ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

8981056

Analogs

8817853

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[3-cyano-5-hydroxy-4-(4-isopropylphenyl)-4,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(3-methoxyph 2-[[3-cyano-5-hydroxy-4-(4-isopr…

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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)	5.46	12.48	-26.55	1	6	0	92	487.625	7	↓ MOL2 SDF SMILES Flexibase

35624485

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(8aS,9R)-3,3,6,6-tetramethyl-1,8-dioxo-2,4,7,8a,9,10-hexahydroacridin-9-yl]-2-methoxy-phenoxy] 2-[4-[(8aS,9R)-3,3,6,6-tetrameth…

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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)	2.95	8.2	-27.86	2	7	0	108	452.551	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.12	8.25	-23.1	2	7	0	108	452.551	5	↓ MOL2 SDF SMILES Flexibase

35624489

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(8aR,9R)-3,3,6,6-tetramethyl-1,8-dioxo-2,4,7,8a,9,10-hexahydroacridin-9-yl]-2-methoxy-phenoxy] 2-[4-[(8aR,9R)-3,3,6,6-tetrameth…

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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)	2.95	8.12	-23.95	2	7	0	108	452.551	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.12	7.52	-21.86	2	7	0	108	452.551	5	↓ MOL2 SDF SMILES Flexibase

17970095

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8aR,9S,9aR)-3,3,6,6-tetramethyl-9-(3-phenoxyphenyl)-2,4,7,8a,9,9a-hexahydroacridine-1,8-dione (8aR,9S,9aR)-3,3,6,6-tetramethyl…

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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)	6.47	13.44	-11.37	0	4	0	56	441.571	3	↓ MOL2 SDF SMILES Flexibase

17993571

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,6aS)-6-(3,4-difluorophenyl)-9,9-dimethyl-6,6a,8,10-tetrahydro-5H-benzo[c][1,5]benzodiazepin-7-on (6S,6aS)-6-(3,4-difluorophenyl)-…

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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)	4.56	8.43	-7.13	1	3	0	41	354.4	1	↓ MOL2 SDF SMILES Flexibase

17993594

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9aS,10R)-10-(3-methoxyphenyl)-7,7-dimethyl-6,8,9a,10-tetrahydro-[1,3]benzodioxolo[6,5-b]quinolin-9- (9aS,10R)-10-(3-methoxyphenyl)-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)	4.32	8.68	-11.82	0	5	0	57	377.44	2	↓ MOL2 SDF SMILES Flexibase

17993597

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9aR,10R)-10-(3-methoxyphenyl)-7,7-dimethyl-6,8,9a,10-tetrahydro-[1,3]benzodioxolo[6,5-b]quinolin-9- (9aR,10R)-10-(3-methoxyphenyl)-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)	4.32	8.26	-10.15	0	5	0	57	377.44	2	↓ MOL2 SDF SMILES Flexibase

36108133

Analogs

37868038

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(2R)-2-[2-(3,4-diethoxyphenyl)acetyl]-5,5-dimethyl-3-oxo-cyclohexylidene]amino]acetic 2-[[(2R)-2-[2-(3,4-diethoxypheny…

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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)	1.06	9.04	-56.8	0	7	-1	105	402.467	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.64	8.14	-127.68	0	7	-2	111	401.459	8	↓ MOL2 SDF SMILES Flexibase

36108152

Analogs

4075154
4075155

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,4aR)-4-(1-ethyl-5-methyl-pyrazol-4-yl)-2-methyl-N-(5-methyl-2-pyridyl)-5-oxo-4a,6,7,8-tetrahydro (4R,4aR)-4-(1-ethyl-5-methyl-pyr…

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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)	2.43	9.55	-17.06	1	7	0	89	405.502	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.59	9.58	-15.82	1	7	0	89	405.502	4	↓ MOL2 SDF SMILES Flexibase

36117589

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(1S,6E)-4,4-dimethyl-2-oxo-6-propylimino-cyclohexyl]-4-oxo-butyl]isoindoline-1,3-dione 2-[4-[(1S,6E)-4,4-dimethyl-2-oxo…

