ZINC 12

User Information

Not Authenticated — sign in

Active cart: Temporary Cart (0 items)

Navigation

About
- ZINC
- BCIRC
- Irwin Lab
- Shoichet Lab
- UCSF
- Acknowledgements
- Facts
- Usage
Search
- By:
- Text
- Structure
- Properties
- Catalogs
- ZINC
- Targets
- Rings
- Combination
Subsets
- By:
- Catalog
- Property
- Target
- Ring
- Cart
Help
- Introduction
- FAQ
- Scripting/API
- Quick Search
- Problems
- Filtering
- History
Social
- ZINC Fans
- Decoy Club
- DOCK Fans
- Facebook
- Twitter
- Blog
- Linkedin
Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

52882189

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-amino-2-phenyl-propan-1-one (2R)-1-[(9aR)-1,3,4,6,7,8,9,9a-o…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.89	6.32	-38.1	3	4	1	51	288.415	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	4	-7.66	2	4	0	50	287.407	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.89	6.52	-103.18	4	4	2	52	289.423	2	↓ MOL2 SDF SMILES Flexibase

52882190

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-amino-2-phenyl-propan-1-one (2S)-1-[(9aR)-1,3,4,6,7,8,9,9a-o…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.89	6.3	-40.59	3	4	1	51	288.415	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	4.11	-5.9	2	4	0	50	287.407	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.89	6.55	-109.6	4	4	2	52	289.423	2	↓ MOL2 SDF SMILES Flexibase

52923091

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(3-aminophenyl)ethanone 1-[(9aR)-1,3,4,6,7,8,9,9a-octahy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.31	6.82	-44.59	3	4	1	51	274.388	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.31	4.57	-9.55	2	4	0	50	273.38	2	↓ MOL2 SDF SMILES Flexibase

52923093

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(3-aminophenyl)ethanone 1-[(9aS)-1,3,4,6,7,8,9,9a-octahy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.31	6.84	-44.69	3	4	1	51	274.388	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.31	4.58	-9.58	2	4	0	50	273.38	2	↓ MOL2 SDF SMILES Flexibase

54431265

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-amino-1,2,5-oxadiazol-3-yl)methanone [(9aS)-1,3,4,6,7,8,9,9a-octahydr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.47	3.71	-40.19	3	7	1	90	252.298	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.47	1.45	-4.66	2	7	0	88	251.29	1	↓ MOL2 SDF SMILES Flexibase

54431267

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-amino-1,2,5-oxadiazol-3-yl)methanone [(9aR)-1,3,4,6,7,8,9,9a-octahydr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.47	3.64	-39.97	3	7	1	90	252.298	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.47	1.39	-4.64	2	7	0	88	251.29	1	↓ MOL2 SDF SMILES Flexibase

62566440

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-3-yl]methanol [(3R,9aS)-2,3,4,6,7,8,9,9a-octah…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	0.24	-0.7	-33.43	3	3	1	40	171.264	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.24	-1.97	-2.48	2	3	0	35	170.256	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.24	0.01	-30.9	3	3	1	37	171.264	1	↓ MOL2 SDF SMILES Flexibase

62566443

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-3-yl]methanol [(3S,9aS)-2,3,4,6,7,8,9,9a-octah…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	0.24	-0.86	-33.24	3	3	1	40	171.264	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.24	0.11	-30.53	3	3	1	37	171.264	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.24	-2.14	-3.24	2	3	0	35	170.256	1	↓ MOL2 SDF SMILES Flexibase

54714580

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-chloro-2-methyl-propan-1-one (2R)-1-[(9aR)-1,3,4,6,7,8,9,9a-o…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.80	6.96	-42.5	1	3	1	25	245.774	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.80	4.71	-6	0	3	0	24	244.766	2	↓ MOL2 SDF SMILES Flexibase

54714581

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-chloro-2-methyl-propan-1-one (2S)-1-[(9aR)-1,3,4,6,7,8,9,9a-o…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.80	6.99	-41.2	1	3	1	25	245.774	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.80	4.75	-5.61	0	3	0	24	244.766	2	↓ MOL2 SDF SMILES Flexibase

60020821

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-y [3-[(3S,7R,8R,9aR)-2-benzyl-7,8-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	8.81	13.61	-46.08	1	5	1	51	559.674	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	8.81	11.75	-7.34	0	5	0	50	558.666	7	↓ MOL2 SDF SMILES Flexibase

