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ZINC Item

Suppliers, Protomers, & Similar Substances

17969935

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aR,6aR)-3-(4-methoxyphenyl)-5-(o-tolyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4,6-d (3S,3aR,6aR)-3-(4-methoxyphenyl)…

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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)	4.49	11.69	-10.54	0	6	0	59	414.461	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.49	11.64	-11.63	0	6	0	59	414.461	4	↓ MOL2 SDF SMILES Flexibase

17969974

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aS,6aR)-5-(3,4-dichlorophenyl)-3-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxaz (3R,3aS,6aR)-5-(3,4-dichlorophen…

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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)	5.27	13.17	-12.66	0	8	0	96	484.295	4	↓ MOL2 SDF SMILES Flexibase

17970287

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aR,6aR)-3-(5-bromo-2-methoxy-phenyl)-5-(3-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d (3R,3aR,6aR)-3-(5-bromo-2-methox…

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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)	5.48	12.07	-7.58	0	6	0	59	513.775	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	5.48	13.1	-12.25	0	6	0	59	513.775	4	↓ MOL2 SDF SMILES Flexibase

17970384

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aR,6aR)-5-benzyl-3-(o-tolyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4,6-dione (3S,3aR,6aR)-5-benzyl-3-(o-tolyl…

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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)	4.13	12.83	-8.84	0	5	0	50	398.462	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.13	12.58	-7.72	0	5	0	50	398.462	4	↓ MOL2 SDF SMILES Flexibase

17970547

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aR,6aR)-5-(3-chloro-2-methyl-phenyl)-3-(2-methyl-1H-indol-3-yl)-2-phenyl-3a,6a-dihydro-3H-pyrro (3R,3aR,6aR)-5-(3-chloro-2-methy…

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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)	5.43	13.61	-9.86	1	6	0	66	471.944	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	5.43	13.18	-13.76	1	6	0	66	471.944	3	↓ MOL2 SDF SMILES Flexibase

17970764

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aR,6aR)-5-(4-chlorophenyl)-3-(2,4-dimethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxa (3R,3aR,6aR)-5-(4-chlorophenyl)-…

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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)	5.53	13.2	-10.44	0	5	0	50	432.907	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	5.53	13.16	-5.02	0	5	0	50	432.907	3	↓ MOL2 SDF SMILES Flexibase

17970945

Analogs

13750934
9108992

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aR,6aR)-3-(4-ethylphenyl)-5-(1-naphthyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4,6- (3S,3aR,6aR)-3-(4-ethylphenyl)-5…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.10	15.71	-14.17	0	5	0	50	448.522	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	6.10	15.71	-11	0	5	0	50	448.522	4	↓ MOL2 SDF SMILES Flexibase

17971334

Analogs

9232665

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aR,6aR)-3-(4,5-dimethoxy-2-nitro-phenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole- (3S,3aR,6aR)-3-(4,5-dimethoxy-2-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.56	11.53	-9.7	0	10	0	114	475.457	6	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.56	12.1	-14.22	0	10	0	114	475.457	6	↓ MOL2 SDF SMILES Flexibase

17971867

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aR,6aR)-5-(3,4-dimethylphenyl)-2,3-bis(4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazol (3S,3aR,6aR)-5-(3,4-dimethylphen…

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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)	4.97	11.07	-12.49	0	7	0	68	458.514	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.97	11	-10.26	0	7	0	68	458.514	5	↓ MOL2 SDF SMILES Flexibase

17971952

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aR,6aR)-5-(4-chlorophenyl)-3-(4-dimethylaminophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]is (3S,3aR,6aR)-5-(4-chlorophenyl)-…

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.81	12.56	-11.43	0	6	53	447.922	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.81	12.39	-7.57	0	6	53	447.922	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.81	13.14	-24.64	1	6	54	448.93	4	↓ MOL2 SDF SMILES Flexibase

17990966

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aR,6aR)-5-(o-tolyl)-2-phenyl-3-(2,3,4-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazol (3R,3aR,6aR)-5-(o-tolyl)-2-pheny…

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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)	4.26	12.71	-14.69	0	8	0	78	474.513	6	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.26	11.46	-12	0	8	0	78	474.513	6	↓ MOL2 SDF SMILES Flexibase

17991010

Analogs

9216482

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aR,6aR)-3-(3-ethoxy-4-propoxy-phenyl)-5-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4 (3S,3aR,6aR)-3-(3-ethoxy-4-propo…

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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)	4.99	12.75	-15.02	0	8	0	78	502.567	9	↓ MOL2 SDF SMILES Flexibase