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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	9.04	-22.77	0	6	0	86	396.487	7	↓ MOL2 SDF SMILES Flexibase

36117591

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(1R,6E)-4,4-dimethyl-2-oxo-6-propylimino-cyclohexyl]-4-oxo-butyl]isoindoline-1,3-dione 2-[4-[(1R,6E)-4,4-dimethyl-2-oxo…

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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	9.07	-13.23	0	6	0	86	396.487	7	↓ MOL2 SDF SMILES Flexibase

36117594

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(1R,2E)-2-isopropylimino-4,4-dimethyl-6-oxo-cyclohexyl]-4-oxo-butyl]isoindoline-1,3-dione 2-[4-[(1R,2E)-2-isopropylimino-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)	2.95	9.13	-13.19	0	6	0	86	396.487	6	↓ MOL2 SDF SMILES Flexibase

36117623

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(1R,2E)-4,4-dimethyl-2-methylimino-6-oxo-cyclohexyl]-4-oxo-butyl]isoindoline-1,3-dione 2-[4-[(1R,2E)-4,4-dimethyl-2-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)	2.27	8.24	-21.74	0	6	0	86	368.433	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.86	6.13	-51.53	0	6	-1	92	367.425	5	↓ MOL2 SDF SMILES Flexibase

36117625

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(1S,2E)-4,4-dimethyl-2-methylimino-6-oxo-cyclohexyl]-4-oxo-butyl]isoindoline-1,3-dione 2-[4-[(1S,2E)-4,4-dimethyl-2-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)	2.27	8.21	-21.96	0	6	0	86	368.433	5	↓ MOL2 SDF SMILES Flexibase

36117629

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(1R,2E)-2-allylimino-4,4-dimethyl-6-oxo-cyclohexyl]-4-oxo-butyl]isoindoline-1,3-dione 2-[4-[(1R,2E)-2-allylimino-4,4-d…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.92	9.68	-21.41	6	0	86	394.471	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.50	7.58	-51.9	6	-1	92	393.463	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.92	8.86	-13.11	6	0	86	394.471	7	↓ MOL2 SDF SMILES Flexibase

36117631

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(1S,2E)-2-allylimino-4,4-dimethyl-6-oxo-cyclohexyl]-4-oxo-butyl]isoindoline-1,3-dione 2-[4-[(1S,2E)-2-allylimino-4,4-d…

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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)	2.92	8.82	-23.2	0	6	0	86	394.471	7	↓ MOL2 SDF SMILES Flexibase

36117634

Analogs

12419733

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(1S,2E)-2-butylimino-4,4-dimethyl-6-oxo-cyclohexyl]-4-oxo-butyl]isoindoline-1,3-dione 2-[4-[(1S,2E)-2-butylimino-4,4-d…

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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)	3.71	9.82	-22.66	0	6	0	86	410.514	8	↓ MOL2 SDF SMILES Flexibase

36117636

Analogs

12419733

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(1R,2E)-2-butylimino-4,4-dimethyl-6-oxo-cyclohexyl]-4-oxo-butyl]isoindoline-1,3-dione 2-[4-[(1R,2E)-2-butylimino-4,4-d…

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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)	3.71	9.85	-13.18	0	6	0	86	410.514	8	↓ MOL2 SDF SMILES Flexibase

36117646

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(1S,2E)-2-[(1S)-1-(hydroxymethyl)propyl]imino-4,4-dimethyl-6-oxo-cyclohexyl]-4-oxo-butyl]isoin 2-[4-[(1S,2E)-2-[(1S)-1-(hydroxy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.51	7.33	-24.33	1	7	0	106	426.513	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.09	5.34	-53.74	1	7	-1	112	425.505	8	↓ MOL2 SDF SMILES Flexibase

36117648

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(1R,2E)-2-[(1S)-1-(hydroxymethyl)propyl]imino-4,4-dimethyl-6-oxo-cyclohexyl]-4-oxo-butyl]isoin 2-[4-[(1R,2E)-2-[(1S)-1-(hydroxy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.51	6.59	-15.45	1	7	0	106	426.513	8	↓ MOL2 SDF SMILES Flexibase

