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ZINC Item

Suppliers, Protomers, & Similar Substances

54416433

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-fluoro-4-nitro-phenyl)methanone [(8aR)-3,4,6,7,8,8a-hexahydro-1H…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.24	8.04	-53.1	1	6	1	71	294.306	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.24	5.9	-11.18	0	6	0	69	293.298	2	↓ MOL2 SDF SMILES Flexibase

54416434

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-fluoro-4-nitro-phenyl)methanone [(8aS)-3,4,6,7,8,8a-hexahydro-1H…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.24	8.03	-47.75	1	6	1	71	294.306	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.24	5.8	-8.68	0	6	0	69	293.298	2	↓ MOL2 SDF SMILES Flexibase

2789657

Analogs

2789658

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Popular Name: [(8aS)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-[5-bromo-2-(difluoromethoxy)pheny [(8aS)-1,3,4,5,6,7,8,8a-octahydr…

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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)	3.09	7.87	-42.26	1	4	1	34	376.221	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.09	5.61	-8.59	0	4	0	33	375.213	3	↓ MOL2 SDF SMILES Flexibase

2789658

Analogs

2789657

Draw Identity 99% 90% 80% 70%

Popular Name: [(8aR)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-[5-bromo-2-(difluoromethoxy)pheny [(8aR)-1,3,4,5,6,7,8,8a-octahydr…

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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)	3.09	8.26	-42.36	1	4	1	34	376.221	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.09	6.1	-8.56	0	4	0	33	375.213	3	↓ MOL2 SDF SMILES Flexibase

2791802

Analogs

27932392
44571315
44571320

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Popular Name: [(8aS)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-[4-(difluoromethoxy)-3-ethoxy-phe [(8aS)-1,3,4,5,6,7,8,8a-octahydr…

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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)	1.76	1.56	-44.91	1	5	1	43	341.378	5	↓ MOL2 SDF SMILES Flexibase

2791803

Analogs

27932392
44571315
44571320

Draw Identity 99% 90% 80% 70%

Popular Name: [(8aR)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-[4-(difluoromethoxy)-3-ethoxy-phe [(8aR)-1,3,4,5,6,7,8,8a-octahydr…

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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)	1.76	1.57	-47.5	1	5	1	43	341.378	5	↓ MOL2 SDF SMILES Flexibase

62819743

Analogs

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Popular Name: [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-(ethylamino)phenyl]methanone [(8aR)-3,4,6,7,8,8a-hexahydro-1H…

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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)	1.37	7.19	-38.86	2	4	1	37	274.388	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.37	5.05	-6.78	1	4	0	36	273.38	3	↓ MOL2 SDF SMILES Flexibase

62819744

Analogs

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Popular Name: [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-(ethylamino)phenyl]methanone [(8aS)-3,4,6,7,8,8a-hexahydro-1H…

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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)	1.37	7.1	-38.79	2	4	1	37	274.388	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.37	4.87	-6.88	1	4	0	36	273.38	3	↓ MOL2 SDF SMILES Flexibase

62819745

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-(propylamino)phenyl]methanone [(8aR)-3,4,6,7,8,8a-hexahydro-1H…

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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)	1.87	7.96	-38.73	2	4	1	37	288.415	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.87	5.81	-6.57	1	4	0	36	287.407	4	↓ MOL2 SDF SMILES Flexibase

62819746

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-(propylamino)phenyl]methanone [(8aS)-3,4,6,7,8,8a-hexahydro-1H…

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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)	1.87	7.87	-38.65	2	4	1	37	288.415	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.87	5.63	-6.67	1	4	0	36	287.407	4	↓ MOL2 SDF SMILES Flexibase

62819747

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-(isopropylamino)phenyl]methanone [(8aR)-3,4,6,7,8,8a-hexahydro-1H…

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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	7.85	-38.66	2	4	1	37	288.415	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	5.72	-6.54	1	4	0	36	287.407	3	↓ MOL2 SDF SMILES Flexibase

62819748

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-(isopropylamino)phenyl]methanone [(8aS)-3,4,6,7,8,8a-hexahydro-1H…

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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	7.76	-38.4	2	4	1	37	288.415	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	5.58	-6.85	1	4	0	36	287.407	3	↓ MOL2 SDF SMILES Flexibase

62822733

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(2-amino-4-fluoro-phenyl)methanone [(8aR)-3,4,6,7,8,8a-hexahydro-1H…

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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)	0.76	5.49	-40.68	3	4	1	51	264.324	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.76	3.35	-5.84	2	4	0	50	263.316	1	↓ MOL2 SDF SMILES Flexibase