17991135

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aR,6aR)-5-(4-acetylphenyl)-3-(3-ethoxy-4-propoxy-phenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4- (3S,3aR,6aR)-5-(4-acetylphenyl)-…

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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)	4.83	13.84	-17.61	0	8	0	85	514.578	9	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.83	13.69	-13.69	0	8	0	85	514.578	9	↓ MOL2 SDF SMILES Flexibase

17991173

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aR,6aR)-5-(3,4-dichlorophenyl)-2-phenyl-3-(p-tolyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4, (3S,3aR,6aR)-5-(3,4-dichlorophen…

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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)	5.76	13.27	-10.4	0	5	0	50	453.325	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	5.76	13.09	-7.4	0	5	0	50	453.325	3	↓ MOL2 SDF SMILES Flexibase

17991378

Analogs

4166114

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aR,6aS)-2-(4-chlorophenyl)-5-isopropyl-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4,6-di (3R,3aR,6aS)-2-(4-chlorophenyl)-…

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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)	3.68	10.02	-9.02	0	5	0	50	370.836	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.68	9.91	-6.76	0	5	0	50	370.836	3	↓ MOL2 SDF SMILES Flexibase

17991389

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3S,3aR,6aR)-3-(3-bromo-4-methoxy-phenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxa 4-[(3S,3aR,6aR)-3-(3-bromo-4-met…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.58	11.99	-15.93	0	7	0	83	504.34	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.58	11.81	-12.93	0	7	0	83	504.34	4	↓ MOL2 SDF SMILES Flexibase

17991480

Analogs

33580430
33687692
33687693
6570706
6570708

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aS,6aR)-5-(1-naphthyl)-2-phenyl-3-(3-pyridyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4,6-dion (3R,3aS,6aR)-5-(1-naphthyl)-2-ph…

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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)	3.95	12.51	-12.64	0	6	0	63	421.456	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.95	12.98	-45.59	1	6	1	64	422.464	3	↓ MOL2 SDF SMILES Flexibase

17991868

Analogs

8741697

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aS,6aR)-5-(4-methoxyphenyl)-2-(o-tolyl)-3-(2-thienyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole- (3R,3aS,6aR)-5-(4-methoxyphenyl)…

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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)	4.39	10.85	-9.24	0	6	0	59	420.49	4	↓ MOL2 SDF SMILES Flexibase

17991941

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aR,6aR)-3-(3-bromo-4-methoxy-phenyl)-5-(2-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d (3R,3aR,6aR)-3-(3-bromo-4-methox…

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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)	4.94	11.77	-12.8	0	6	0	59	497.32	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.94	11.15	-17.62	0	6	0	59	497.32	4	↓ MOL2 SDF SMILES Flexibase

17992266

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aR,6aR)-5-(4-chlorophenyl)-2,3-bis(4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4, (3S,3aR,6aR)-5-(4-chlorophenyl)-…

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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)	4.82	10.73	-12.91	0	7	0	68	464.905	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.82	10.55	-9.54	0	7	0	68	464.905	5	↓ MOL2 SDF SMILES Flexibase

17992475

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3R,3aS,6aR)-5-(1-naphthyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazol-3-yl]benzo 4-[(3R,3aS,6aR)-5-(1-naphthyl)-4…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.94	13.96	-14.43	0	6	0	74	445.478	3	↓ MOL2 SDF SMILES Flexibase

17992586

Analogs

33732745
33903926
33903927
33919653
33919654

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aR,6aR)-5-(3-chloro-4-methyl-phenyl)-2,3-bis(4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d]is (3S,3aR,6aR)-5-(3-chloro-4-methy…

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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)	5.20	10.95	-12.27	0	7	0	68	478.932	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	5.20	10.88	-9.54	0	7	0	68	478.932	5	↓ MOL2 SDF SMILES Flexibase

17992690

Analogs

5066827
5278575

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aR,6aR)-2-phenyl-3,5-bis(p-tolyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4,6-dione (3R,3aR,6aR)-2-phenyl-3,5-bis(p-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.93	12.9	-6.45	0	5	0	50	398.462	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.93	12.82	-12.11	0	5	0	50	398.462	3	↓ MOL2 SDF SMILES Flexibase

17992839

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aR,6aR)-3-(3-ethoxy-4-propoxy-phenyl)-2-phenyl-5-(p-tolyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxa (3S,3aR,6aR)-3-(3-ethoxy-4-propo…

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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)	5.38	13.97	-10.49	0	7	0	68	486.568	8	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	5.38	14.13	-14.48	0	7	0	68	486.568	8	↓ MOL2 SDF SMILES Flexibase

