ZINC 12

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ZINC Item

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61697991

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[4-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-chloro-phenyl]ethan (1S)-1-[4-[(4aS,7aS)-3,4a,5,6,7,…

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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	5.94	-48.85	3	3	1	40	281.807	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.24	5.61	-3.52	2	3	0	38	280.799	2	↓ MOL2 SDF SMILES Flexibase

61697992

Analogs

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Popular Name: (1R)-1-[4-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-chloro-phenyl]ethan (1R)-1-[4-[(4aS,7aS)-3,4a,5,6,7,…

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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	5.93	-48.59	3	3	1	40	281.807	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.24	5.63	-2.89	2	3	0	38	280.799	2	↓ MOL2 SDF SMILES Flexibase

61697993

Analogs

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Popular Name: (1S)-1-[4-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-chloro-phenyl]-N-me (1S)-1-[4-[(4aS,7aS)-3,4a,5,6,7,…

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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)	3.49	7.7	-43.27	2	3	1	29	295.834	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.49	6.53	-2.6	1	3	0	24	294.826	3	↓ MOL2 SDF SMILES Flexibase

61697994

Analogs

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Popular Name: (1R)-1-[4-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-chloro-phenyl]-N-me (1R)-1-[4-[(4aS,7aS)-3,4a,5,6,7,…

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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)	3.49	7.7	-43.05	2	3	1	29	295.834	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.49	6.53	-3.22	1	3	0	24	294.826	3	↓ MOL2 SDF SMILES Flexibase

61697995

Analogs

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Popular Name: (1S)-1-[4-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-chloro-phenyl]-N-et (1S)-1-[4-[(4aS,7aS)-3,4a,5,6,7,…

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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)	3.87	8.56	-41.88	2	3	1	29	309.861	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.87	7.46	-3	1	3	0	24	308.853	4	↓ MOL2 SDF SMILES Flexibase

61697996

Analogs

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Popular Name: (1R)-1-[4-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-chloro-phenyl]-N-et (1R)-1-[4-[(4aS,7aS)-3,4a,5,6,7,…

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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)	3.87	8.55	-41.72	2	3	1	29	309.861	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.87	7.44	-2.39	1	3	0	24	308.853	4	↓ MOL2 SDF SMILES Flexibase

61697997

Analogs

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Popular Name: (1S)-1-[4-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-bromo-phenyl]ethana (1S)-1-[4-[(4aS,7aS)-3,4a,5,6,7,…

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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	6.07	-48.83	3	3	1	40	326.258	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.37	5.74	-3.41	2	3	0	38	325.25	2	↓ MOL2 SDF SMILES Flexibase

61697998

Analogs

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Popular Name: (1R)-1-[4-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-bromo-phenyl]ethana (1R)-1-[4-[(4aS,7aS)-3,4a,5,6,7,…

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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	6.06	-48.66	3	3	1	40	326.258	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.37	5.76	-2.73	2	3	0	38	325.25	2	↓ MOL2 SDF SMILES Flexibase

61697999

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[4-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-bromo-phenyl]-N-met (1S)-1-[4-[(4aS,7aS)-3,4a,5,6,7,…

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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)	3.62	7.84	-43.26	2	3	1	29	340.285	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.62	6.66	-2.43	1	3	0	24	339.277	3	↓ MOL2 SDF SMILES Flexibase

61698000

Analogs

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Popular Name: (1R)-1-[4-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-bromo-phenyl]-N-met (1R)-1-[4-[(4aS,7aS)-3,4a,5,6,7,…

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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)	3.62	7.84	-43.05	2	3	1	29	340.285	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.62	6.66	-3.05	1	3	0	24	339.277	3	↓ MOL2 SDF SMILES Flexibase

61698001

Analogs

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Popular Name: (1S)-1-[4-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-bromo-phenyl]-N-eth (1S)-1-[4-[(4aS,7aS)-3,4a,5,6,7,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.00	8.69	-41.81	2	3	1	29	354.312	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.00	7.59	-2.89	1	3	0	24	353.304	4	↓ MOL2 SDF SMILES Flexibase