62822734

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(2-amino-4-fluoro-phenyl)methanone [(8aS)-3,4,6,7,8,8a-hexahydro-1H…

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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)	0.76	5.41	-40.67	3	4	1	51	264.324	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.76	3.17	-5.98	2	4	0	50	263.316	1	↓ MOL2 SDF SMILES Flexibase

63011288

Analogs

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Popular Name: [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3,4,5-trifluorophenyl)methanone [(8aR)-3,4,6,7,8,8a-hexahydro-1H…

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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)	1.53	7.49	-44.95	1	3	1	25	285.289	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.53	5.35	-6.13	0	3	0	24	284.281	1	↓ MOL2 SDF SMILES Flexibase

63011289

Analogs

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Popular Name: [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3,4,5-trifluorophenyl)methanone [(8aS)-3,4,6,7,8,8a-hexahydro-1H…

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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)	1.53	7.48	-44.42	1	3	1	25	285.289	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.53	5.25	-6.13	0	3	0	24	284.281	1	↓ MOL2 SDF SMILES Flexibase

55099989

Analogs

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Popular Name: [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-(2-methylallyloxy)phenyl]methanone [(8aR)-3,4,6,7,8,8a-hexahydro-1H…

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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	8.91	-39.27	1	4	1	34	301.41	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.41	6.78	-7.58	0	4	0	33	300.402	4	↓ MOL2 SDF SMILES Flexibase

55099991

Analogs

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Popular Name: [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-(2-methylallyloxy)phenyl]methanone [(8aS)-3,4,6,7,8,8a-hexahydro-1H…

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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	8.88	-38.78	1	4	1	34	301.41	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.41	6.67	-10.29	0	4	0	33	300.402	4	↓ MOL2 SDF SMILES Flexibase

69737963

Analogs

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Popular Name: [(3R,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-chloro-4,5-dimethoxy-phe [(3R,8aR)-3-methyl-3,4,6,7,8,8a-…

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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)	1.97	7.91	-43.64	1	5	1	43	339.843	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.97	5.98	-7.95	0	5	0	42	338.835	3	↓ MOL2 SDF SMILES Flexibase

69737964

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-chloro-4,5-dimethoxy-phe [(3S,8aR)-3-methyl-3,4,6,7,8,8a-…

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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)	1.97	7.68	-42.89	1	5	1	43	339.843	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.97	5.53	-6.5	0	5	0	42	338.835	3	↓ MOL2 SDF SMILES Flexibase

70198806

Analogs

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Popular Name: [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(2-chloro-4-nitro-phenyl)methanone [(8aR)-3,4,6,7,8,8a-hexahydro-1H…

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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)	1.75	8.57	-47.95	1	6	1	71	310.761	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	6.44	-9.09	0	6	0	69	309.753	2	↓ MOL2 SDF SMILES Flexibase

70198807

Analogs

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Popular Name: [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(2-chloro-4-nitro-phenyl)methanone [(8aS)-3,4,6,7,8,8a-hexahydro-1H…

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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)	1.75	8.5	-48.14	1	6	1	71	310.761	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	6.31	-9.1	0	6	0	69	309.753	2	↓ MOL2 SDF SMILES Flexibase

49515893

Analogs

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Popular Name: 3-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]benzonitrile 3-[(8aR)-3,4,6,7,8,8a-hexahydro-…

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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)	0.92	7.68	-42.5	1	4	1	49	256.329	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.92	5.55	-8.71	0	4	0	47	255.321	1	↓ MOL2 SDF SMILES Flexibase

49515894

Analogs

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Popular Name: 3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]benzonitrile 3-[(8aS)-3,4,6,7,8,8a-hexahydro-…

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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)	0.92	7.68	-47.96	1	4	1	49	256.329	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.92	5.44	-8.8	0	4	0	47	255.321	1	↓ MOL2 SDF SMILES Flexibase

49515895

Analogs

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Popular Name: [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(2-hydroxy-4-methoxy-phenyl)methanone [(8aR)-3,4,6,7,8,8a-hexahydro-1H…

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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)	1.71	4.6	-46.23	2	5	1	54	277.344	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.71	3.34	-57.46	0	5	-1	56	275.328	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.71	2.43	-11.17	1	5	0	53	276.336	2	↓ MOL2 SDF SMILES Flexibase

49515896

Analogs

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Popular Name: [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(2-hydroxy-4-methoxy-phenyl)methanone [(8aS)-3,4,6,7,8,8a-hexahydro-1H…

