

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[3-[[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]methyl]phenyl]methanamine N-methyl-1-[3-[[methyl-[[(2S)-te…

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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)	2.15	8.14	-90.55	3	3	2	30	264.413	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.15	6.69	-34.11	2	3	1	26	263.405	6	↓ MOL2 SDF SMILES Flexibase

52507230

Analogs

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Popular Name: N-methyl-1-[3-[[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]amino]methyl]phenyl]methanamine N-methyl-1-[3-[[methyl-[[(2R)-te…

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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)	2.15	8.18	-90.3	3	3	2	30	264.413	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.15	6.74	-33.66	2	3	1	26	263.405	6	↓ MOL2 SDF SMILES Flexibase

52507232

Analogs

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Popular Name: N-[[3-[[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]methyl]phenyl]methyl]ethanamine N-[[3-[[methyl-[[(2S)-tetrahydro…

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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)	2.53	9	-90.25	3	3	2	30	278.44	7	↓ MOL2 SDF SMILES Flexibase

52507234

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]amino]methyl]phenyl]methyl]ethanamine N-[[3-[[methyl-[[(2R)-tetrahydro…

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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)	2.53	9.04	-89.99	3	3	2	30	278.44	7	↓ MOL2 SDF SMILES Flexibase

52507236

Analogs

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Popular Name: N-[[3-[[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]methyl]phenyl]methyl]propan-1-amine N-[[3-[[methyl-[[(2S)-tetrahydro…

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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)	3.03	9.76	-95.87	3	3	2	30	292.467	8	↓ MOL2 SDF SMILES Flexibase

52507239

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]amino]methyl]phenyl]methyl]propan-1-amine N-[[3-[[methyl-[[(2R)-tetrahydro…

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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)	3.03	9.79	-91.58	3	3	2	30	292.467	8	↓ MOL2 SDF SMILES Flexibase

52507242

Analogs

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Popular Name: N-[[3-[[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]methyl]phenyl]methyl]propan-2-amine N-[[3-[[methyl-[[(2S)-tetrahydro…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.83	9.53	-89.25	3	3	2	30	292.467	7	↓ MOL2 SDF SMILES Flexibase

52507245

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]amino]methyl]phenyl]methyl]propan-2-amine N-[[3-[[methyl-[[(2R)-tetrahydro…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.83	9.57	-88.9	3	3	2	30	292.467	7	↓ MOL2 SDF SMILES Flexibase

52507586

Analogs

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Popular Name: N-[[4-[[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]methyl]phenyl]methyl]ethanamine N-[[4-[[methyl-[[(2S)-tetrahydro…

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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)	2.56	9.02	-85.36	3	3	2	30	278.44	7	↓ MOL2 SDF SMILES Flexibase

52507588

Analogs

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Popular Name: N-[[4-[[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]amino]methyl]phenyl]methyl]ethanamine N-[[4-[[methyl-[[(2R)-tetrahydro…

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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)	2.56	9.03	-85.17	3	3	2	30	278.44	7	↓ MOL2 SDF SMILES Flexibase

52507596

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]methyl]phenyl]methyl]propan-2-amine N-[[4-[[methyl-[[(2S)-tetrahydro…

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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	9.55	-84.68	3	3	2	30	292.467	7	↓ MOL2 SDF SMILES Flexibase

52507598

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]amino]methyl]phenyl]methyl]propan-2-amine N-[[4-[[methyl-[[(2R)-tetrahydro…

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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	9.57	-84.42	3	3	2	30	292.467	7	↓ MOL2 SDF SMILES Flexibase

52507702

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[2-[[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]methyl]phenyl]methanamine N-methyl-1-[2-[[methyl-[[(2S)-te…

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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)	2.13	8.49	-109.5	3	3	2	30	264.413	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	6.54	-39.85	2	3	1	29	263.405	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	7.23	-30.87	2	3	1	26	263.405	6	↓ MOL2 SDF SMILES Flexibase

52507705

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[2-[[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]amino]methyl]phenyl]methanamine N-methyl-1-[2-[[methyl-[[(2R)-te…

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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)	2.13	8.43	-106.6	3	3	2	30	264.413	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	8.13	-28.6	2	3	1	26	263.405	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	8.11	-36.16	2	3	1	29	263.405	6	↓ MOL2 SDF SMILES Flexibase