61698002

Analogs

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Popular Name: (1R)-1-[4-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-bromo-phenyl]-N-eth (1R)-1-[4-[(4aS,7aS)-3,4a,5,6,7,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.00	8.68	-41.72	2	3	1	29	354.312	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.00	7.57	-2.27	1	3	0	24	353.304	4	↓ MOL2 SDF SMILES Flexibase

61701827

Analogs

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Popular Name: 5-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-methyl-aniline 5-[(4aS,7aS)-3,4a,5,6,7,7a-hexah…

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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)	2.63	5.1	-3.89	2	3	0	38	232.327	1	↓ MOL2 SDF SMILES Flexibase

61701828

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-methyl-aniline 5-[(4aS,7aR)-3,4a,5,6,7,7a-hexah…

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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)	2.63	5.11	-4.17	2	3	0	38	232.327	1	↓ MOL2 SDF SMILES Flexibase

52841273

Analogs

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Popular Name: 2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-5-nitro-aniline 2-[(4aS,7aS)-3,4a,5,6,7,7a-hexah…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.14	5.61	-5.53	2	6	0	84	263.297	2	↓ MOL2 SDF SMILES Flexibase

52841275

Analogs

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Popular Name: 2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-5-nitro-aniline 2-[(4aS,7aR)-3,4a,5,6,7,7a-hexah…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.14	5.93	-5.48	2	6	0	84	263.297	2	↓ MOL2 SDF SMILES Flexibase

52857602

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-5-chloro-phenyl]methanamine [2-[(4aS,7aS)-3,4a,5,6,7,7a-hexa…

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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	5.35	-46.26	3	3	1	40	267.78	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.56	4.93	-2.62	2	3	0	38	266.772	2	↓ MOL2 SDF SMILES Flexibase

52857603

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-5-chloro-phenyl]methanamine [2-[(4aS,7aR)-3,4a,5,6,7,7a-hexa…

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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	5.68	-46.79	3	3	1	40	267.78	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.56	5.3	-2.23	2	3	0	38	266.772	2	↓ MOL2 SDF SMILES Flexibase

52858983

Analogs

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Popular Name: 2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-5-chloro-benzenecarbothioamid 2-[(4aS,7aS)-3,4a,5,6,7,7a-hexah…

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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)	3.17	6.4	-9.14	2	3	0	38	296.823	2	↓ MOL2 SDF SMILES Flexibase

52858984

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-5-chloro-benzenecarbothioamid 2-[(4aS,7aR)-3,4a,5,6,7,7a-hexah…

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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)	3.17	6.75	-10.21	2	3	0	38	296.823	2	↓ MOL2 SDF SMILES Flexibase

52859749

Analogs

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Popular Name: 2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-5-chloro-benzonitrile 2-[(4aS,7aS)-3,4a,5,6,7,7a-hexah…

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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)	3.13	7.56	-6.18	0	3	0	36	262.74	1	↓ MOL2 SDF SMILES Flexibase

52859750

Analogs

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Popular Name: 2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-5-chloro-benzonitrile 2-[(4aS,7aR)-3,4a,5,6,7,7a-hexah…

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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)	3.13	7.97	-6.42	0	3	0	36	262.74	1	↓ MOL2 SDF SMILES Flexibase

52860187

Analogs

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Popular Name: 2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-5-chloro-benzamidine 2-[(4aS,7aS)-3,4a,5,6,7,7a-hexah…

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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	5	-33.15	4	4	1	64	280.779	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.76	5.96	-4.21	3	4	0	62	279.771	2	↓ MOL2 SDF SMILES Flexibase

52860699

Analogs

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Popular Name: 2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-5-chloro-N'-hydroxy-benzamidi 2-[(4aS,7aS)-3,4a,5,6,7,7a-hexah…

