ZINC 12

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)	0.69	5.67	-45.46	3	3	1	62	302.419	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.69	5.84	-8.9	2	3	0	60	301.411	2	↓ MOL2 SDF SMILES Flexibase

61702589

Analogs

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Popular Name: (8S,9S)-8-(benzenesulfonyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-amine (8S,9S)-8-(benzenesulfonyl)-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)	0.69	5.85	-42.34	3	3	1	62	302.419	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.69	5.56	-9.7	2	3	0	60	301.411	2	↓ MOL2 SDF SMILES Flexibase

61702590

Analogs

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Popular Name: (8R,9R)-8-(benzenesulfonyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-amine (8R,9R)-8-(benzenesulfonyl)-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)	0.69	5.81	-42.28	3	3	1	62	302.419	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.69	5.53	-10.42	2	3	0	60	301.411	2	↓ MOL2 SDF SMILES Flexibase

61702591

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9R)-8-(benzenesulfonyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-amine (8S,9R)-8-(benzenesulfonyl)-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)	0.69	5.67	-45.34	3	3	1	62	302.419	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.69	5.8	-8.87	2	3	0	60	301.411	2	↓ MOL2 SDF SMILES Flexibase

9707302

Analogs

9707303
9707298
9707299
9707300
9707301

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.34	0.98	-15.84	1	8	0	99	469.563	7	↓ MOL2 SDF SMILES Flexibase

9707303

Analogs

9707298
9707299
9707300
9707301
9707302

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.34	1.04	-15.9	1	8	0	99	469.563	7	↓ MOL2 SDF SMILES Flexibase

61702997

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R,9S)-8-(benzenesulfonyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-ol (8R,9S)-8-(benzenesulfonyl)-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)	2.39	5.19	-10.7	1	3	0	54	302.395	2	↓ MOL2 SDF SMILES Flexibase

61702998

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9S)-8-(benzenesulfonyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-ol (8S,9S)-8-(benzenesulfonyl)-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)	2.39	5.86	-12.34	1	3	0	54	302.395	2	↓ MOL2 SDF SMILES Flexibase

61702999

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R,9R)-8-(benzenesulfonyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-ol (8R,9R)-8-(benzenesulfonyl)-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)	2.39	5.7	-12.48	1	3	0	54	302.395	2	↓ MOL2 SDF SMILES Flexibase

61703000

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9R)-8-(benzenesulfonyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-ol (8S,9R)-8-(benzenesulfonyl)-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)	2.39	5.2	-10.67	1	3	0	54	302.395	2	↓ MOL2 SDF SMILES Flexibase

10497369

Analogs

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Popular Name: (1,3-dimethyl-2,6-dioxo-pyrimidin-4-yl)methyl (1,3-dimethyl-2,6-dioxo-pyrimidi…

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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	0.73	-15.1	0	7	0	83	393.443	4	↓ MOL2 SDF SMILES Flexibase

10498043

Analogs

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Popular Name: (4,6-dimethoxypyrimidin-2-yl)carbamoylmethyl (4,6-dimethoxypyrimidin-2-yl)car…

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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	-2.02	-12.17	1	8	0	99	391.449	7	↓ MOL2 SDF SMILES Flexibase

10498044

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1,3-dimethyl-2,6-dioxo-pyrimidin-4-yl)methyl (1,3-dimethyl-2,6-dioxo-pyrimidi…

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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)	2.70	0.9	-11.46	0	6	0	70	348.424	4	↓ MOL2 SDF SMILES Flexibase

29145207

Analogs

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Popular Name: (3-isopropyl-1,2,4-oxadiazol-5-yl)methyl (3-isopropyl-1,2,4-oxadiazol-5-y…

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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)	4.31	9.61	-10.7	0	7	0	83	398.438	6	↓ MOL2 SDF SMILES Flexibase

40236033

Analogs

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Popular Name: (R)-(5-bromo-2-thienyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine (R)-(5-bromo-2-thienyl)-(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)	5.31	7.97	-3.17	2	1	0	26	342.327	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.31	8.31	-43.32	3	1	1	28	343.335	2	↓ MOL2 SDF SMILES Flexibase

40236034

Analogs

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Popular Name: (S)-(5-bromo-2-thienyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine (S)-(5-bromo-2-thienyl)-(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)	5.31	7.97	-3.32	2	1	0	26	342.327	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.31	8.31	-43.46	3	1	1	28	343.335	2	↓ MOL2 SDF SMILES Flexibase