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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)	1.71	4.2	-42.73	2	5	1	54	277.344	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.71	2.74	-57.03	0	5	-1	56	275.328	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.71	1.93	-11.2	1	5	0	53	276.336	2	↓ MOL2 SDF SMILES Flexibase

49515899

Analogs

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Popular Name: [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(2-hydroxy-5-methyl-phenyl)methanone [(8aR)-3,4,6,7,8,8a-hexahydro-1H…

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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	5.96	-40.95	2	4	1	45	261.345	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.10	4.71	-56.05	0	4	-1	47	259.329	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.10	3.4	-10.47	1	4	0	44	260.337	1	↓ MOL2 SDF SMILES Flexibase

49515900

Analogs

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Popular Name: [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(2-hydroxy-5-methyl-phenyl)methanone [(8aS)-3,4,6,7,8,8a-hexahydro-1H…

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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	5.53	-43.71	2	4	1	45	261.345	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.10	4.1	-55.64	0	4	-1	47	259.329	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.10	3.27	-8.81	1	4	0	44	260.337	1	↓ MOL2 SDF SMILES Flexibase

49515905

Analogs

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Popular Name: [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(2-nitrophenyl)methanone [(8aR)-3,4,6,7,8,8a-hexahydro-1H…

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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)	1.10	8.92	-48.14	1	6	1	71	276.316	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.10	6.78	-16.73	0	6	0	69	275.308	2	↓ MOL2 SDF SMILES Flexibase

49515906

Analogs

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Popular Name: [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(2-nitrophenyl)methanone [(8aS)-3,4,6,7,8,8a-hexahydro-1H…

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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)	1.10	8.81	-49.52	1	6	1	71	276.316	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.10	6.57	-17.31	0	6	0	69	275.308	2	↓ MOL2 SDF SMILES Flexibase

49515907

Analogs

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Popular Name: [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-nitrophenyl)methanone [(8aR)-3,4,6,7,8,8a-hexahydro-1H…

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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	8	-52.75	1	6	1	71	276.316	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.12	5.87	-13.64	0	6	0	69	275.308	2	↓ MOL2 SDF SMILES Flexibase

49515908

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-nitrophenyl)methanone [(8aS)-3,4,6,7,8,8a-hexahydro-1H…

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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	8	-51.3	1	6	1	71	276.316	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.12	5.75	-8.54	0	6	0	69	275.308	2	↓ MOL2 SDF SMILES Flexibase

49515911

Analogs

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Popular Name: [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(2-hydroxyphenyl)methanone [(8aR)-3,4,6,7,8,8a-hexahydro-1H…

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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)	1.67	5.28	-41.19	2	4	1	45	247.318	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.67	4.03	-55.33	0	4	-1	47	245.302	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.67	3.13	-9.18	1	4	0	44	246.31	1	↓ MOL2 SDF SMILES Flexibase

49515912

Analogs

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Popular Name: [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(2-hydroxyphenyl)methanone [(8aS)-3,4,6,7,8,8a-hexahydro-1H…

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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)	1.67	4.87	-44.01	2	4	1	45	247.318	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.67	3.41	-54.96	0	4	-1	47	245.302	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.67	2.6	-9.15	1	4	0	44	246.31	1	↓ MOL2 SDF SMILES Flexibase

49515913

Analogs

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Popular Name: [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(4-nitrophenyl)methanone [(8aR)-3,4,6,7,8,8a-hexahydro-1H…

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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)	1.15	8.01	-48.19	1	6	1	71	276.316	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.15	5.88	-8.74	0	6	0	69	275.308	2	↓ MOL2 SDF SMILES Flexibase

49515914

Analogs

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Popular Name: [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(4-nitrophenyl)methanone [(8aS)-3,4,6,7,8,8a-hexahydro-1H…

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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)	1.15	8.01	-47.44	1	6	1	71	276.316	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.15	5.77	-8.63	0	6	0	69	275.308	2	↓ MOL2 SDF SMILES Flexibase

49515915

Analogs

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Popular Name: [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(2,4-dichlorophenyl)methanone [(8aR)-3,4,6,7,8,8a-hexahydro-1H…

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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	8.37	-42.3	1	3	1	25	300.209	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	6.24	-7.28	0	3	0	24	299.201	1	↓ MOL2 SDF SMILES Flexibase

49515916

Analogs

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Popular Name: [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(2,4-dichlorophenyl)methanone [(8aS)-3,4,6,7,8,8a-hexahydro-1H…

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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	8.29	-42.56	1	3	1	25	300.209	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	6.11	-7.35	0	3	0	24	299.201	1	↓ MOL2 SDF SMILES Flexibase