60020829

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R,8R,9aR)-8-(3-benzyloxyphenyl)-7,8-dimethyl-2-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyraz (7R,8R,9aR)-8-(3-benzyloxyphenyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	6.64	15.7	-41.96	1	3	1	17	427.612	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.64	13.74	-5.67	0	3	0	16	426.604	5	↓ MOL2 SDF SMILES Flexibase

61295352

Analogs

43605141
43605142

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-(ethylamino)propan-1-one 1-[(9aR)-1,3,4,6,7,8,9,9a-octahy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	0.53	6.04	-95.22	3	4	2	41	241.379	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.53	3.79	-43.62	2	4	1	40	240.371	4	↓ MOL2 SDF SMILES Flexibase

61295359

Analogs

43605141
43605142

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-(ethylamino)propan-1-one 1-[(9aS)-1,3,4,6,7,8,9,9a-octahy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	0.53	6.06	-95.23	3	4	2	41	241.379	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.53	3.8	-43.61	2	4	1	40	240.371	4	↓ MOL2 SDF SMILES Flexibase

61295362

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(ethylamino)-2-methyl-propan-1-one 1-[(9aR)-1,3,4,6,7,8,9,9a-octahy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.42	3.59	-34.89	2	4	1	40	254.398	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	3.67	-5.38	1	4	0	36	253.39	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.42	6.07	-102.8	3	4	2	41	255.406	3	↓ MOL2 SDF SMILES Flexibase

61295365

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(ethylamino)-2-methyl-propan-1-one 1-[(9aS)-1,3,4,6,7,8,9,9a-octahy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.42	3.59	-34.83	2	4	1	40	254.398	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	3.68	-5.15	1	4	0	36	253.39	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.42	5.85	-90.14	3	4	2	41	255.406	3	↓ MOL2 SDF SMILES Flexibase

61317333

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-methyl-2-(methylamino)propan-1-one 1-[(9aR)-1,3,4,6,7,8,9,9a-octahy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.04	2.77	-36.08	2	4	1	40	240.371	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.04	2.87	-5.53	1	4	0	36	239.363	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.04	5.25	-104.9	3	4	2	41	241.379	2	↓ MOL2 SDF SMILES Flexibase

61317334

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-methyl-2-(methylamino)propan-1-one 1-[(9aS)-1,3,4,6,7,8,9,9a-octahy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.04	2.75	-36.02	2	4	1	40	240.371	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.04	2.88	-5.73	1	4	0	36	239.363	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.04	5.01	-90.25	3	4	2	41	241.379	2	↓ MOL2 SDF SMILES Flexibase

61490664

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-bromo-butan-1-one (2S)-1-[(9aR)-1,3,4,6,7,8,9,9a-o…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.05	4.95	-5.94	0	3	0	24	289.217	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.05	7.19	-39.83	1	3	1	25	290.225	2	↓ MOL2 SDF SMILES Flexibase

61490668

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-bromo-butan-1-one (2R)-1-[(9aR)-1,3,4,6,7,8,9,9a-o…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.05	4.96	-6.32	0	3	0	24	289.217	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.05	7.2	-40.98	1	3	1	25	290.225	2	↓ MOL2 SDF SMILES Flexibase

62662243

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-thiazol-4-yl-methanone [(9aR)-1,3,4,6,7,8,9,9a-octahydr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.33	5.73	-37.13	1	4	1	38	252.363	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.33	3.48	-9.52	0	4	0	36	251.355	1	↓ MOL2 SDF SMILES Flexibase

62662246

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-thiazol-4-yl-methanone [(9aS)-1,3,4,6,7,8,9,9a-octahydr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.33	5.74	-36.95	1	4	1	38	252.363	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.33	3.49	-9.45	0	4	0	36	251.355	1	↓ MOL2 SDF SMILES Flexibase

62811491

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-amino-1H-pyrazol-3-yl)methanone [(9aR)-1,3,4,6,7,8,9,9a-octahydr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	0.19	3.02	-37.94	4	6	1	79	250.326	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.19	0.78	-8.9	3	6	0	78	249.318	1	↓ MOL2 SDF SMILES Flexibase