36117650

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(1S,2E)-2-[(1R)-1-(hydroxymethyl)propyl]imino-4,4-dimethyl-6-oxo-cyclohexyl]-4-oxo-butyl]isoin 2-[4-[(1S,2E)-2-[(1R)-1-(hydroxy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.51	7.41	-24.92	1	7	0	106	426.513	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.09	5.39	-51.14	1	7	-1	112	425.505	8	↓ MOL2 SDF SMILES Flexibase

36117651

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(1R,2E)-2-[(1R)-1-(hydroxymethyl)propyl]imino-4,4-dimethyl-6-oxo-cyclohexyl]-4-oxo-butyl]isoin 2-[4-[(1R,2E)-2-[(1R)-1-(hydroxy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.51	6.68	-15.45	1	7	0	106	426.513	8	↓ MOL2 SDF SMILES Flexibase

36117654

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(2S)-2-[4-(1,3-dioxoisoindolin-2-yl)butanoyl]-5,5-dimethyl-3-oxo-cyclohexylidene]amino]acetic 2-[[(2S)-2-[4-(1,3-dioxoisoindol…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.61	8.36	-35.86	0	8	0	126	411.434	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.61	9.37	-41.99	1	8	0	127	412.442	7	↓ MOL2 SDF SMILES Flexibase

36117659

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(1R,2E)-2-(2-hydroxyethylimino)-4,4-dimethyl-6-oxo-cyclohexyl]-4-oxo-butyl]isoindoline-1,3-dio 2-[4-[(1R,2E)-2-(2-hydroxyethyli…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.64	4.97	-16.03	1	7	0	106	398.459	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.22	3.73	-53.41	1	7	-1	112	397.451	7	↓ MOL2 SDF SMILES Flexibase

36117660

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(1S,2E)-2-(2-hydroxyethylimino)-4,4-dimethyl-6-oxo-cyclohexyl]-4-oxo-butyl]isoindoline-1,3-dio 2-[4-[(1S,2E)-2-(2-hydroxyethyli…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.64	4.94	-26.77	1	7	0	106	398.459	7	↓ MOL2 SDF SMILES Flexibase

36117729

Analogs

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Popular Name: (2S,3E)-3-[2-(1H-benzimidazol-2-yl)ethylimino]-2-benzoyl-5,5-dimethyl-cyclohexanone (2S,3E)-3-[2-(1H-benzimidazol-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)	3.90	10.29	-22.23	1	5	0	75	387.483	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.90	10.77	-41.17	2	5	1	76	388.491	5	↓ MOL2 SDF SMILES Flexibase

36117731

Analogs

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Popular Name: (2R,3E)-3-[2-(1H-benzimidazol-2-yl)ethylimino]-2-benzoyl-5,5-dimethyl-cyclohexanone (2R,3E)-3-[2-(1H-benzimidazol-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)	3.90	9.47	-11.3	1	5	0	75	387.483	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.90	9.93	-32.89	2	5	1	76	388.491	5	↓ MOL2 SDF SMILES Flexibase

36143663

Analogs

8973497

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Popular Name: 2-[(4aS)-3-cyano-7,7-dimethyl-5-oxo-spiro[6,8-dihydro-4aH-quinoline-4,1'-cyclohexane]-2-yl]sulfanyla 2-[(4aS)-3-cyano-7,7-dimethyl-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)	2.42	6.04	-21.55	2	5	0	96	359.495	3	↓ MOL2 SDF SMILES Flexibase

36158480

Analogs

36158484
36158502
4010075
4010077
4138252

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Popular Name: O3-isopropyl O3-isopropyl

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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)	3.38	11.87	-21.65	0	7	0	95	401.459	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.54	10.3	-9.94	0	7	0	95	401.459	6	↓ MOL2 SDF SMILES Flexibase