52507708

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]methyl]phenyl]methyl]ethanamine N-[[2-[[methyl-[[(2S)-tetrahydro…

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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)	2.51	9.36	-109.58	3	3	2	30	278.44	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	7.41	-38.61	2	3	1	29	277.432	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	8.16	-30.99	2	3	1	26	277.432	7	↓ MOL2 SDF SMILES Flexibase

52507712

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]amino]methyl]phenyl]methyl]ethanamine N-[[2-[[methyl-[[(2R)-tetrahydro…

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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)	2.51	9.29	-106.4	3	3	2	30	278.44	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	8.94	-28.75	2	3	1	26	277.432	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	8.54	-35.63	2	3	1	29	277.432	7	↓ MOL2 SDF SMILES Flexibase

52507714

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]methyl]phenyl]methyl]propan-1-amine N-[[2-[[methyl-[[(2S)-tetrahydro…

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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)	3.01	10.12	-111.52	3	3	2	30	292.467	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.01	8.16	-39.37	2	3	1	29	291.459	8	↓ MOL2 SDF SMILES Flexibase

52507716

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]amino]methyl]phenyl]methyl]propan-1-amine N-[[2-[[methyl-[[(2R)-tetrahydro…

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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)	3.01	10.04	-108.42	3	3	2	30	292.467	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.01	9.29	-36.01	2	3	1	29	291.459	8	↓ MOL2 SDF SMILES Flexibase

52507719

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]methyl]phenyl]methyl]propan-2-amine N-[[2-[[methyl-[[(2S)-tetrahydro…

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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)	2.80	9.88	-106.63	3	3	2	30	292.467	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.80	7.93	-36.91	2	3	1	29	291.459	7	↓ MOL2 SDF SMILES Flexibase

52507722

Analogs

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Popular Name: N-[[2-[[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]amino]methyl]phenyl]methyl]propan-2-amine N-[[2-[[methyl-[[(2R)-tetrahydro…

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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)	2.80	9.8	-104.51	3	3	2	30	292.467	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.80	8.74	-34.09	2	3	1	29	291.459	7	↓ MOL2 SDF SMILES Flexibase

69150600

Analogs

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Popular Name: N,N-dimethyl-2-[[[(2S)-tetrahydropyran-2-yl]methylamino]methyl]benzenesulfonamide N,N-dimethyl-2-[[[(2S)-tetrahydr…

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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)	1.64	5.1	-31.99	2	5	1	63	313.443	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.64	3.65	-10.9	1	5	0	59	312.435	6	↓ MOL2 SDF SMILES Flexibase

69150602

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-dimethyl-2-[[[(2R)-tetrahydropyran-2-yl]methylamino]methyl]benzenesulfonamide N,N-dimethyl-2-[[[(2R)-tetrahydr…

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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)	1.64	5.1	-35.85	2	5	1	63	313.443	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.64	3.75	-12.48	1	5	0	59	312.435	6	↓ MOL2 SDF SMILES Flexibase

63011411

Analogs

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Popular Name: 2-fluoro-4-[[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]methyl]aniline 2-fluoro-4-[[methyl-[[(2S)-tetra…

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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)	2.19	6.22	-37.35	3	3	1	40	253.341	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.19	3.87	-5.12	2	3	0	38	252.333	4	↓ MOL2 SDF SMILES Flexibase

63011412

Analogs

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Popular Name: 2-fluoro-4-[[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]amino]methyl]aniline 2-fluoro-4-[[methyl-[[(2R)-tetra…

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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)	2.19	6.25	-36.05	3	3	1	40	253.341	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.19	3.82	-4.3	2	3	0	38	252.333	4	↓ MOL2 SDF SMILES Flexibase

63011517

Analogs

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Popular Name: 2-fluoro-4-[[[(2S)-tetrahydropyran-2-yl]methylamino]methyl]aniline 2-fluoro-4-[[[(2S)-tetrahydropyr…

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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	4.39	-41.47	4	3	1	52	239.314	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.95	2.95	-5.39	3	3	0	47	238.306	4	↓ MOL2 SDF SMILES Flexibase

63011518

Analogs

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Popular Name: 2-fluoro-4-[[[(2R)-tetrahydropyran-2-yl]methylamino]methyl]aniline 2-fluoro-4-[[[(2R)-tetrahydropyr…

