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ZINC Item

Suppliers, Protomers, & Similar Substances

6730161

Analogs

32188970

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide 4-(3,4-dihydro-1H-isoquinolin-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)	1.46	-6.03	-13.64	2	5	0	80	316.382	3	↓ MOL2 SDF SMILES Flexibase

40335010

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-aminophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-ol 2-(3-aminophenyl)sulfonyl-3,4-di…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.19	1.6	-11.21	3	5	0	84	304.371	2	↓ MOL2 SDF SMILES Flexibase

40335011

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-aminophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-ol 2-(4-aminophenyl)sulfonyl-3,4-di…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.22	1.6	-11.49	3	5	0	84	304.371	2	↓ MOL2 SDF SMILES Flexibase

40335012

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-aminophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-ol 2-(2-aminophenyl)sulfonyl-3,4-di…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.57	2.15	-11.53	3	5	0	84	304.371	2	↓ MOL2 SDF SMILES Flexibase

19992895

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-5-[3,4-dihydro-2(1h)-isoquinolinylsulfonyl]aniline 2-chloro-5-[3,4-dihydro-2(1h)-is…

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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	5.03	-9.25	2	4	0	63	322.817	2	↓ MOL2 SDF SMILES Flexibase

19996393

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)aniline 4-chloro-3-(3,4-dihydro-1H-isoqu…

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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)	2.32	4.77	-11.54	2	4	0	63	322.817	2	↓ MOL2 SDF SMILES Flexibase

20003352

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methyl-aniline 3-(3,4-dihydro-1H-isoquinolin-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)	2.48	4.93	-10.42	2	4	0	63	302.399	2	↓ MOL2 SDF SMILES Flexibase

20888254

Analogs

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Popular Name: [2-(ethyl-(2-methylprop-2-enyl)amino)-2-oxo-ethyl] [2-(ethyl-(2-methylprop-2-enyl)a…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.71	11.68	-15.98	0	7	0	84	456.564	9	↓ MOL2 SDF SMILES Flexibase

12220477

Analogs

12220478

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-2-(5-isopropyl-2-methoxy-phenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (3R)-2-(5-isopropyl-2-methoxy-ph…

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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	-4.48	-13.78	2	6	0	90	388.489	5	↓ MOL2 SDF SMILES Flexibase

12220478

Analogs

12220477

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-2-(5-isopropyl-2-methoxy-phenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (3S)-2-(5-isopropyl-2-methoxy-ph…

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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	-3.99	-12.52	2	6	0	90	388.489	5	↓ MOL2 SDF SMILES Flexibase

22677902

Analogs

9203296
9203785

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-methyl-butanamide N-[2-(benzenesulfonyl)-3,4-dihyd…

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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	7.63	-15.7	1	5	0	66	372.49	5	↓ MOL2 SDF SMILES Flexibase

22677906

Analogs

9203303

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pentanamide N-[2-(benzenesulfonyl)-3,4-dihyd…

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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)	3.74	7.81	-16.38	1	5	0	66	372.49	6	↓ MOL2 SDF SMILES Flexibase

22677988

Analogs

9203488
9203838

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2,2-dimethyl-propanamide N-[2-(benzenesulfonyl)-3,4-dihyd…

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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)	3.50	7.52	-15.86	1	5	0	66	372.49	4	↓ MOL2 SDF SMILES Flexibase

22678050

Analogs

9203653

Draw Identity 99% 90% 80% 70%

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)	2.93	5.71	-14.36	1	6	0	76	360.435	5	↓ MOL2 SDF SMILES Flexibase

22678082

Analogs

9203778

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-ethoxy-acetamide N-[2-(benzenesulfonyl)-3,4-dihyd…

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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)	2.16	6.51	-19.65	1	6	0	76	374.462	6	↓ MOL2 SDF SMILES Flexibase

22678086

Analogs

9203296
9203785

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3,3-dimethyl-butanamide N-[2-(benzenesulfonyl)-3,4-dihyd…

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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	8.15	-14.69	1	5	0	66	386.517	5	↓ MOL2 SDF SMILES Flexibase

22678100

Analogs

9203824

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide N-[2-(benzenesulfonyl)-3,4-dihyd…

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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)	2.68	6.28	-17.3	1	5	0	66	344.436	4	↓ MOL2 SDF SMILES Flexibase

22678104

Analogs

9203831

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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)	2.33	4.79	-14.7	1	6	0	76	346.408	4	↓ MOL2 SDF SMILES Flexibase

22678108

Analogs

9203488
9203838

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-methyl-propanamide N-[2-(benzenesulfonyl)-3,4-dihyd…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.92	6.96	-16.04	1	5	0	66	358.463	4	↓ MOL2 SDF SMILES Flexibase