62811492

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-amino-1H-pyrazol-3-yl)methanone [(9aS)-1,3,4,6,7,8,9,9a-octahydr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	0.19	3.02	-37.86	4	6	1	79	250.326	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.19	0.76	-8.85	3	6	0	78	249.318	1	↓ MOL2 SDF SMILES Flexibase

62819749

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-(ethylamino)phenyl]methanone [(9aR)-1,3,4,6,7,8,9,9a-octahydr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	7.78	-39.24	2	4	1	37	288.415	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.88	5.54	-7.05	1	4	0	36	287.407	3	↓ MOL2 SDF SMILES Flexibase

62819750

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-(ethylamino)phenyl]methanone [(9aS)-1,3,4,6,7,8,9,9a-octahydr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	7.76	-39.25	2	4	1	37	288.415	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.88	5.5	-7.13	1	4	0	36	287.407	3	↓ MOL2 SDF SMILES Flexibase

62822735

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-amino-4-fluoro-phenyl)methanone [(9aR)-1,3,4,6,7,8,9,9a-octahydr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	6.09	-41.05	3	4	1	51	278.351	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.27	3.83	-6.09	2	4	0	50	277.343	1	↓ MOL2 SDF SMILES Flexibase

62822736

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-amino-4-fluoro-phenyl)methanone [(9aS)-1,3,4,6,7,8,9,9a-octahydr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	6.07	-41.13	3	4	1	51	278.351	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.27	3.81	-6.15	2	4	0	50	277.343	1	↓ MOL2 SDF SMILES Flexibase

62828152

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]amino]thiophene-3-carboxylic 2-[[(9aR)-1,3,4,6,7,8,9,9a-octah…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	7.58	-65.72	2	6	0	77	309.391	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.76	5.34	-49.41	1	6	-1	76	308.383	2	↓ MOL2 SDF SMILES Flexibase

62828153

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]amino]thiophene-3-carboxylic 2-[[(9aS)-1,3,4,6,7,8,9,9a-octah…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	7.61	-67.84	2	6	0	77	309.391	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.76	5.36	-49.45	1	6	-1	76	308.383	2	↓ MOL2 SDF SMILES Flexibase

62840671

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-methyl-4-piperidyl)methanone [(9aR)-1,3,4,6,7,8,9,9a-octahydr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	0.90	5.97	-93.66	3	4	2	41	267.417	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.90	3.73	-40.5	2	4	1	40	266.409	1	↓ MOL2 SDF SMILES Flexibase

62840672

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-methyl-4-piperidyl)methanone [(9aS)-1,3,4,6,7,8,9,9a-octahydr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	0.90	5.92	-91.2	3	4	2	41	267.417	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.90	3.67	-41.2	2	4	1	40	266.409	1	↓ MOL2 SDF SMILES Flexibase

62849092

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-ethyl-4-piperidyl)methanone [(9aR)-1,3,4,6,7,8,9,9a-octahydr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	6.42	-97.19	3	4	2	41	281.444	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.24	4.17	-42.04	2	4	1	40	280.436	2	↓ MOL2 SDF SMILES Flexibase

62849093

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-ethyl-4-piperidyl)methanone [(9aS)-1,3,4,6,7,8,9,9a-octahydr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	6.48	-94.47	3	4	2	41	281.444	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.24	4.22	-41.08	2	4	1	40	280.436	2	↓ MOL2 SDF SMILES Flexibase

62849094

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-propyl-4-piperidyl)methanone [(9aR)-1,3,4,6,7,8,9,9a-octahydr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.80	7.19	-97.72	3	4	2	41	295.471	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.80	4.93	-42.3	2	4	1	40	294.463	3	↓ MOL2 SDF SMILES Flexibase

62849095

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-propyl-4-piperidyl)methanone [(9aS)-1,3,4,6,7,8,9,9a-octahydr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.80	7.25	-93.86	3	4	2	41	295.471	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.80	4.98	-42.96	2	4	1	40	294.463	3	↓ MOL2 SDF SMILES Flexibase

62857114

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[(3S)-3-ethyl-3-piperidyl]methanone [(9aR)-1,3,4,6,7,8,9,9a-octahydr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	6.48	-108.62	3	4	2	41	281.444	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.24	4.22	-43.95	2	4	1	40	280.436	2	↓ MOL2 SDF SMILES Flexibase