36158484

Analogs

36158502
4010075
4010077
4138252
4138255

Draw Identity 99% 90% 80% 70%

Popular Name: O3-isopropyl O3-isopropyl

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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)	3.38	12.03	-14	0	7	0	95	401.459	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.54	11.56	-18.41	0	7	0	95	401.459	6	↓ MOL2 SDF SMILES Flexibase

36158502

Analogs

4010075
4010077
4138252
4138255
36158480

Draw Identity 99% 90% 80% 70%

Popular Name: O3-isopropyl O3-isopropyl

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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)	3.38	11.9	-18.17	0	7	0	95	401.459	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.54	10.14	-9.27	0	7	0	95	401.459	6	↓ MOL2 SDF SMILES Flexibase

21548875

Analogs

35485647
37868212

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(5,5-dimethyl-3-oxo-2-pentanoyl-1-cyclohexenyl)amino]hexanoic 6-[(5,5-dimethyl-3-oxo-2-pentano…

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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)	3.26	10.36	-98.48	0	5	0	87	336.452	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.84	8.76	-103.46	0	5	-2	93	335.444	9	↓ MOL2 SDF SMILES Flexibase

12401289

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-N-[2,2,2-trifluoro-1-[2-(isobutylamino)-4,4-dimethyl-6-oxo-1-cyclohexenyl]-1-(trifluorometh 3-methyl-N-[2,2,2-trifluoro-1-[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)	5.14	4.37	-8.58	1	4	0	59	444.46	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.14	5.4	-38.3	2	4	1	60	445.468	8	↓ MOL2 SDF SMILES Flexibase

12402097

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[2-(cyclohexylamino)-4,4-dimethyl-6-oxo-1-cyclohexenyl]-4-oxo-butyl]isoindoline-1,3-dione 2-[4-[2-(cyclohexylamino)-4,4-di…

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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)	4.18	-0.8	-15.61	0	6	0	86	436.552	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.18	0.76	-38.09	1	6	1	87	437.56	6	↓ MOL2 SDF SMILES Flexibase

12402098

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[2-[4-(1,3-dioxoisoindolin-2-yl)butanoyl]-5,5-dimethyl-3-oxo-1-cyclohexenyl]amino]hexanoic 6-[[2-[4-(1,3-dioxoisoindolin-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)	3.07	-1.07	-64.59	0	8	-1	126	467.542	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.07	0.66	-73.45	1	8	0	127	468.55	11	↓ MOL2 SDF SMILES Flexibase

12402099

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-4,4-dimethyl-6-oxo-1-cyclohexenyl]-4-oxo-butyl]isoindoli 2-[4-[2-[2-(3,4-dimethoxyphenyl)…

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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)	3.72	-0.2	-20.15	0	8	0	104	518.61	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.72	1.53	-47.15	1	8	1	106	519.618	10	↓ MOL2 SDF SMILES Flexibase

12402100

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[4,4-dimethyl-6-oxo-2-(phenethylamino)-1-cyclohexenyl]-4-oxo-butyl]isoindoline-1,3-dione 2-[4-[4,4-dimethyl-6-oxo-2-(phen…

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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)	4.08	-0.54	-17.01	0	6	0	86	458.558	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.08	1.19	-41.06	1	6	1	87	459.566	8	↓ MOL2 SDF SMILES Flexibase

12402101

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[2-(benzylamino)-4,4-dimethyl-6-oxo-1-cyclohexenyl]-4-oxo-butyl]isoindoline-1,3-dione 2-[4-[2-(benzylamino)-4,4-dimeth…

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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)	3.67	12.14	-22.72	0	6	0	86	444.531	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.25	12.83	-58.68	0	6	-1	92	443.523	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.67	1.06	-41.68	1	6	1	87	445.539	7	↓ MOL2 SDF SMILES Flexibase

13282178

Analogs

5092335

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,6aS)-9,9-dimethyl-5-propanoyl-6-(3-pyridyl)-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (6R,6aS)-9,9-dimethyl-5-propanoy…

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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)	2.84	9.67	-18.06	0	5	0	63	375.472	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.84	9.95	-45.54	1	5	1	64	376.48	2	↓ MOL2 SDF SMILES Flexibase