49515919

Analogs

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Popular Name: [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(2,3-dichlorophenyl)methanone [(8aR)-3,4,6,7,8,8a-hexahydro-1H…

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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)	2.45	8.32	-44.09	1	3	1	25	300.209	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.45	6.18	-9.69	0	3	0	24	299.201	1	↓ MOL2 SDF SMILES Flexibase

49515920

Analogs

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Popular Name: [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(2,3-dichlorophenyl)methanone [(8aS)-3,4,6,7,8,8a-hexahydro-1H…

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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)	2.45	8.24	-44.48	1	3	1	25	300.209	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.45	6.05	-9.87	0	3	0	24	299.201	1	↓ MOL2 SDF SMILES Flexibase

49515921

Analogs

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Popular Name: [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(2,5-dichlorophenyl)methanone [(8aR)-3,4,6,7,8,8a-hexahydro-1H…

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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	8.37	-39.86	1	3	1	25	300.209	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	6.24	-6.69	0	3	0	24	299.201	1	↓ MOL2 SDF SMILES Flexibase

49515922

Analogs

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Popular Name: [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(2,5-dichlorophenyl)methanone [(8aS)-3,4,6,7,8,8a-hexahydro-1H…

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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	8.29	-39.99	1	3	1	25	300.209	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	6.11	-6.84	0	3	0	24	299.201	1	↓ MOL2 SDF SMILES Flexibase

49515923

Analogs

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Popular Name: [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3,5-dichlorophenyl)methanone [(8aR)-3,4,6,7,8,8a-hexahydro-1H…

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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	8.31	-41.12	1	3	1	25	300.209	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	6.17	-5.35	0	3	0	24	299.201	1	↓ MOL2 SDF SMILES Flexibase

49515924

Analogs

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Popular Name: [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3,5-dichlorophenyl)methanone [(8aS)-3,4,6,7,8,8a-hexahydro-1H…

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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	8.3	-40.71	1	3	1	25	300.209	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	6.07	-5.32	0	3	0	24	299.201	1	↓ MOL2 SDF SMILES Flexibase

49515925

Analogs

37812587
37812588

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Popular Name: [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(4-dimethylaminophenyl)methanone [(8aR)-3,4,6,7,8,8a-hexahydro-1H…

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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)	1.29	7.73	-41.34	1	4	1	28	274.388	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.29	5.59	-8.63	0	4	0	27	273.38	2	↓ MOL2 SDF SMILES Flexibase

49515926

Analogs

37812587
37812588

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Popular Name: [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(4-dimethylaminophenyl)methanone [(8aS)-3,4,6,7,8,8a-hexahydro-1H…

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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)	1.29	7.73	-40.46	1	4	1	28	274.388	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.29	5.49	-8.65	0	4	0	27	273.38	2	↓ MOL2 SDF SMILES Flexibase

49515929

Analogs

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Popular Name: [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(5-bromo-2-hydroxy-phenyl)methanone [(8aR)-3,4,6,7,8,8a-hexahydro-1H…

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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)	2.46	5.91	-39.3	2	4	1	45	326.214	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	4.65	-48.44	0	4	-1	47	324.198	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	3.75	-7.03	1	4	0	44	325.206	1	↓ MOL2 SDF SMILES Flexibase

49515930

Analogs

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Popular Name: [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(5-bromo-2-hydroxy-phenyl)methanone [(8aS)-3,4,6,7,8,8a-hexahydro-1H…

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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)	2.46	5.49	-42.53	2	4	1	45	326.214	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	4.03	-48.07	0	4	-1	47	324.198	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	3.21	-7.03	1	4	0	44	325.206	1	↓ MOL2 SDF SMILES Flexibase

49515931

Analogs

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Popular Name: [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(5-chloro-2-hydroxy-phenyl)methanone [(8aR)-3,4,6,7,8,8a-hexahydro-1H…

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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)	2.33	5.81	-39.43	2	4	1	45	281.763	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.33	4.56	-48.51	0	4	-1	47	279.747	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.33	3.65	-7.13	1	4	0	44	280.755	1	↓ MOL2 SDF SMILES Flexibase

49515932

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Popular Name: [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(5-chloro-2-hydroxy-phenyl)methanone [(8aS)-3,4,6,7,8,8a-hexahydro-1H…

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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)	2.33	5.38	-42.64	2	4	1	45	281.763	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.33	3.92	-48.14	0	4	-1	47	279.747	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.33	3.11	-7.19	1	4	0	44	280.755	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 121990
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 121990 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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        "ring.id": "121990"        

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