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ZINC Item

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61701391

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-methyl-aniline 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-o…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.18	7.89	-2.86	2	2	0	29	244.382	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.18	8.11	-28.81	3	2	1	30	245.39	1	↓ MOL2 SDF SMILES Flexibase

61701392

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-methyl-aniline 5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-o…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.18	7.82	-3.06	2	2	0	29	244.382	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.18	8.47	-29.23	3	2	1	30	245.39	1	↓ MOL2 SDF SMILES Flexibase

52840683

Analogs

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Popular Name: 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-nitro-aniline 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-o…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.70	8.57	-4.58	2	5	0	75	275.352	2	↓ MOL2 SDF SMILES Flexibase

52840684

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-nitro-aniline 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-o…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.70	8.63	-4.53	2	5	0	75	275.352	2	↓ MOL2 SDF SMILES Flexibase

52856934

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-chloro-phenyl]methanamine [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-…

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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)	4.12	8.33	-45.5	3	2	1	31	279.835	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.12	7.91	-1.13	2	2	0	29	278.827	2	↓ MOL2 SDF SMILES Flexibase

52856936

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-chloro-phenyl]methanamine [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-…

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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)	4.12	8.48	-45.79	3	2	1	31	279.835	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.12	8.07	-1.36	2	2	0	29	278.827	2	↓ MOL2 SDF SMILES Flexibase

52858391

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-chloro-benzenecarbothioamide 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-o…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.73	9.46	-6.45	2	2	0	29	308.878	2	↓ MOL2 SDF SMILES Flexibase

52858392

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-chloro-benzenecarbothioamide 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-o…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.73	9.52	-6.65	2	2	0	29	308.878	2	↓ MOL2 SDF SMILES Flexibase

52860071

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-chloro-benzamidine 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-o…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.32	7.98	-32.01	4	3	1	55	292.834	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.32	8.99	-2.14	3	3	0	53	291.826	2	↓ MOL2 SDF SMILES Flexibase

52860572

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-chloro-N'-hydroxy-benzamidine 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-o…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.25	6.93	-4.89	3	4	0	62	307.825	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.25	6.58	-34.66	4	4	1	63	308.833	2	↓ MOL2 SDF SMILES Flexibase

52860573

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-chloro-N'-hydroxy-benzamidine 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-o…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.25	7	-5.25	3	4	0	62	307.825	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.25	6.95	-35.95	4	4	1	63	308.833	2	↓ MOL2 SDF SMILES Flexibase

52904509

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-6-chloro-N'-hydroxy-benzamidine 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-o…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.22	6.4	-5.47	3	4	0	62	307.825	2	↓ MOL2 SDF SMILES Flexibase

52904511

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-6-chloro-N'-hydroxy-benzamidine 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-o…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.22	6.46	-5.66	3	4	0	62	307.825	2	↓ MOL2 SDF SMILES Flexibase

52905145

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-6-chloro-benzamidine 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-o…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.29	7.55	-28.4	4	3	1	55	292.834	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.29	7.56	-4.11	3	3	0	53	291.826	2	↓ MOL2 SDF SMILES Flexibase

52905265

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-6-chloro-benzenecarbothioamide 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-o…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.71	9.42	-9.92	2	2	0	29	308.878	2	↓ MOL2 SDF SMILES Flexibase

52905267

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-6-chloro-benzenecarbothioamide 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-o…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.71	9.48	-9.99	2	2	0	29	308.878	2	↓ MOL2 SDF SMILES Flexibase

57936555

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-methyl-phenyl]methanamine [4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-…

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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)	3.89	8.61	-43.17	3	2	1	31	259.417	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.89	8.2	-1.45	2	2	0	29	258.409	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.89	8.27	-91.48	4	2	2	32	260.425	2	↓ MOL2 SDF SMILES Flexibase

57936557

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-methyl-phenyl]methanamine [4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-…

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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)	3.89	8.67	-43.44	3	2	1	31	259.417	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.89	8.27	-1.7	2	2	0	29	258.409	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.89	8.63	-91.9	4	2	2	32	260.425	2	↓ MOL2 SDF SMILES Flexibase

60117931

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-methyl-benzoic 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-o…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.27	10.43	-52.16	0	3	-1	43	272.368	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.27	10.67	-60.85	1	3	0	45	273.376	2	↓ MOL2 SDF SMILES Flexibase

60117934

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-methyl-benzoic 4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-o…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.27	10.37	-51.73	0	3	-1	43	272.368	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.27	11.03	-61.36	1	3	0	45	273.376	2	↓ MOL2 SDF SMILES Flexibase