13007959

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-chloro-4-methyl-5-nitro-phenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline 2-(3-chloro-4-methyl-5-nitro-phe…

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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)	3.21	7.52	-13.82	0	8	0	102	426.878	5	↓ MOL2 SDF SMILES Flexibase

13262114

Analogs

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Popular Name: 2-[(1S)-2-(3-acetamido-4-methoxy-phenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]aceti 2-[(1S)-2-(3-acetamido-4-methoxy…

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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)	1.17	5.11	-74.29	1	10	-1	134	477.515	8	↓ MOL2 SDF SMILES Flexibase

13262115

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-2-(3-acetamido-4-methoxy-phenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]aceti 2-[(1R)-2-(3-acetamido-4-methoxy…

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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)	1.17	4.95	-73.27	1	10	-1	134	477.515	8	↓ MOL2 SDF SMILES Flexibase

13262116

Analogs

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Popular Name: 2-[(1S)-6,7-dimethoxy-2-[4-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic 2-[(1S)-6,7-dimethoxy-2-[4-(trif…

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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)	2.93	5.53	-47.5	0	8	-1	105	474.433	8	↓ MOL2 SDF SMILES Flexibase

13262117

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-6,7-dimethoxy-2-[4-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic 2-[(1R)-6,7-dimethoxy-2-[4-(trif…

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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)	2.93	6.42	-66.41	0	8	-1	105	474.433	8	↓ MOL2 SDF SMILES Flexibase

13262118

Analogs

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Popular Name: 2-[(1S)-2-(4-fluoro-2-nitro-phenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic 2-[(1S)-2-(4-fluoro-2-nitro-phen…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.02	7.7	-66.13	0	10	-1	142	453.424	7	↓ MOL2 SDF SMILES Flexibase

13262119

Analogs

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Popular Name: 2-[(1R)-2-(4-fluoro-2-nitro-phenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic 2-[(1R)-2-(4-fluoro-2-nitro-phen…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.02	7.95	-60.64	0	10	-1	142	453.424	7	↓ MOL2 SDF SMILES Flexibase

13262120

Analogs

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Popular Name: 5-[[(1S)-1-(carboxymethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-2-fluoro-benzoic 5-[[(1S)-1-(carboxymethyl)-6,7-d…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.63	6.41	-114.22	0	9	-2	136	451.428	7	↓ MOL2 SDF SMILES Flexibase

13262121

Analogs

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Popular Name: 5-[[(1R)-1-(carboxymethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-2-fluoro-benzoic 5-[[(1R)-1-(carboxymethyl)-6,7-d…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.63	6.14	-145.42	0	9	-2	136	451.428	7	↓ MOL2 SDF SMILES Flexibase

13262122

Analogs

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Popular Name: 2-[(1S)-6,7-dimethoxy-2-(2,3,4,5,6-pentamethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic 2-[(1S)-6,7-dimethoxy-2-(2,3,4,5…

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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)	3.92	9.75	-64.42	0	7	-1	96	460.572	6	↓ MOL2 SDF SMILES Flexibase

13262123

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-6,7-dimethoxy-2-(2,3,4,5,6-pentamethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic 2-[(1R)-6,7-dimethoxy-2-(2,3,4,5…

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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)	3.92	8.69	-53	0	7	-1	96	460.572	6	↓ MOL2 SDF SMILES Flexibase

13262124

Analogs

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Popular Name: 2-[(1S)-2-(2,4-dinitrophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic 2-[(1S)-2-(2,4-dinitrophenyl)sul…

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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)	1.81	8.05	-63.37	0	13	-1	188	480.431	8	↓ MOL2 SDF SMILES Flexibase

13262125

Analogs

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Popular Name: 2-[(1R)-2-(2,4-dinitrophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic 2-[(1R)-2-(2,4-dinitrophenyl)sul…

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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)	1.81	8.55	-58.35	0	13	-1	188	480.431	8	↓ MOL2 SDF SMILES Flexibase

13262128

Analogs

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Popular Name: 2-[(1S)-2-(4-fluoro-3-nitro-phenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic 2-[(1S)-2-(4-fluoro-3-nitro-phen…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.02	7.45	-63.64	0	10	-1	142	453.424	7	↓ MOL2 SDF SMILES Flexibase

13262129

Analogs

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Popular Name: 2-[(1R)-2-(4-fluoro-3-nitro-phenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic 2-[(1R)-2-(4-fluoro-3-nitro-phen…

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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)	2.02	7.19	-56.84	0	10	-1	142	453.424	7	↓ MOL2 SDF SMILES Flexibase

