ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

50906164

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-(4-propyl-1-piperidyl)methanone [(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-…

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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)	4.63	8.23	-37.32	2	3	1	37	279.448	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.63	7.14	-8.48	1	3	0	32	278.44	3	↓ MOL2 SDF SMILES Flexibase

50906165

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-(4-propyl-1-piperidyl)methanone [(2R,3aS,7aS)-2,3,3a,4,5,6,7,7a-…

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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)	4.63	8.14	-33.65	2	3	1	37	279.448	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.63	7.01	-6.16	1	3	0	32	278.44	3	↓ MOL2 SDF SMILES Flexibase

50906168

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-(4-propyl-1-piperidyl)methanone [(2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-…

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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)	4.63	8.03	-36.48	2	3	1	37	279.448	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.63	6.92	-8.83	1	3	0	32	278.44	3	↓ MOL2 SDF SMILES Flexibase

50906169

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-(4-propyl-1-piperidyl)methanone [(2R,3aR,7aS)-2,3,3a,4,5,6,7,7a-…

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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)	4.63	8.04	-35.6	2	3	1	37	279.448	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.63	6.83	-6.65	1	3	0	32	278.44	3	↓ MOL2 SDF SMILES Flexibase

35624072

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[(3S)-3-hydroxy-1-piperidyl]methanone [(2R,3aS,7aR)-2,3,3a,4,5,6,7,7a-…

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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)	1.99	2.73	-40.26	3	4	1	57	253.366	1	↓ MOL2 SDF SMILES Flexibase

35624074

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[(3S)-3-hydroxy-1-piperidyl]methanone [(2R,3aS,7aS)-2,3,3a,4,5,6,7,7a-…

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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)	1.99	2.82	-37.26	3	4	1	57	253.366	1	↓ MOL2 SDF SMILES Flexibase

35624076

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[(3S)-3-hydroxy-1-piperidyl]methanone [(2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-…

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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)	1.99	2.96	-41.32	3	4	1	57	253.366	1	↓ MOL2 SDF SMILES Flexibase

35624077

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[(3S)-3-hydroxy-1-piperidyl]methanone [(2R,3aR,7aS)-2,3,3a,4,5,6,7,7a-…

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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)	1.99	2.74	-39.68	3	4	1	57	253.366	1	↓ MOL2 SDF SMILES Flexibase

19432708

Analogs

37821159
37821160
37821161
37821162
37822515

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-(1-piperidyl)methanone [(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-…

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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)	3.14	6.33	-38.29	2	3	1	37	237.367	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.14	5.22	-9.02	1	3	0	32	236.359	1	↓ MOL2 SDF SMILES Flexibase

19432710

Analogs

37821159
37821160
37821161
37821162
37822515

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-(1-piperidyl)methanone [(2R,3aS,7aS)-2,3,3a,4,5,6,7,7a-…

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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)	3.14	6.2	-40.27	2	3	1	37	237.367	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.14	5.01	-6.52	1	3	0	32	236.359	1	↓ MOL2 SDF SMILES Flexibase

19432712

Analogs

37821159
37821160
37821161
37821162
37822515

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-(1-piperidyl)methanone [(2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-…

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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)	3.14	6.12	-37.68	2	3	1	37	237.367	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.14	4.92	-9.37	1	3	0	32	236.359	1	↓ MOL2 SDF SMILES Flexibase

19432714

Analogs

37821159
37821160
37821161
37821162
37822515

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-(1-piperidyl)methanone [(2R,3aR,7aS)-2,3,3a,4,5,6,7,7a-…

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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)	3.14	6.1	-37.25	2	3	1	37	237.367	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.14	4.83	-6.56	1	3	0	32	236.359	1	↓ MOL2 SDF SMILES Flexibase

19437018

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]piperidine-4-carboxamide 1-[(2R,3aS,7aS)-2,3,3a,4,5,6,7,7…