69051515

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-chloro-benzoic 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-o…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.02	11.19	-48.74	0	3	-1	43	292.786	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.02	10.75	-34.17	1	3	0	45	293.794	2	↓ MOL2 SDF SMILES Flexibase

69051516

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-chloro-benzoic 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-o…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.02	11.26	-49.33	0	3	-1	43	292.786	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.02	11.09	-37.02	1	3	0	45	293.794	2	↓ MOL2 SDF SMILES Flexibase

62786858

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-chloro-phenyl]methanamine [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-…

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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)	4.12	8.38	-47.6	3	2	1	31	279.835	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.12	7.9	-1.33	2	2	0	29	278.827	2	↓ MOL2 SDF SMILES Flexibase

62786859

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-chloro-phenyl]methanamine [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-…

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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)	4.12	8.48	-48.31	3	2	1	31	279.835	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.12	8.04	-1.59	2	2	0	29	278.827	2	↓ MOL2 SDF SMILES Flexibase

62788124

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-chloro-benzenecarbothioamide 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-o…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.73	9.45	-7.57	2	2	0	29	308.878	2	↓ MOL2 SDF SMILES Flexibase

62788125

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-chloro-benzenecarbothioamide 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-o…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.73	9.52	-7.88	2	2	0	29	308.878	2	↓ MOL2 SDF SMILES Flexibase

62788834

Analogs

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Popular Name: 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-chloro-benzamidine 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-o…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.32	7.99	-33.96	4	3	1	55	292.834	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.32	8.98	-2.73	3	3	0	53	291.826	2	↓ MOL2 SDF SMILES Flexibase

62789386

Analogs

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Popular Name: 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-chloro-N'-hydroxy-benzamidine 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-o…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.25	6.97	-4.46	3	4	0	62	307.825	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.25	6.88	-34.51	4	4	1	63	308.833	2	↓ MOL2 SDF SMILES Flexibase

62789387

Analogs

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Popular Name: 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-chloro-N'-hydroxy-benzamidine 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-o…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.25	6.98	-4.59	3	4	0	62	307.825	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.25	6.85	-34.8	4	4	1	63	308.833	2	↓ MOL2 SDF SMILES Flexibase

62792944

Analogs

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Popular Name: [4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-chloro-phenyl]methanamine [4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-…

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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)	4.12	8.33	-46.31	3	2	1	31	279.835	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.12	7.93	-2.04	2	2	0	29	278.827	2	↓ MOL2 SDF SMILES Flexibase

62792945

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-chloro-phenyl]methanamine [4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-…

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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)	4.12	8.38	-46.43	3	2	1	31	279.835	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.12	7.98	-2.17	2	2	0	29	278.827	2	↓ MOL2 SDF SMILES Flexibase

62794051

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-chloro-benzamidine 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-o…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.32	8.18	-33.92	4	3	1	55	292.834	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.32	7.93	-87.73	5	3	2	56	293.842	2	↓ MOL2 SDF SMILES Flexibase

62794494

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-chloro-N'-hydroxy-benzamidine 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-o…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.25	6.96	-6.14	3	4	0	62	307.825	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.25	6.74	-31.7	4	4	1	63	308.833	2	↓ MOL2 SDF SMILES Flexibase

62794495

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-chloro-N'-hydroxy-benzamidine 4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-o…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.25	7.04	-6.34	3	4	0	62	307.825	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.25	7.1	-32.71	4	4	1	63	308.833	2	↓ MOL2 SDF SMILES Flexibase

62795338

Analogs

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Popular Name: 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-chloro-benzenecarbothioamide 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-o…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.73	9.52	-8.82	2	2	0	29	308.878	2	↓ MOL2 SDF SMILES Flexibase

62795339

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-chloro-benzenecarbothioamide 4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-o…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.73	9.57	-8.87	2	2	0	29	308.878	2	↓ MOL2 SDF SMILES Flexibase

69513486

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-amino-benzoic 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-o…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.42	8.54	-54.99	2	4	-1	69	273.356	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.42	8.1	-34.95	3	4	0	71	274.364	2	↓ MOL2 SDF SMILES Flexibase

69513489

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-amino-benzoic 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-o…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.42	8.62	-55.54	2	4	-1	69	273.356	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.42	8.45	-37.39	3	4	0	71	274.364	2	↓ MOL2 SDF SMILES Flexibase

48936326

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-6-chloro-benzonitrile 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-o…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.66	10.58	-6.27	0	2	0	27	274.795	1	↓ MOL2 SDF SMILES Flexibase

48936330

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-6-chloro-benzonitrile 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-o…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.66	10.63	-6.44	0	2	0	27	274.795	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 6223
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 = 6223 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=6223&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": "6223"        

    });
</script>

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