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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	4.42	-40.58	4	3	1	52	239.314	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.95	3.06	-4.05	3	3	0	47	238.306	4	↓ MOL2 SDF SMILES Flexibase

55016558

Analogs

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Popular Name: (1S)-N-methyl-1-phenyl-N-[[(2S)-tetrahydropyran-2-yl]methyl]propane-1,3-diamine (1S)-N-methyl-1-phenyl-N-[[(2S)-…

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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	4.75	-43.16	3	3	1	40	263.405	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.88	6.81	-107.27	4	3	2	41	264.413	6	↓ MOL2 SDF SMILES Flexibase

55016561

Analogs

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Popular Name: (1S)-N-methyl-1-phenyl-N-[[(2R)-tetrahydropyran-2-yl]methyl]propane-1,3-diamine (1S)-N-methyl-1-phenyl-N-[[(2R)-…

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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	4.52	-49.57	3	3	1	40	263.405	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.88	6.85	-108.21	4	3	2	41	264.413	6	↓ MOL2 SDF SMILES Flexibase

55018479

Analogs

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Popular Name: (3R)-3-phenyl-3-[[(2S)-tetrahydropyran-2-yl]methylamino]propanenitrile (3R)-3-phenyl-3-[[(2S)-tetrahydr…

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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)	1.11	7.38	-42.82	2	3	1	50	245.346	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.11	6.1	-6.81	1	3	0	45	244.338	5	↓ MOL2 SDF SMILES Flexibase

55018481

Analogs

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Popular Name: (3S)-3-phenyl-3-[[(2S)-tetrahydropyran-2-yl]methylamino]propanenitrile (3S)-3-phenyl-3-[[(2S)-tetrahydr…

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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)	1.11	7.43	-43.46	2	3	1	50	245.346	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.11	6.09	-6.69	1	3	0	45	244.338	5	↓ MOL2 SDF SMILES Flexibase

55018485

Analogs

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Popular Name: (3R)-3-phenyl-3-[[(2R)-tetrahydropyran-2-yl]methylamino]propanenitrile (3R)-3-phenyl-3-[[(2R)-tetrahydr…

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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)	1.11	7.46	-43.39	2	3	1	50	245.346	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.11	6.21	-6.42	1	3	0	45	244.338	5	↓ MOL2 SDF SMILES Flexibase

55018487

Analogs

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Popular Name: (3S)-3-phenyl-3-[[(2R)-tetrahydropyran-2-yl]methylamino]propanenitrile (3S)-3-phenyl-3-[[(2R)-tetrahydr…

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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)	1.11	7.44	-42.41	2	3	1	50	245.346	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.11	6.19	-5.32	1	3	0	45	244.338	5	↓ MOL2 SDF SMILES Flexibase

55020360

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]-3-phenyl-propanenitrile (3S)-3-[methyl-[[(2S)-tetrahydro…

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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)	2.26	6.85	-5.77	0	3	0	36	258.365	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.26	8.92	-38.61	1	3	1	37	259.373	5	↓ MOL2 SDF SMILES Flexibase

55020362

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]amino]-3-phenyl-propanenitrile (3S)-3-[methyl-[[(2R)-tetrahydro…

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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)	2.26	6.87	-6.16	0	3	0	36	258.365	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.26	9.01	-37.65	1	3	1	37	259.373	5	↓ MOL2 SDF SMILES Flexibase

55021277

Analogs

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Popular Name: (3S)-N'-hydroxy-3-[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]-3-phenyl-propanamidine (3S)-N'-hydroxy-3-[methyl-[[(2S)…

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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)	2.09	6.25	-38.35	4	5	1	72	292.403	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	4.24	-5.17	3	5	0	71	291.395	6	↓ MOL2 SDF SMILES Flexibase

55021279

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N'-hydroxy-3-[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]amino]-3-phenyl-propanamidine (3S)-N'-hydroxy-3-[methyl-[[(2R)…

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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)	2.09	6.21	-40.16	4	5	1	72	292.403	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	4.05	-5.88	3	5	0	71	291.395	6	↓ MOL2 SDF SMILES Flexibase

55023230

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]-3-phenyl-propanamidine (3S)-3-[methyl-[[(2S)-tetrahydro…

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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)	2.16	4.04	-33.81	4	4	1	64	276.404	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.16	6.7	-101.56	5	4	2	65	277.412	6	↓ MOL2 SDF SMILES Flexibase