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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)	1.74	2.78	-53.48	4	5	1	80	280.392	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.74	1.51	-21.42	3	5	0	75	279.384	2	↓ MOL2 SDF SMILES Flexibase

19437022

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]piperidine-4-carboxamide 1-[(2R,3aR,7aS)-2,3,3a,4,5,6,7,7…

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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)	1.74	2.73	-49.17	4	5	1	80	280.392	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.74	1.57	-21.04	3	5	0	75	279.384	2	↓ MOL2 SDF SMILES Flexibase

36135456

Analogs

53127174
53127175
53127177
53127178
53127353

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[(2R)-2-(hydroxymethyl)-1-piperidyl]methano [(2R,3aS,7aR)-2,3,3a,4,5,6,7,7a-…

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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)	2.50	4.81	-36.64	3	4	1	57	267.393	2	↓ MOL2 SDF SMILES Flexibase

36135458

Analogs

53127174
53127175
53127177
53127178
53127353

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[(2R)-2-(hydroxymethyl)-1-piperidyl]methano [(2R,3aS,7aS)-2,3,3a,4,5,6,7,7a-…

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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)	2.50	4.85	-33.91	3	4	1	57	267.393	2	↓ MOL2 SDF SMILES Flexibase

36135459

Analogs

53127174
53127175
53127177
53127178
53127353

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[(2R)-2-(hydroxymethyl)-1-piperidyl]methano [(2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-…

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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)	2.50	5.03	-37.36	3	4	1	57	267.393	2	↓ MOL2 SDF SMILES Flexibase

36135461

Analogs

53127174
53127175
53127177
53127178
53127353

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[(2R)-2-(hydroxymethyl)-1-piperidyl]methano [(2R,3aR,7aS)-2,3,3a,4,5,6,7,7a-…

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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)	2.50	4.79	-36.14	3	4	1	57	267.393	2	↓ MOL2 SDF SMILES Flexibase

36136379

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]-N-methyl-piperidine-4-carboxamide 1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7…

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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)	2.12	4.37	-43.46	3	5	1	66	294.419	2	↓ MOL2 SDF SMILES Flexibase

36136380

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]-N-methyl-piperidine-4-carboxamide 1-[(2R,3aS,7aS)-2,3,3a,4,5,6,7,7…

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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)	2.12	4.3	-39.8	3	5	1	66	294.419	2	↓ MOL2 SDF SMILES Flexibase

36136382

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]-N-methyl-piperidine-4-carboxamide 1-[(2S,3aR,7aS)-2,3,3a,4,5,6,7,7…

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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)	2.12	4.22	-42.09	3	5	1	66	294.419	2	↓ MOL2 SDF SMILES Flexibase

36136384

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]-N-methyl-piperidine-4-carboxamide 1-[(2R,3aR,7aS)-2,3,3a,4,5,6,7,7…

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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)	2.12	4.25	-46.07	3	5	1	66	294.419	2	↓ MOL2 SDF SMILES Flexibase

37083370

Analogs

37826080
37826081
37826082
37826083
36135343

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[(2R)-2-ethyl-1-piperidyl]methanone [(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-…

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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)	4.01	7.4	-36.48	2	3	1	37	265.421	2	↓ MOL2 SDF SMILES Flexibase

37083371

Analogs

36135343
36135347

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[(2S)-2-ethyl-1-piperidyl]methanone [(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-…

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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)	4.01	7.43	-36.24	2	3	1	37	265.421	2	↓ MOL2 SDF SMILES Flexibase

37083372

Analogs

36135343
36135347

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[(2R)-2-ethyl-1-piperidyl]methanone [(2R,3aS,7aS)-2,3,3a,4,5,6,7,7a-…

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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)	4.01	7.33	-32.94	2	3	1	37	265.421	2	↓ MOL2 SDF SMILES Flexibase

37083373

Analogs

36135343
36135347

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[(2S)-2-ethyl-1-piperidyl]methanone [(2R,3aS,7aS)-2,3,3a,4,5,6,7,7a-…