17992846

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aS,6aR)-5-(4-fluorophenyl)-3-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole- (3R,3aS,6aR)-5-(4-fluorophenyl)-…

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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)	4.15	12.27	-12.17	0	8	0	96	433.395	4	↓ MOL2 SDF SMILES Flexibase

17992901

Analogs

9185582

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aS,6aR)-3-[5-(2-nitrophenyl)-2-furyl]-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4,6 (3R,3aS,6aR)-3-[5-(2-nitrophenyl…

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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)	5.12	14.68	-18.47	0	9	0	109	481.464	5	↓ MOL2 SDF SMILES Flexibase

17993122

Analogs

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Popular Name: (3R,3aS,6aR)-5-(2-chlorophenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole- (3R,3aS,6aR)-5-(2-chlorophenyl)-…

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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)	4.57	12.94	-12.02	0	8	0	96	449.85	4	↓ MOL2 SDF SMILES Flexibase

17993867

Analogs

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Popular Name: (3S,3aR,6aR)-3-(4-butoxy-3-methoxy-phenyl)-5-(o-tolyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxa (3S,3aR,6aR)-3-(4-butoxy-3-metho…

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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)	5.51	14.34	-12.15	0	7	0	68	486.568	8	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	5.51	14.41	-14.62	0	7	0	68	486.568	8	↓ MOL2 SDF SMILES Flexibase

17994034

Analogs

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Popular Name: (3S,3aR,6aR)-5-(4-chlorophenyl)-3-(4-hydroxy-3-methoxy-phenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4 (3S,3aR,6aR)-5-(4-chlorophenyl)-…

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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)	4.05	9.1	-9.72	1	7	0	79	450.878	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.05	9.27	-14.05	1	7	0	79	450.878	4	↓ MOL2 SDF SMILES Flexibase

17994268

Analogs

9075423
9185011

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aS,6aR)-5-(4-fluorophenyl)-3-(1-naphthyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4,6 (3R,3aS,6aR)-5-(4-fluorophenyl)-…

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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)	5.35	13.62	-7.4	0	5	0	50	438.458	3	↓ MOL2 SDF SMILES Flexibase

17994417

Analogs

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Popular Name: (3S,3aR,6aR)-3-(4-butoxy-3-ethoxy-phenyl)-5-(o-tolyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxaz (3S,3aR,6aR)-3-(4-butoxy-3-ethox…

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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)	5.89	15.33	-14.42	0	7	0	68	500.595	9	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	5.89	15.26	-12.04	0	7	0	68	500.595	9	↓ MOL2 SDF SMILES Flexibase

17994447

Analogs

8741699

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aS,6aR)-5-(3-methoxyphenyl)-2-(o-tolyl)-3-(2-thienyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole- (3R,3aS,6aR)-5-(3-methoxyphenyl)…

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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)	4.36	10.86	-11.26	0	6	0	59	420.49	4	↓ MOL2 SDF SMILES Flexibase

17994755

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aR,6aR)-3-(3-methoxyphenyl)-5-(m-tolyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4,6-d (3S,3aR,6aR)-3-(3-methoxyphenyl)…

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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)	4.49	11.16	-8.57	0	6	0	59	414.461	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.49	11.23	-12.84	0	6	0	59	414.461	4	↓ MOL2 SDF SMILES Flexibase

17994954

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aR,6aR)-3-(3-bromo-4-methoxy-phenyl)-5-(m-tolyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxaz (3S,3aR,6aR)-3-(3-bromo-4-methox…

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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)	5.25	11.89	-12.96	0	6	0	59	493.357	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	5.25	11.82	-9.12	0	6	0	59	493.357	4	↓ MOL2 SDF SMILES Flexibase

17994962

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aR,6aR)-5-(2-chlorophenyl)-3-(3-ethoxy-4-propoxy-phenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4- (3R,3aR,6aR)-5-(2-chlorophenyl)-…

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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)	5.56	14.03	-14.88	0	7	0	68	506.986	8	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	5.56	14.32	-11.21	0	7	0	68	506.986	8	↓ MOL2 SDF SMILES Flexibase

17995029

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aR,6aR)-5-benzyl-3-(3,4-difluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4,6-d (3S,3aR,6aR)-5-benzyl-3-(3,4-dif…

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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)	3.99	11.93	-8.93	0	5	0	50	420.415	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.99	11.95	-9.83	0	5	0	50	420.415	4	↓ MOL2 SDF SMILES Flexibase