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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)	1.69	3.64	-5.85	3	5	0	71	295.77	2	↓ MOL2 SDF SMILES Flexibase

52860700

Analogs

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Popular Name: 2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-5-chloro-N'-hydroxy-benzamidi 2-[(4aS,7aR)-3,4a,5,6,7,7a-hexah…

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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)	1.69	4.07	-6.11	3	5	0	71	295.77	2	↓ MOL2 SDF SMILES Flexibase

52905940

Analogs

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Popular Name: 2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-chloro-benzamidine 2-[(4aS,7aS)-3,4a,5,6,7,7a-hexah…

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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)	1.74	4.55	-29.7	4	4	1	64	280.779	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.74	4.48	-4.94	3	4	0	62	279.771	2	↓ MOL2 SDF SMILES Flexibase

52905942

Analogs

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Popular Name: 2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-chloro-N'-hydroxy-benzamidi 2-[(4aS,7aS)-3,4a,5,6,7,7a-hexah…

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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)	1.66	3.39	-7.25	3	5	0	71	295.77	2	↓ MOL2 SDF SMILES Flexibase

52905943

Analogs

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Popular Name: 2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-chloro-N'-hydroxy-benzamidi 2-[(4aS,7aR)-3,4a,5,6,7,7a-hexah…

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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)	1.66	3.75	-6.42	3	5	0	71	295.77	2	↓ MOL2 SDF SMILES Flexibase

52907370

Analogs

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Popular Name: 2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-chloro-benzenecarbothioamid 2-[(4aS,7aS)-3,4a,5,6,7,7a-hexah…

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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)	3.15	6.43	-11.49	2	3	0	38	296.823	2	↓ MOL2 SDF SMILES Flexibase

52907371

Analogs

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Popular Name: 2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-chloro-benzenecarbothioamid 2-[(4aS,7aR)-3,4a,5,6,7,7a-hexah…

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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)	3.15	6.76	-10.61	2	3	0	38	296.823	2	↓ MOL2 SDF SMILES Flexibase

52908951

Analogs

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Popular Name: 2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-chloro-benzonitrile 2-[(4aS,7aS)-3,4a,5,6,7,7a-hexah…

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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)	3.10	7.46	-8.53	0	3	0	36	262.74	1	↓ MOL2 SDF SMILES Flexibase

52908953

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-chloro-benzonitrile 2-[(4aS,7aR)-3,4a,5,6,7,7a-hexah…

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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)	3.10	7.87	-8.8	0	3	0	36	262.74	1	↓ MOL2 SDF SMILES Flexibase

62787007

Analogs

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Popular Name: [2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-chloro-phenyl]methanamine [2-[(4aS,7aS)-3,4a,5,6,7,7a-hexa…

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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	5.36	-48.71	3	3	1	40	267.78	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.56	4.95	-2.75	2	3	0	38	266.772	2	↓ MOL2 SDF SMILES Flexibase

62787008

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-chloro-phenyl]methanamine [2-[(4aS,7aR)-3,4a,5,6,7,7a-hexa…

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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	5.77	-49.29	3	3	1	40	267.78	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.56	5.39	-2.51	2	3	0	38	266.772	2	↓ MOL2 SDF SMILES Flexibase

62787605

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-chloro-benzoic 2-[(4aS,7aS)-3,4a,5,6,7,7a-hexah…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.46	8.16	-49.31	0	4	-1	53	280.731	2	↓ MOL2 SDF SMILES Flexibase

62787606

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-chloro-benzoic 2-[(4aS,7aR)-3,4a,5,6,7,7a-hexah…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.46	8.21	-46.67	0	4	-1	53	280.731	2	↓ MOL2 SDF SMILES Flexibase

62788410

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-chloro-benzenecarbothioamid 2-[(4aS,7aS)-3,4a,5,6,7,7a-hexah…

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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)	3.17	6.38	-10.26	2	3	0	38	296.823	2	↓ MOL2 SDF SMILES Flexibase