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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)	4.01	7.41	-33.05	2	3	1	37	265.421	2	↓ MOL2 SDF SMILES Flexibase

62843034

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]-4-methyl-piperidine-4-carboxylic 1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7…

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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)	2.50	7.02	-66.95	2	5	0	77	294.395	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	5.93	-50.66	1	5	-1	72	293.387	2	↓ MOL2 SDF SMILES Flexibase

62843035

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]-4-methyl-piperidine-4-carboxylic 1-[(2R,3aS,7aS)-2,3,3a,4,5,6,7,7…

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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)	2.50	6.99	-62.64	2	5	0	77	294.395	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	5.76	-47.03	1	5	-1	72	293.387	2	↓ MOL2 SDF SMILES Flexibase

62843036

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]-4-methyl-piperidine-4-carboxylic 1-[(2S,3aR,7aS)-2,3,3a,4,5,6,7,7…

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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)	2.50	6.83	-68.83	2	5	0	77	294.395	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	5.73	-51.17	1	5	-1	72	293.387	2	↓ MOL2 SDF SMILES Flexibase

62843037

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]-4-methyl-piperidine-4-carboxylic 1-[(2R,3aR,7aS)-2,3,3a,4,5,6,7,7…

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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)	2.50	6.84	-65.64	2	5	0	77	294.395	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	5.63	-49.03	1	5	-1	72	293.387	2	↓ MOL2 SDF SMILES Flexibase

62870365

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]-3-methyl-piperidine-3-carboxy (3S)-1-[(2S,3aS,7aS)-2,3,3a,4,5,…

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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)	2.50	7.45	-74.7	2	5	0	77	294.395	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	6.36	-56.85	1	5	-1	72	293.387	2	↓ MOL2 SDF SMILES Flexibase

62870366

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]-3-methyl-piperidine-3-carboxy (3R)-1-[(2S,3aS,7aS)-2,3,3a,4,5,…

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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)	2.50	7.44	-74.35	2	5	0	77	294.395	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	6.35	-56.87	1	5	-1	72	293.387	2	↓ MOL2 SDF SMILES Flexibase

62870367

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(2R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]-3-methyl-piperidine-3-carboxy (3S)-1-[(2R,3aS,7aS)-2,3,3a,4,5,…

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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)	2.50	7.37	-67.89	2	5	0	77	294.395	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	6.24	-52.12	1	5	-1	72	293.387	2	↓ MOL2 SDF SMILES Flexibase

62870368

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(2R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]-3-methyl-piperidine-3-carboxy (3R)-1-[(2R,3aS,7aS)-2,3,3a,4,5,…

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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)	2.50	7.42	-50.49	2	5	0	77	294.395	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	6.18	-52.35	1	5	-1	72	293.387	2	↓ MOL2 SDF SMILES Flexibase

62957883

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-(4-ethyl-4-methyl-1-piperidyl)methanone [(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-…

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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	7.58	-37.35	2	3	1	37	279.448	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.13	6.49	-8.26	1	3	0	32	278.44	2	↓ MOL2 SDF SMILES Flexibase

62957884

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-(4-ethyl-4-methyl-1-piperidyl)methanone [(2R,3aS,7aS)-2,3,3a,4,5,6,7,7a-…

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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	7.49	-33.64	2	3	1	37	279.448	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.13	6.36	-5.92	1	3	0	32	278.44	2	↓ MOL2 SDF SMILES Flexibase

62957885

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-(4-ethyl-4-methyl-1-piperidyl)methanone [(2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-…

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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	7.38	-36.43	2	3	1	37	279.448	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.13	6.28	-8.59	1	3	0	32	278.44	2	↓ MOL2 SDF SMILES Flexibase

62957886

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-(4-ethyl-4-methyl-1-piperidyl)methanone [(2R,3aR,7aS)-2,3,3a,4,5,6,7,7a-…