17995160

Analogs

8741684

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R,3aS,6aR)-3-(2-furyl)-2-(o-tolyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazol-5-yl]-4,5, 2-[(3R,3aS,6aR)-3-(2-furyl)-2-(o…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.33	12.9	-14.71	0	7	0	87	459.527	3	↓ MOL2 SDF SMILES Flexibase

17995255

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aR,6aR)-5-(3,4-dichlorophenyl)-3-(2-hydroxy-3-methoxy-phenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo (3R,3aR,6aR)-5-(3,4-dichlorophen…

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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)	4.86	10	-7.58	1	7	0	79	485.323	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.86	10.97	-11.6	1	7	0	79	485.323	4	↓ MOL2 SDF SMILES Flexibase

17995565

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aR,6aR)-3-(5-bromo-2-methoxy-phenyl)-5-(2-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d (3R,3aR,6aR)-3-(5-bromo-2-methox…

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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)	4.94	11.83	-10.73	0	6	0	59	497.32	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.94	12.48	-13.71	0	6	0	59	497.32	4	↓ MOL2 SDF SMILES Flexibase

17995801

Analogs

5092015

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aR,6aR)-5-(2,4-dimethylphenyl)-2-phenyl-3-(p-tolyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4, (3R,3aR,6aR)-5-(2,4-dimethylphen…

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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)	5.30	13.87	-12.49	0	5	0	50	412.489	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	5.30	14.07	-8.09	0	5	0	50	412.489	3	↓ MOL2 SDF SMILES Flexibase

17995818

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aR,6aR)-2-(4-chlorophenyl)-3-(4-dimethylaminophenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]is (3R,3aR,6aR)-2-(4-chlorophenyl)-…

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.81	12.49	-6.88	0	6	53	447.922	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.81	13.24	-33.27	1	6	54	448.93	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.81	13.16	-22.29	1	6	54	448.93	4	↓ MOL2 SDF SMILES Flexibase

17995977

Analogs

9209543

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aR,6aR)-5-(1-naphthyl)-2-(3-nitrophenyl)-3-(p-tolyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4 (3S,3aR,6aR)-5-(1-naphthyl)-2-(3…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.57	15.65	-19.98	0	8	0	96	479.492	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	5.57	15.65	-17.06	0	8	0	96	479.492	4	↓ MOL2 SDF SMILES Flexibase

17996003

Analogs

4171814

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aR,6aS)-5-(3-methoxyphenyl)-2-phenyl-3-(2-thienyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4,6 (3R,3aR,6aS)-5-(3-methoxyphenyl)…

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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)	3.96	9.6	-10.8	0	6	0	59	406.463	4	↓ MOL2 SDF SMILES Flexibase

17996054

Analogs

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Popular Name: (3R,3aR,6aR)-5-benzyl-3-(2-hydroxy-3-methoxy-phenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazo (3R,3aR,6aR)-5-benzyl-3-(2-hydro…

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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)	3.28	10.57	-9.75	1	7	0	79	430.46	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.28	9.66	-8.51	1	7	0	79	430.46	5	↓ MOL2 SDF SMILES Flexibase

17996093

Analogs

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Popular Name: (3R,3aR,6aR)-3-(4-butoxy-3-ethoxy-phenyl)-5-(2-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d (3R,3aR,6aR)-3-(4-butoxy-3-ethox…

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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)	5.61	13.89	-17.08	0	7	0	68	504.558	9	↓ MOL2 SDF SMILES Flexibase

36107557

Analogs

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Popular Name: (3R,3aR,6aS)-3-cyclohexyl-5-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]i (3R,3aR,6aS)-3-cyclohexyl-5-[2-(…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.48	12.21	-13.63	0	7	0	68	464.562	7	↓ MOL2 SDF SMILES Flexibase

36107558

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.49	12.7	-15.11	0	7	0	76	454.548	5	↓ MOL2 SDF SMILES Flexibase

36108845

Analogs

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Popular Name: (3S,3aR,6aR)-2-(4-methoxyphenyl)-5-(4-nitrophenyl)-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole (3S,3aR,6aR)-2-(4-methoxyphenyl)…

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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)	4.05	11.58	-8.84	0	9	0	105	445.431	5	↓ MOL2 SDF SMILES Flexibase

11996568

Analogs

9082952

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.04	12.72	-16.42	0	7	0	76	480.879	5	↓ MOL2 SDF SMILES Flexibase

12017246

Analogs

18211755
36083055
8741564

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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)	4.58	13.06	-13.78	0	7	0	76	442.471	6	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.58	12.82	-9.15	0	7	0	76	442.471	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 39901
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 = 39901 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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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', {
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