62030411

Analogs

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Popular Name: (5R,6S)-N6-(3-methoxypropyl)-N5,N6-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5,6-diamine (5R,6S)-N6-(3-methoxypropyl)-N5,…

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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)	2.73	8.22	-39.08	2	3	1	26	277.432	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.73	6.06	-3.17	1	3	0	24	276.424	6	↓ MOL2 SDF SMILES Flexibase

62030412

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6S)-N6-(3-methoxypropyl)-N5,N6-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5,6-diamine (5S,6S)-N6-(3-methoxypropyl)-N5,…

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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)	2.73	7.47	-33.63	2	3	1	26	277.432	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.73	5.21	-2.99	1	3	0	24	276.424	6	↓ MOL2 SDF SMILES Flexibase

62030413

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,6R)-N6-(3-methoxypropyl)-N5,N6-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5,6-diamine (5R,6R)-N6-(3-methoxypropyl)-N5,…

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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)	2.73	7.3	-36.65	2	3	1	26	277.432	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.73	5.89	-3.09	1	3	0	24	276.424	6	↓ MOL2 SDF SMILES Flexibase

62030414

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6R)-N6-(3-methoxypropyl)-N5,N6-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5,6-diamine (5S,6R)-N6-(3-methoxypropyl)-N5,…

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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)	2.73	8.3	-33.95	2	3	1	26	277.432	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.73	5.5	-2.78	1	3	0	24	276.424	6	↓ MOL2 SDF SMILES Flexibase

62030684

Analogs

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Popular Name: (8R,9S)-N8-(3-methoxypropyl)-N8-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-8,9-diamine (8R,9S)-N8-(3-methoxypropyl)-N8-…

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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)	0.48	6.63	-38.16	3	3	1	40	263.405	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.48	4.46	-3.28	2	3	0	38	262.397	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.48	6.56	-121.83	4	3	2	41	264.413	5	↓ MOL2 SDF SMILES Flexibase

62030686

Analogs

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Popular Name: (8S,9S)-N8-(3-methoxypropyl)-N8-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-8,9-diamine (8S,9S)-N8-(3-methoxypropyl)-N8-…

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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)	0.48	6.28	-35.56	3	3	1	40	263.405	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.48	4.52	-3.29	2	3	0	38	262.397	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.48	6.51	-127.24	4	3	2	41	264.413	5	↓ MOL2 SDF SMILES Flexibase

62031170

Analogs

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Popular Name: (5R,6S)-N5-ethyl-N6-(3-methoxypropyl)-N6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5,6-diamine (5R,6S)-N5-ethyl-N6-(3-methoxypr…

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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	9.09	-39.48	2	3	1	26	291.459	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.11	8	-32.03	2	3	1	29	291.459	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.11	6.92	-2.89	1	3	0	24	290.451	7	↓ MOL2 SDF SMILES Flexibase

62031171

Analogs

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Popular Name: (5S,6S)-N5-ethyl-N6-(3-methoxypropyl)-N6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5,6-diamine (5S,6S)-N5-ethyl-N6-(3-methoxypr…

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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	8.32	-33.75	2	3	1	26	291.459	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.11	6.07	-2.67	1	3	0	24	290.451	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.11	7.21	-33.25	2	3	1	29	291.459	7	↓ MOL2 SDF SMILES Flexibase

62031172

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,6R)-N5-ethyl-N6-(3-methoxypropyl)-N6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5,6-diamine (5R,6R)-N5-ethyl-N6-(3-methoxypr…

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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	8.16	-36.18	2	3	1	26	291.459	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.11	7.22	-33.18	2	3	1	29	291.459	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.11	6.96	-2.76	1	3	0	24	290.451	7	↓ MOL2 SDF SMILES Flexibase

62031174

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6R)-N5-ethyl-N6-(3-methoxypropyl)-N6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5,6-diamine (5S,6R)-N5-ethyl-N6-(3-methoxypr…

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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	9.16	-34.32	2	3	1	26	291.459	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.11	6.67	-32.5	2	3	1	29	291.459	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.11	6.36	-2.62	1	3	0	24	290.451	7	↓ MOL2 SDF SMILES Flexibase

62034366

Analogs

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Popular Name: (8R,9S)-8-[3-methoxypropyl(methyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-ol (8R,9S)-8-[3-methoxypropyl(methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.18	6.1	-36.79	2	3	1	34	264.389	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.18	4.03	-3.77	1	3	0	33	263.381	5	↓ MOL2 SDF SMILES Flexibase