13282179

Analogs

5092335

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,6aR)-9,9-dimethyl-5-propanoyl-6-(3-pyridyl)-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (6R,6aR)-9,9-dimethyl-5-propanoy…

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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)	2.84	8.85	-10.53	0	5	0	63	375.472	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.84	9.16	-37.27	1	5	1	64	376.48	2	↓ MOL2 SDF SMILES Flexibase

13282180

Analogs

5092335

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,6aS)-9,9-dimethyl-5-propanoyl-6-(3-pyridyl)-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (6S,6aS)-9,9-dimethyl-5-propanoy…

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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)	2.84	8.86	-10.52	0	5	0	63	375.472	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.84	9.16	-36.97	1	5	1	64	376.48	2	↓ MOL2 SDF SMILES Flexibase

13282181

Analogs

5092335

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,6aR)-9,9-dimethyl-5-propanoyl-6-(3-pyridyl)-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (6S,6aR)-9,9-dimethyl-5-propanoy…

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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)	2.84	9.68	-17.51	0	5	0	63	375.472	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.84	9.96	-44.86	1	5	1	64	376.48	2	↓ MOL2 SDF SMILES Flexibase

13544827

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-methoxyphenyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[5,4-b]quinoline-3,5-diol (4R)-4-(3-methoxyphenyl)-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)	3.53	6.6	-18.29	1	6	0	77	387.439	3	↓ MOL2 SDF SMILES Flexibase

13544829

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(3-methoxyphenyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[5,4-b]quinoline-3,5-diol (4S)-4-(3-methoxyphenyl)-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)	3.53	6.63	-18.97	1	6	0	77	387.439	3	↓ MOL2 SDF SMILES Flexibase

13545188

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(4R)-3,5-dihydroxy-2-phenyl-4,6,7,8-tetrahydropyrazolo[3,4-b]quinolin-4-yl]-2-methoxy-phenyl] [4-[(4R)-3,5-dihydroxy-2-phenyl-…

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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)	2.64	8.21	-21.96	1	8	0	103	445.475	5	↓ MOL2 SDF SMILES Flexibase

13545190

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(4S)-3,5-dihydroxy-2-phenyl-4,6,7,8-tetrahydropyrazolo[3,4-b]quinolin-4-yl]-2-methoxy-phenyl] [4-[(4S)-3,5-dihydroxy-2-phenyl-…

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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)	2.64	8.26	-22.93	1	8	0	103	445.475	5	↓ MOL2 SDF SMILES Flexibase

13684140

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N'-[(3,3-dimethyl-5-oxo-cyclohexylidene)amino]-1-sulfanyl-formamidine N-benzyl-N'-[(3,3-dimethyl-5-oxo…

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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)	2.60	8.77	-14.69	2	4	0	53	303.431	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.60	8.76	-13.09	2	4	0	53	303.431	5	↓ MOL2 SDF SMILES Flexibase

1783008

Analogs

9007695

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,6aS)-5-benzoyl-9,9-dimethyl-6-(3-propoxyphenyl)-6,6a,8,10-tetrahydrobenzo[c][1,5]benzodiazepin-7 (6R,6aS)-5-benzoyl-9,9-dimethyl-…

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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)	6.49	-0.7	-19.37	0	5	0	58	480.608	5	↓ MOL2 SDF SMILES Flexibase

1783414

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,6aS)-6-(2,4-dichlorophenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,6a,8,10-tetrahydrobenzo[c][ (6S,6aS)-6-(2,4-dichlorophenyl)-…

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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)	6.08	11.02	-9.48	0	4	0	50	483.317	2	↓ MOL2 SDF SMILES Flexibase

1784224

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,6aR,9R)-5-benzoyl-6-(3-fluorophenyl)-9-(p-tolyl)-6a,8,9,10-tetrahydro-6H-benzo[c][1,5]benzodiaze (6S,6aR,9R)-5-benzoyl-6-(3-fluor…

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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)	7.08	17.48	-18.11	0	4	0	50	502.589	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 1344
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 = 1344 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', {
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