55025003

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]-3-phenyl-propanethioamide (3S)-3-[methyl-[[(2S)-tetrahydro…

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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)	1.99	7.54	-38.85	3	3	1	40	293.456	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	5.27	-6.75	2	3	0	38	292.448	6	↓ MOL2 SDF SMILES Flexibase

55025006

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]amino]-3-phenyl-propanethioamide (3S)-3-[methyl-[[(2R)-tetrahydro…

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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)	1.99	7.56	-40.08	3	3	1	40	293.456	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	6.33	-7.43	2	3	0	38	292.448	6	↓ MOL2 SDF SMILES Flexibase

70198516

Analogs

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Popular Name: (1S)-2,2,2-trifluoro-1-phenyl-N-[[(2S)-tetrahydropyran-2-yl]methyl]ethanamine (1S)-2,2,2-trifluoro-1-phenyl-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)	3.48	6.14	-3.72	1	2	0	21	273.298	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.48	7.31	-37.75	2	2	1	26	274.306	5	↓ MOL2 SDF SMILES Flexibase

70198517

Analogs

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Popular Name: (1R)-2,2,2-trifluoro-1-phenyl-N-[[(2S)-tetrahydropyran-2-yl]methyl]ethanamine (1R)-2,2,2-trifluoro-1-phenyl-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)	3.48	6.12	-4.95	1	2	0	21	273.298	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.48	7.35	-36.24	2	2	1	26	274.306	5	↓ MOL2 SDF SMILES Flexibase

70198518

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2,2,2-trifluoro-1-phenyl-N-[[(2R)-tetrahydropyran-2-yl]methyl]ethanamine (1S)-2,2,2-trifluoro-1-phenyl-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)	3.48	6.25	-3.87	1	2	0	21	273.298	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.48	7.39	-36.06	2	2	1	26	274.306	5	↓ MOL2 SDF SMILES Flexibase

70198519

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2,2,2-trifluoro-1-phenyl-N-[[(2R)-tetrahydropyran-2-yl]methyl]ethanamine (1R)-2,2,2-trifluoro-1-phenyl-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)	3.48	6.22	-3.18	1	2	0	21	273.298	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.48	7.35	-37.54	2	2	1	26	274.306	5	↓ MOL2 SDF SMILES Flexibase

48946763

Analogs

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Popular Name: 2-methoxy-5-[[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]methyl]aniline 2-methoxy-5-[[methyl-[[(2S)-tetr…

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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)	2.09	5.53	-36.13	3	4	1	49	265.377	5	↓ MOL2 SDF SMILES Flexibase

48946764

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxy-5-[[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]amino]methyl]aniline 2-methoxy-5-[[methyl-[[(2R)-tetr…

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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)	2.09	5.57	-35.62	3	4	1	49	265.377	5	↓ MOL2 SDF SMILES Flexibase

48946767

Analogs

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Popular Name: 4-methoxy-3-[[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]methyl]aniline 4-methoxy-3-[[methyl-[[(2S)-tetr…

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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)	1.68	5.68	-30.41	3	4	1	49	265.377	5	↓ MOL2 SDF SMILES Flexibase

48946768

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methoxy-3-[[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]amino]methyl]aniline 4-methoxy-3-[[methyl-[[(2R)-tetr…

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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)	1.68	5.54	-31.43	3	4	1	49	265.377	5	↓ MOL2 SDF SMILES Flexibase

48946795

Analogs

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Popular Name: 4-ethoxy-3-[[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]methyl]aniline 4-ethoxy-3-[[methyl-[[(2S)-tetra…

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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)	2.06	6.43	-31.02	3	4	1	49	279.404	6	↓ MOL2 SDF SMILES Flexibase

48946796

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethoxy-3-[[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]amino]methyl]aniline 4-ethoxy-3-[[methyl-[[(2R)-tetra…

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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)	2.06	6.46	-31.05	3	4	1	49	279.404	6	↓ MOL2 SDF SMILES Flexibase

48946811

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-4-[[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]methyl]benzamide 3-amino-4-[[methyl-[[(2S)-tetrah…

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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)	0.85	3.07	-44.94	5	5	1	83	278.376	5	↓ MOL2 SDF SMILES Flexibase

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SQL Query Was

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