62034367

Analogs

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Popular Name: (8S,9S)-8-[3-methoxypropyl(methyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-ol (8S,9S)-8-[3-methoxypropyl(methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.18	5.98	-34.75	2	3	1	34	264.389	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.18	3.94	-4.85	1	3	0	33	263.381	5	↓ MOL2 SDF SMILES Flexibase

35368419

Analogs

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Popular Name: (2,5-dimethylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (2,5-dimethylphenyl)-(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)	5.80	11.46	-6.86	0	1	0	17	284.424	2	↓ MOL2 SDF SMILES Flexibase

35368475

Analogs

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Popular Name: (2,5-difluorophenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (2,5-difluorophenyl)-(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)	5.23	9.92	-7.77	0	1	0	17	292.35	2	↓ MOL2 SDF SMILES Flexibase

35368506

Analogs

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Popular Name: 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl-(2,4,6-trimethylphenyl)methanone 5,6,7,8-tetrahydro-4H-cyclohepta…

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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)	6.17	12.06	-6.96	0	1	0	17	298.451	2	↓ MOL2 SDF SMILES Flexibase

35368551

Analogs

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Popular Name: (4-fluorophenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (4-fluorophenyl)-(5,6,7,8-tetrah…

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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	9.83	-5.56	0	1	0	17	274.36	2	↓ MOL2 SDF SMILES Flexibase

35368563

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2,4-difluorophenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (2,4-difluorophenyl)-(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)	5.23	9.92	-7.93	0	1	0	17	292.35	2	↓ MOL2 SDF SMILES Flexibase

35368647

Analogs

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Popular Name: (2,4-dimethylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (2,4-dimethylphenyl)-(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)	5.80	11.46	-6.68	0	1	0	17	284.424	2	↓ MOL2 SDF SMILES Flexibase

35368687

Analogs

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Popular Name: (4-propylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (4-propylphenyl)-(5,6,7,8-tetrah…

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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)	6.28	11.99	-6.64	0	1	0	17	298.451	4	↓ MOL2 SDF SMILES Flexibase

35368754

Analogs

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Popular Name: (4-iodophenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (4-iodophenyl)-(5,6,7,8-tetrahyd…

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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)	6.06	10.87	-5.08	0	1	0	17	382.266	2	↓ MOL2 SDF SMILES Flexibase

35368768

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3,4-difluorophenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (3,4-difluorophenyl)-(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)	5.23	9.89	-4.92	0	1	0	17	292.35	2	↓ MOL2 SDF SMILES Flexibase

35368782

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: phenyl(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone phenyl(5,6,7,8-tetrahydro-4H-cyc…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.97	9.76	-7.35	0	1	0	17	256.37	2	↓ MOL2 SDF SMILES Flexibase

35368790

Analogs

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Popular Name: (4-chlorophenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (4-chlorophenyl)-(5,6,7,8-tetrah…

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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)	5.65	10.28	-5.36	0	1	0	17	290.815	2	↓ MOL2 SDF SMILES Flexibase

35368801

Analogs

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Popular Name: (4-bromophenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (4-bromophenyl)-(5,6,7,8-tetrahy…

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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)	5.78	10.39	-5.23	0	1	0	17	335.266	2	↓ MOL2 SDF SMILES Flexibase

35368812

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-ethylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (4-ethylphenyl)-(5,6,7,8-tetrahy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.89	11.21	-6.73	0	1	0	17	284.424	3	↓ MOL2 SDF SMILES Flexibase

35368826

Analogs

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Popular Name: (4-ethoxyphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (4-ethoxyphenyl)-(5,6,7,8-tetrah…

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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)	5.41	10.1	-6.78	0	2	0	26	300.423	4	↓ MOL2 SDF SMILES Flexibase

35368839

Analogs

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Popular Name: (4-methoxyphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (4-methoxyphenyl)-(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)	5.03	9.16	-7.06	0	2	0	26	286.396	3	↓ MOL2 SDF SMILES Flexibase

35368860

Analogs

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Popular Name: 2,3-dihydrobenzofuran-5-yl(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone 2,3-dihydrobenzofuran-5-yl(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)	5.00	9.62	-7.72	0	2	0	26	298.407	2	↓ MOL2 SDF SMILES Flexibase

35368876

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl-(2,4,6-trifluorophenyl)methanone 5,6,7,8-tetrahydro-4H-cyclohepta…

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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)	5.32	10.4	-6.58	0	1	0	17	310.34	2	↓ MOL2 SDF SMILES Flexibase

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