62788411

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-chloro-benzenecarbothioamid 2-[(4aS,7aR)-3,4a,5,6,7,7a-hexah…

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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)	3.17	6.72	-9.87	2	3	0	38	296.823	2	↓ MOL2 SDF SMILES Flexibase

62788950

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-chloro-benzamidine 2-[(4aS,7aS)-3,4a,5,6,7,7a-hexah…

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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	5.01	-35.32	4	4	1	64	280.779	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.76	5.94	-4.82	3	4	0	62	279.771	2	↓ MOL2 SDF SMILES Flexibase

62789513

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-chloro-N'-hydroxy-benzamidi 2-[(4aS,7aS)-3,4a,5,6,7,7a-hexah…

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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)	1.69	3.62	-5.41	3	5	0	71	295.77	2	↓ MOL2 SDF SMILES Flexibase

62789514

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-chloro-N'-hydroxy-benzamidi 2-[(4aS,7aR)-3,4a,5,6,7,7a-hexah…

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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)	1.69	4.03	-5.28	3	5	0	71	295.77	2	↓ MOL2 SDF SMILES Flexibase

62790062

Analogs

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Popular Name: 2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-chloro-benzonitrile 2-[(4aS,7aS)-3,4a,5,6,7,7a-hexah…

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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)	3.13	7.57	-5.81	0	3	0	36	262.74	1	↓ MOL2 SDF SMILES Flexibase

62790063

Analogs

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Popular Name: 2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-chloro-benzonitrile 2-[(4aS,7aR)-3,4a,5,6,7,7a-hexah…

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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)	3.13	7.99	-5.79	0	3	0	36	262.74	1	↓ MOL2 SDF SMILES Flexibase

62793123

Analogs

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Popular Name: [4-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-chloro-phenyl]methanamine [4-[(4aS,7aS)-3,4a,5,6,7,7a-hexa…

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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	5.21	-49.26	3	3	1	40	267.78	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.56	4.8	-3.3	2	3	0	38	266.772	2	↓ MOL2 SDF SMILES Flexibase

62793124

Analogs

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Popular Name: [4-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-chloro-phenyl]methanamine [4-[(4aS,7aR)-3,4a,5,6,7,7a-hexa…

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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	5.6	-48.86	3	3	1	40	267.78	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.56	5.2	-3.16	2	3	0	38	266.772	2	↓ MOL2 SDF SMILES Flexibase

62793814

Analogs

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Popular Name: 4-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-chloro-benzonitrile 4-[(4aS,7aS)-3,4a,5,6,7,7a-hexah…

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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)	3.13	7.57	-5.41	0	3	0	36	262.74	1	↓ MOL2 SDF SMILES Flexibase

62793815

Analogs

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Popular Name: 4-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-chloro-benzonitrile 4-[(4aS,7aR)-3,4a,5,6,7,7a-hexah…

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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)	3.13	7.97	-5.38	0	3	0	36	262.74	1	↓ MOL2 SDF SMILES Flexibase

62794262

Analogs

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Popular Name: 4-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-chloro-benzamidine 4-[(4aS,7aS)-3,4a,5,6,7,7a-hexah…

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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	5.06	-36.67	4	4	1	64	280.779	2	↓ MOL2 SDF SMILES Flexibase

62794668

Analogs

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Popular Name: 4-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-chloro-N'-hydroxy-benzamidi 4-[(4aS,7aS)-3,4a,5,6,7,7a-hexah…

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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)	1.69	3.85	-7.78	3	5	0	71	295.77	2	↓ MOL2 SDF SMILES Flexibase

62794669

Analogs

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Popular Name: 4-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-chloro-N'-hydroxy-benzamidi 4-[(4aS,7aR)-3,4a,5,6,7,7a-hexah…

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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)	1.69	4.25	-7.97	3	5	0	71	295.77	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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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 = 1409 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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<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": "1409"        

    });
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