62857115

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[(3R)-3-ethyl-3-piperidyl]methanone [(9aR)-1,3,4,6,7,8,9,9a-octahydr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	6.47	-101.94	3	4	2	41	281.444	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.24	4.22	-44.1	2	4	1	40	280.436	2	↓ MOL2 SDF SMILES Flexibase

62857116

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[(3S)-3-methyl-3-piperidyl]methanone [(9aR)-1,3,4,6,7,8,9,9a-octahydr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	0.90	6.03	-104.44	3	4	2	41	267.417	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.90	3.79	-42.28	2	4	1	40	266.409	1	↓ MOL2 SDF SMILES Flexibase

62857117

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[(3R)-3-methyl-3-piperidyl]methanone [(9aR)-1,3,4,6,7,8,9,9a-octahydr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	0.90	6.22	-84.82	3	4	2	41	267.417	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.90	3.72	-44.08	2	4	1	40	266.409	1	↓ MOL2 SDF SMILES Flexibase

62857118

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[(3S)-3-propyl-3-piperidyl]methanone [(9aR)-1,3,4,6,7,8,9,9a-octahydr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.80	7.24	-109.39	3	4	2	41	295.471	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.80	4.99	-44.23	2	4	1	40	294.463	3	↓ MOL2 SDF SMILES Flexibase

62857119

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[(3R)-3-propyl-3-piperidyl]methanone [(9aR)-1,3,4,6,7,8,9,9a-octahydr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.80	7.23	-102.72	3	4	2	41	295.471	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.80	4.97	-44.27	2	4	1	40	294.463	3	↓ MOL2 SDF SMILES Flexibase

62895523

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[(3S)-3-methylpyrrolidin-3-yl]methanone [(9aR)-1,3,4,6,7,8,9,9a-octahydr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	0.98	5.32	-102.54	3	4	2	41	253.39	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.98	3.05	-46.24	2	4	1	40	252.382	1	↓ MOL2 SDF SMILES Flexibase

62895524

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[(3R)-3-methylpyrrolidin-3-yl]methanone [(9aR)-1,3,4,6,7,8,9,9a-octahydr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	0.98	5.4	-92.68	3	4	2	41	253.39	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.98	3.17	-41.92	2	4	1	40	252.382	1	↓ MOL2 SDF SMILES Flexibase

62895525

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[(3S)-3-ethylpyrrolidin-3-yl]methanone [(9aR)-1,3,4,6,7,8,9,9a-octahydr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.32	5.89	-106.18	3	4	2	41	267.417	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.32	3.62	-47.76	2	4	1	40	266.409	2	↓ MOL2 SDF SMILES Flexibase

62895526

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[(3R)-3-ethylpyrrolidin-3-yl]methanone [(9aR)-1,3,4,6,7,8,9,9a-octahydr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.32	5.86	-100.14	3	4	2	41	267.417	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.32	3.6	-46.13	2	4	1	40	266.409	2	↓ MOL2 SDF SMILES Flexibase

62895527

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[(3S)-3-propylpyrrolidin-3-yl]methanone [(9aR)-1,3,4,6,7,8,9,9a-octahydr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	6.66	-106.89	3	4	2	41	281.444	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.88	4.42	-48.08	2	4	1	40	280.436	3	↓ MOL2 SDF SMILES Flexibase

62895528

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[(3R)-3-propylpyrrolidin-3-yl]methanone [(9aR)-1,3,4,6,7,8,9,9a-octahydr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	6.63	-100.95	3	4	2	41	281.444	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.88	4.37	-46.39	2	4	1	40	280.436	3	↓ MOL2 SDF SMILES Flexibase

63011290

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3,4,5-trifluorophenyl)methanone [(9aR)-1,3,4,6,7,8,9,9a-octahydr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.04	8.08	-45.29	1	3	1	25	299.316	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	5.84	-6.35	0	3	0	24	298.308	1	↓ MOL2 SDF SMILES Flexibase

63011291

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3,4,5-trifluorophenyl)methanone [(9aS)-1,3,4,6,7,8,9,9a-octahydr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.04	8.11	-44.22	1	3	1	25	299.316	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	5.88	-6.3	0	3	0	24	298.308	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 30515
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 = 30515 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=30515&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "30515"        

    });
</script>

ZINC 12

User Information

Navigation

About

Search

Subsets

Help

Social

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations