ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

53336226

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-6-[[(2S)-tetrahydrofuran-2-yl]methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one (6R)-6-[[(2S)-tetrahydrofuran-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)	3.26	9.89	-7.41	0	2	0	26	244.334	2	↓ MOL2 SDF SMILES Flexibase

53336228

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-6-[[(2S)-tetrahydrofuran-2-yl]methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one (6S)-6-[[(2S)-tetrahydrofuran-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)	3.26	8.31	-6.52	0	2	0	26	244.334	2	↓ MOL2 SDF SMILES Flexibase

53336231

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-6-[[(2R)-tetrahydrofuran-2-yl]methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one (6R)-6-[[(2R)-tetrahydrofuran-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)	3.26	8.29	-6.37	0	2	0	26	244.334	2	↓ MOL2 SDF SMILES Flexibase

53336236

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-6-[[(2R)-tetrahydrofuran-2-yl]methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one (6S)-6-[[(2R)-tetrahydrofuran-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)	3.26	9.86	-7.86	0	2	0	26	244.334	2	↓ MOL2 SDF SMILES Flexibase

19726981

Analogs

19726985
19726987
5699705

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-5,6,7,8-tetrahydrobenzo[7]annulen-9-one 2-methyl-5,6,7,8-tetrahydrobenzo…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.17	7.34	-5.95	0	1	0	17	174.243	0	↓ MOL2 SDF SMILES Flexibase

19726982

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-Chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-one 3-Chloro-6,7,8,9-tetrahydro-5H-b…

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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)	3.40	7.2	-5.88	0	1	0	17	194.661	0	↓ MOL2 SDF SMILES Flexibase

19726983

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-Bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-one 3-Bromo-6,7,8,9-tetrahydro-5H-be…

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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	7.31	-5.81	0	1	0	17	239.112	0	↓ MOL2 SDF SMILES Flexibase

19726984

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-Methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-one 3-Methoxy-6,7,8,9-tetrahydro-5H-…

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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)	2.78	5.99	-7.64	0	2	0	26	190.242	1	↓ MOL2 SDF SMILES Flexibase

19726985

Analogs

19726987
19726981
5699705

Draw Identity 99% 90% 80% 70%

Popular Name: 2,4-dimethyl-5,6,7,8-tetrahydrobenzo[7]annulen-9-one 2,4-dimethyl-5,6,7,8-tetrahydrob…

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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)	3.55	7.76	-7.05	0	1	0	17	188.27	0	↓ MOL2 SDF SMILES Flexibase

19726986

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-dimethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one 1,3-dimethoxy-6,7,8,9-tetrahydro…

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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)	2.76	5.42	-7.81	0	3	0	36	220.268	2	↓ MOL2 SDF SMILES Flexibase

19726987

Analogs

19726981
19726985
5699705

Draw Identity 99% 90% 80% 70%

Popular Name: 1,4-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one 1,4-dimethyl-6,7,8,9-tetrahydrob…

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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)	3.55	7.77	-6.47	0	1	0	17	188.27	0	↓ MOL2 SDF SMILES Flexibase

19726988

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,4-dimethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one 1,4-dimethoxy-6,7,8,9-tetrahydro…

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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)	2.76	5.44	-9.15	0	3	0	36	220.268	2	↓ MOL2 SDF SMILES Flexibase

19726989

Analogs

5086722

Draw Identity 99% 90% 80% 70%

Popular Name: 2,3-dimethoxy-5,6,7,8-tetrahydrobenzo[7]annulen-9-one 2,3-dimethoxy-5,6,7,8-tetrahydro…

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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)	2.37	5.94	-8.93	0	3	0	36	220.268	2	↓ MOL2 SDF SMILES Flexibase

19726990

Analogs

5318275

Draw Identity 99% 90% 80% 70%

Popular Name: 2,3,6,7,8,9-hexahydrocyclohepta[g][1,4]benzodioxin-10-one 2,3,6,7,8,9-hexahydrocyclohepta[…

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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)	2.23	5.82	-8.42	0	3	0	36	218.252	0	↓ MOL2 SDF SMILES Flexibase

19726991

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-ethyl-5,6,7,8-tetrahydrobenzo[7]annulen-9-one 2-ethyl-5,6,7,8-tetrahydrobenzo[…

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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)	3.64	8.11	-5.69	0	1	0	17	188.27	1	↓ MOL2 SDF SMILES Flexibase

19726992

Analogs

19726993

Draw Identity 99% 90% 80% 70%

Popular Name: 2-isopropyl-5,6,7,8-tetrahydrobenzo[7]annulen-9-one 2-isopropyl-5,6,7,8-tetrahydrobe…

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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)	4.24	8.61	-5.69	0	1	0	17	202.297	1	↓ MOL2 SDF SMILES Flexibase

19726993

Analogs

19726992

Draw Identity 99% 90% 80% 70%

Popular Name: 2-tert-butyl-5,6,7,8-tetrahydrobenzo[7]annulen-9-one 2-tert-butyl-5,6,7,8-tetrahydrob…

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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)	4.43	9.01	-5.61	0	1	0	17	216.324	1	↓ MOL2 SDF SMILES Flexibase

19726994

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methoxy-1-methyl-5,6,7,8-tetrahydrobenzo[7]annulen-9-one 4-methoxy-1-methyl-5,6,7,8-tetra…

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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)	3.16	6.72	-6.58	0	2	0	26	204.269	1	↓ MOL2 SDF SMILES Flexibase

19727179

Analogs

19727180
19727187
19727188
19727191
19727192

Draw Identity 99% 90% 80% 70%

Popular Name: (8R)-8-bromo-2-methyl-5,6,7,8-tetrahydrobenzo[7]annulen-9-one (8R)-8-bromo-2-methyl-5,6,7,8-te…

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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)	3.39	7.95	-6.13	0	1	0	17	253.139	0	↓ MOL2 SDF SMILES Flexibase

19727180

Analogs

19727187
19727188
19727191
19727192
19727179

Draw Identity 99% 90% 80% 70%

Popular Name: (8S)-8-bromo-2-methyl-5,6,7,8-tetrahydrobenzo[7]annulen-9-one (8S)-8-bromo-2-methyl-5,6,7,8-te…

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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)	3.39	7.94	-6.13	0	1	0	17	253.139	0	↓ MOL2 SDF SMILES Flexibase

19727181

Analogs

19727182

Draw Identity 99% 90% 80% 70%

Popular Name: (8R)-8-bromo-2-fluoro-5,6,7,8-tetrahydrobenzo[7]annulen-9-one (8R)-8-bromo-2-fluoro-5,6,7,8-te…

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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)	3.11	7.34	-7.08	0	1	0	17	257.102	0	↓ MOL2 SDF SMILES Flexibase

19727182

Analogs

19727181

Draw Identity 99% 90% 80% 70%

Popular Name: (8S)-8-bromo-2-fluoro-5,6,7,8-tetrahydrobenzo[7]annulen-9-one (8S)-8-bromo-2-fluoro-5,6,7,8-te…

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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)	3.11	7.34	-7.1	0	1	0	17	257.102	0	↓ MOL2 SDF SMILES Flexibase

19727183

Analogs

19727184

Draw Identity 99% 90% 80% 70%

Popular Name: (8R)-8-bromo-2-chloro-5,6,7,8-tetrahydrobenzo[7]annulen-9-one (8R)-8-bromo-2-chloro-5,6,7,8-te…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.62	7.81	-6.46	0	1	0	17	273.557	0	↓ MOL2 SDF SMILES Flexibase

19727184

Analogs

19727183

Draw Identity 99% 90% 80% 70%

Popular Name: (8S)-8-bromo-2-chloro-5,6,7,8-tetrahydrobenzo[7]annulen-9-one (8S)-8-bromo-2-chloro-5,6,7,8-te…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.62	7.8	-6.44	0	1	0	17	273.557	0	↓ MOL2 SDF SMILES Flexibase

19727185

Analogs

19727186

Draw Identity 99% 90% 80% 70%

Popular Name: (8R)-8-bromo-2-methoxy-5,6,7,8-tetrahydrobenzo[7]annulen-9-one (8R)-8-bromo-2-methoxy-5,6,7,8-t…

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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)	3.00	6.6	-8.01	0	2	0	26	269.138	1	↓ MOL2 SDF SMILES Flexibase

19727186

Analogs

19727185

Draw Identity 99% 90% 80% 70%

Popular Name: (8S)-8-bromo-2-methoxy-5,6,7,8-tetrahydrobenzo[7]annulen-9-one (8S)-8-bromo-2-methoxy-5,6,7,8-t…

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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)	3.00	6.6	-8	0	2	0	26	269.138	1	↓ MOL2 SDF SMILES Flexibase

19727187

Analogs

19727188
19727191
19727192
19727179
19727180

Draw Identity 99% 90% 80% 70%

Popular Name: (8R)-8-bromo-2,4-dimethyl-5,6,7,8-tetrahydrobenzo[7]annulen-9-one (8R)-8-bromo-2,4-dimethyl-5,6,7,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.77	8.35	-7.21	0	1	0	17	267.166	0	↓ MOL2 SDF SMILES Flexibase

19727188

Analogs

19727191
19727192
19727179
19727180
19727187

Draw Identity 99% 90% 80% 70%

Popular Name: (8S)-8-bromo-2,4-dimethyl-5,6,7,8-tetrahydrobenzo[7]annulen-9-one (8S)-8-bromo-2,4-dimethyl-5,6,7,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.77	8.34	-7.19	0	1	0	17	267.166	0	↓ MOL2 SDF SMILES Flexibase

19727189

Analogs

19727190

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-6-bromo-1,3-dimethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one (6R)-6-bromo-1,3-dimethoxy-6,7,8…

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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)	2.98	6.02	-7.59	0	3	0	36	299.164	2	↓ MOL2 SDF SMILES Flexibase

19727190

Analogs

19727189

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-6-bromo-1,3-dimethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one (6S)-6-bromo-1,3-dimethoxy-6,7,8…

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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)	2.98	6.01	-7.68	0	3	0	36	299.164	2	↓ MOL2 SDF SMILES Flexibase

19727191

Analogs

19727192
19727179
19727180
19727187
19727188

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-6-bromo-1,4-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one (6S)-6-bromo-1,4-dimethyl-6,7,8,…

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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)	3.77	8.38	-6.62	0	1	0	17	267.166	0	↓ MOL2 SDF SMILES Flexibase

19727192

Analogs

19727179
19727180
19727187
19727188
19727191

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-6-bromo-1,4-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one (6R)-6-bromo-1,4-dimethyl-6,7,8,…

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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)	3.77	8.38	-6.61	0	1	0	17	267.166	0	↓ MOL2 SDF SMILES Flexibase

19727193

Analogs

19727194

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-6-bromo-1,4-dimethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one (6S)-6-bromo-1,4-dimethoxy-6,7,8…

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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)	2.98	6.07	-9.05	0	3	0	36	299.164	2	↓ MOL2 SDF SMILES Flexibase

19727194

Analogs

19727193

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-6-bromo-1,4-dimethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one (6R)-6-bromo-1,4-dimethoxy-6,7,8…

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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)	2.98	6.06	-9.05	0	3	0	36	299.164	2	↓ MOL2 SDF SMILES Flexibase

19727195

Analogs

19727196

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-9-bromo-2,3,6,7,8,9-hexahydrocyclohepta[g][1,4]benzodioxin-10-one (9R)-9-bromo-2,3,6,7,8,9-hexahyd…

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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)	2.45	6.43	-8.58	0	3	0	36	297.148	0	↓ MOL2 SDF SMILES Flexibase

19727196

Analogs

19727195

Draw Identity 99% 90% 80% 70%

Popular Name: (9S)-9-bromo-2,3,6,7,8,9-hexahydrocyclohepta[g][1,4]benzodioxin-10-one (9S)-9-bromo-2,3,6,7,8,9-hexahyd…

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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)	2.45	6.45	-8.62	0	3	0	36	297.148	0	↓ MOL2 SDF SMILES Flexibase

19727197

Analogs

19727198

Draw Identity 99% 90% 80% 70%

Popular Name: (8R)-8-bromo-2-ethyl-5,6,7,8-tetrahydrobenzo[7]annulen-9-one (8R)-8-bromo-2-ethyl-5,6,7,8-tet…

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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)	3.86	8.71	-5.94	0	1	0	17	267.166	1	↓ MOL2 SDF SMILES Flexibase

19727198

Analogs

19727197

Draw Identity 99% 90% 80% 70%

Popular Name: (8S)-8-bromo-2-ethyl-5,6,7,8-tetrahydrobenzo[7]annulen-9-one (8S)-8-bromo-2-ethyl-5,6,7,8-tet…

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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)	3.86	8.69	-5.96	0	1	0	17	267.166	1	↓ MOL2 SDF SMILES Flexibase

19727199

Analogs

19727200
19727201
19727202

Draw Identity 99% 90% 80% 70%

Popular Name: (8R)-8-bromo-2-isopropyl-5,6,7,8-tetrahydrobenzo[7]annulen-9-one (8R)-8-bromo-2-isopropyl-5,6,7,8…

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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)	4.45	9.21	-5.94	0	1	0	17	281.193	1	↓ MOL2 SDF SMILES Flexibase

19727200

Analogs

19727201
19727202
19727199

Draw Identity 99% 90% 80% 70%

Popular Name: (8S)-8-bromo-2-isopropyl-5,6,7,8-tetrahydrobenzo[7]annulen-9-one (8S)-8-bromo-2-isopropyl-5,6,7,8…

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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)	4.45	9.2	-5.89	0	1	0	17	281.193	1	↓ MOL2 SDF SMILES Flexibase

19727201

Analogs

19727202
19727199
19727200

Draw Identity 99% 90% 80% 70%

Popular Name: (8R)-8-bromo-2-tert-butyl-5,6,7,8-tetrahydrobenzo[7]annulen-9-one (8R)-8-bromo-2-tert-butyl-5,6,7,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.65	9.62	-5.86	0	1	0	17	295.22	1	↓ MOL2 SDF SMILES Flexibase

19727202

Analogs

19727199
19727200
19727201

Draw Identity 99% 90% 80% 70%

Popular Name: (8S)-8-bromo-2-tert-butyl-5,6,7,8-tetrahydrobenzo[7]annulen-9-one (8S)-8-bromo-2-tert-butyl-5,6,7,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.65	9.62	-5.84	0	1	0	17	295.22	1	↓ MOL2 SDF SMILES Flexibase

19727203

Analogs

19727204

Draw Identity 99% 90% 80% 70%

Popular Name: (8S)-8-bromo-4-methoxy-1-methyl-5,6,7,8-tetrahydrobenzo[7]annulen-9-one (8S)-8-bromo-4-methoxy-1-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)	3.37	7.34	-6.23	0	2	0	26	283.165	1	↓ MOL2 SDF SMILES Flexibase

19727204

Analogs

19727203

Draw Identity 99% 90% 80% 70%

Popular Name: (8R)-8-bromo-4-methoxy-1-methyl-5,6,7,8-tetrahydrobenzo[7]annulen-9-one (8R)-8-bromo-4-methoxy-1-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)	3.37	7.34	-6.21	0	2	0	26	283.165	1	↓ MOL2 SDF SMILES Flexibase

19865218

Analogs

19865223

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-N-benzyl-2-methoxy-9-methyl-5-oxo-7,8-dihydro-6H-benzo[7]annulene-9-carboxamide (9R)-N-benzyl-2-methoxy-9-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)	3.45	7.9	-9.93	1	4	0	55	337.419	4	↓ MOL2 SDF SMILES Flexibase

19865223

Analogs

19865218

Draw Identity 99% 90% 80% 70%

Popular Name: (9S)-N-benzyl-2-methoxy-9-methyl-5-oxo-7,8-dihydro-6H-benzo[7]annulene-9-carboxamide (9S)-N-benzyl-2-methoxy-9-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)	3.45	8.64	-12.25	1	4	0	55	337.419	4	↓ MOL2 SDF SMILES Flexibase

13413251

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: hydroxy-(hydroxymethyl)-isopropyl-dimethyl-BLAHone hydroxy-(hydroxymethyl)-isopropy…

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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)	2.72	4.96	-7.19	2	3	0	58	318.457	2	↓ MOL2 SDF SMILES Flexibase

13413254

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: hydroxy-(hydroxymethyl)-isopropyl-dimethyl-BLAHone hydroxy-(hydroxymethyl)-isopropy…

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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)	2.72	4.83	-9.04	2	3	0	58	318.457	2	↓ MOL2 SDF SMILES Flexibase

13413257

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: hydroxy-(hydroxymethyl)-isopropyl-dimethyl-BLAHone hydroxy-(hydroxymethyl)-isopropy…

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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)	2.72	5.13	-8.37	2	3	0	58	318.457	2	↓ MOL2 SDF SMILES Flexibase

13413260

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: hydroxy-(hydroxymethyl)-isopropyl-dimethyl-BLAHone hydroxy-(hydroxymethyl)-isopropy…

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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)	2.72	4.89	-7.67	2	3	0	58	318.457	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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SQL Query Was

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