13262130

Analogs

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Popular Name: 2-[(1S)-6,7-dimethoxy-2-(4-methyl-3-nitro-phenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic 2-[(1S)-6,7-dimethoxy-2-(4-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)	2.30	8.05	-62.01	0	10	-1	142	449.461	7	↓ MOL2 SDF SMILES Flexibase

13262131

Analogs

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Popular Name: 2-[(1R)-6,7-dimethoxy-2-(4-methyl-3-nitro-phenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic 2-[(1R)-6,7-dimethoxy-2-(4-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)	2.30	7.79	-59.87	0	10	-1	142	449.461	7	↓ MOL2 SDF SMILES Flexibase

13262132

Analogs

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Popular Name: (E)-3-[3-[[(1S)-1-(carboxymethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-4-methoxy- (E)-3-[3-[[(1S)-1-(carboxymethyl…

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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)	1.92	6.87	-124.64	0	10	-2	145	489.502	9	↓ MOL2 SDF SMILES Flexibase

13262133

Analogs

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Popular Name: (E)-3-[3-[[(1R)-1-(carboxymethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-4-methoxy- (E)-3-[3-[[(1R)-1-(carboxymethyl…

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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)	1.92	6.69	-130.92	0	10	-2	145	489.502	9	↓ MOL2 SDF SMILES Flexibase

13262134

Analogs

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Popular Name: 2-[(1S)-2-(2,5-dichloro-3,6-dimethyl-phenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]a 2-[(1S)-2-(2,5-dichloro-3,6-dime…

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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)	4.00	9	-61.93	0	7	-1	96	487.381	6	↓ MOL2 SDF SMILES Flexibase

13262135

Analogs

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Popular Name: 2-[(1R)-2-(2,5-dichloro-3,6-dimethyl-phenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]a 2-[(1R)-2-(2,5-dichloro-3,6-dime…

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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)	4.00	8.48	-49.54	0	7	-1	96	487.381	6	↓ MOL2 SDF SMILES Flexibase

22759845

Analogs

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Popular Name: (3S)-2-(2,4-difluorophenyl)sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (3S)-2-(2,4-difluorophenyl)sulfo…

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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	6.31	-16.68	1	5	0	66	366.389	3	↓ MOL2 SDF SMILES Flexibase

22759849

Analogs

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Popular Name: (3R)-2-(2,4-difluorophenyl)sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (3R)-2-(2,4-difluorophenyl)sulfo…

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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	5.51	-11.95	1	5	0	66	366.389	3	↓ MOL2 SDF SMILES Flexibase

22759857

Analogs

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Popular Name: (3S)-N-methyl-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (3S)-N-methyl-2-(2,4,6-trimethyl…

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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)	2.94	8.4	-20.5	1	5	0	66	372.49	3	↓ MOL2 SDF SMILES Flexibase

22759860

Analogs

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Popular Name: (3R)-N-methyl-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (3R)-N-methyl-2-(2,4,6-trimethyl…

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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)	2.94	7.99	-11.28	1	5	0	66	372.49	3	↓ MOL2 SDF SMILES Flexibase

22759871

Analogs

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Popular Name: (3S)-2-(3,4-difluorophenyl)sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (3S)-2-(3,4-difluorophenyl)sulfo…

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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	5.81	-14.63	1	5	0	66	366.389	3	↓ MOL2 SDF SMILES Flexibase

22759875

Analogs

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Popular Name: (3R)-2-(3,4-difluorophenyl)sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (3R)-2-(3,4-difluorophenyl)sulfo…

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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	5.6	-14.23	1	5	0	66	366.389	3	↓ MOL2 SDF SMILES Flexibase

22759879

Analogs

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Popular Name: (3S)-2-(3-chloro-4-fluoro-phenyl)sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (3S)-2-(3-chloro-4-fluoro-phenyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.51	6.25	-13.6	1	5	0	66	382.844	3	↓ MOL2 SDF SMILES Flexibase

22759882

Analogs

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Popular Name: (3R)-2-(3-chloro-4-fluoro-phenyl)sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (3R)-2-(3-chloro-4-fluoro-phenyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.51	6.03	-13.23	1	5	0	66	382.844	3	↓ MOL2 SDF SMILES Flexibase

22759886

Analogs

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Popular Name: (3S)-2-(3-acetylphenyl)sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (3S)-2-(3-acetylphenyl)sulfonyl-…

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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)	1.61	6.07	-21.86	1	6	0	84	372.446	4	↓ MOL2 SDF SMILES Flexibase

22759890

Analogs

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Popular Name: (3R)-2-(3-acetylphenyl)sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (3R)-2-(3-acetylphenyl)sulfonyl-…

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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)	1.61	6.05	-21.69	1	6	0	84	372.446	4	↓ MOL2 SDF SMILES Flexibase

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