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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	7.44	-36.27	2	3	1	37	279.448	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.13	6.17	-6.35	1	3	0	32	278.44	2	↓ MOL2 SDF SMILES Flexibase

62958105

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-(4,4-diethyl-1-piperidyl)methanone [(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-…

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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)	4.47	8.07	-37.56	2	3	1	37	293.475	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.47	6.97	-8.14	1	3	0	32	292.467	3	↓ MOL2 SDF SMILES Flexibase

62958106

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-(4,4-diethyl-1-piperidyl)methanone [(2R,3aS,7aS)-2,3,3a,4,5,6,7,7a-…

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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)	4.47	8.01	-33.99	2	3	1	37	293.475	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.47	6.79	-5.72	1	3	0	32	292.467	3	↓ MOL2 SDF SMILES Flexibase

62958107

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-(4,4-diethyl-1-piperidyl)methanone [(2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-…

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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)	4.47	7.88	-36.7	2	3	1	37	293.475	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.47	6.76	-8.36	1	3	0	32	292.467	3	↓ MOL2 SDF SMILES Flexibase

62958108

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-(4,4-diethyl-1-piperidyl)methanone [(2R,3aR,7aS)-2,3,3a,4,5,6,7,7a-…

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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)	4.47	7.91	-36.26	2	3	1	37	293.475	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.47	6.64	-6.22	1	3	0	32	292.467	3	↓ MOL2 SDF SMILES Flexibase

37815206

Analogs

34651126
19426927
34651125
34651127

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R)-1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]-3-piperidyl]acetamide N-[(3R)-1-[(2S,3aS,7aS)-2,3,3a,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)	1.77	4.55	-45.17	3	5	1	66	294.419	2	↓ MOL2 SDF SMILES Flexibase

37815207

Analogs

34651126
19426927
34651125
34651127

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]-3-piperidyl]acetamide N-[(3S)-1-[(2S,3aS,7aS)-2,3,3a,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)	1.77	4.52	-46.3	3	5	1	66	294.419	2	↓ MOL2 SDF SMILES Flexibase

37815208

Analogs

34651126
19426927
34651125
34651127

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R)-1-[(2R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]-3-piperidyl]acetamide N-[(3R)-1-[(2R,3aS,7aS)-2,3,3a,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)	1.77	4.52	-41.37	3	5	1	66	294.419	2	↓ MOL2 SDF SMILES Flexibase

37815209

Analogs

34651126
19426927
34651125
34651127

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-1-[(2R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]-3-piperidyl]acetamide N-[(3S)-1-[(2R,3aS,7aS)-2,3,3a,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)	1.77	4.46	-41.95	3	5	1	66	294.419	2	↓ MOL2 SDF SMILES Flexibase

37821159

Analogs

19432712
19432710

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-[(2R,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]-4-piperidyl]acetamide 2-[1-[(2R,3aS,7aR)-2,3,3a,4,5,6,…

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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)	2.19	3.46	-44.97	4	5	1	80	294.419	3	↓ MOL2 SDF SMILES Flexibase

37821160

Analogs

19432712
19432710

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-[(2R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]-4-piperidyl]acetamide 2-[1-[(2R,3aS,7aS)-2,3,3a,4,5,6,…

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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)	2.19	3.55	-41.79	4	5	1	80	294.419	3	↓ MOL2 SDF SMILES Flexibase

37821161

Analogs

19432712
19432710

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-[(2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]-4-piperidyl]acetamide 2-[1-[(2R,3aR,7aR)-2,3,3a,4,5,6,…

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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)	2.19	3.69	-46.04	4	5	1	80	294.419	3	↓ MOL2 SDF SMILES Flexibase

37821162

Analogs

19432712
19432710

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-[(2R,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]-4-piperidyl]acetamide 2-[1-[(2R,3aR,7aS)-2,3,3a,4,5,6,…

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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)	2.19	3.47	-43.73	4	5	1	80	294.419	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 16639
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 = 16639 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=16639&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "16639"        

    });
</script>

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Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations