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)	4.46	-1.52	-17.01	1	4	0	46	373.481	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.46	12.12	-34.92	2	4	1	48	374.489	4	↓ MOL2 SDF SMILES Flexibase

18948349

Analogs

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Popular Name: N-[2-(morpholine-4-carbonyl)benzofuran-3-yl]-4,5-dihydrobenzo[g]benzothiophene-2-carboxamide N-[2-(morpholine-4-carbonyl)benz…

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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)	4.52	10.68	-12.25	1	6	0	72	458.539	3	↓ MOL2 SDF SMILES Flexibase

18981228

Analogs

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Popular Name: 2-(4-methyl-2-oxo-thiazol-3-yl)ethyl 2-(4-methyl-2-oxo-thiazol-3-yl)e…

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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)	3.98	11.42	-13.07	0	4	0	48	371.483	5	↓ MOL2 SDF SMILES Flexibase

18981241

Analogs

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Popular Name: [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl] [2-(6,7-dimethoxy-3,4-dihydro-1H…

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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)	4.05	13.64	-16.01	0	6	0	65	463.555	6	↓ MOL2 SDF SMILES Flexibase

36329240

Analogs

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Popular Name: N'-(4,5-dihydrobenzo[g]benzothiophene-2-carbonyl)-3-ethyl-4-oxo-phthalazine-1-carbohydrazide N'-(4,5-dihydrobenzo[g]benzothio…

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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	9.55	-11.28	2	7	0	93	444.516	4	↓ MOL2 SDF SMILES Flexibase

36329813

Analogs

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Popular Name: N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydrobenzo[g]benzothiophene-2-carboxamide N-[2-methyl-4-(4-methylpiperazin…

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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)	5.12	13.39	-43.64	2	4	1	37	418.586	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.12	11.03	-9.66	1	4	0	36	417.578	3	↓ MOL2 SDF SMILES Flexibase

22651312

Analogs

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Popular Name: N-[(1R)-4-diethylamino-1-methyl-butyl]-8-methoxy-4,5-dihydrobenzo[g]benzothiophene-2-carboxamide N-[(1R)-4-diethylamino-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)	4.73	11.82	-42.59	2	4	1	43	401.596	9	↓ MOL2 SDF SMILES Flexibase

22651316

Analogs

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Popular Name: N-[(1S)-4-diethylamino-1-methyl-butyl]-8-methoxy-4,5-dihydrobenzo[g]benzothiophene-2-carboxamide N-[(1S)-4-diethylamino-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)	4.73	11.83	-43.11	2	4	1	43	401.596	9	↓ MOL2 SDF SMILES Flexibase

22651814

Analogs

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Popular Name: N-cyclohexyl-N-ethyl-8-methoxy-4,5-dihydrobenzo[g]benzothiophene-2-carboxamide N-cyclohexyl-N-ethyl-8-methoxy-4…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.61	11.69	-9.87	0	3	0	30	369.53	4	↓ MOL2 SDF SMILES Flexibase

22656076

Analogs

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Popular Name: 8-methoxy-N-(2,2,3,3,3-pentafluoropropyl)-4,5-dihydrobenzo[g]benzothiophene-2-carboxamide 8-methoxy-N-(2,2,3,3,3-pentafluo…

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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	8.08	-8.54	1	3	0	38	391.361	5	↓ MOL2 SDF SMILES Flexibase

22659341

Analogs

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Popular Name: N-allyl-N-cyclohexyl-8-methoxy-4,5-dihydrobenzo[g]benzothiophene-2-carboxamide N-allyl-N-cyclohexyl-8-methoxy-4…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.88	12.25	-9.85	0	3	0	30	381.541	5	↓ MOL2 SDF SMILES Flexibase

22659563

Analogs

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Popular Name: N-cyclohexyl-N-isopropyl-8-methoxy-4,5-dihydrobenzo[g]benzothiophene-2-carboxamide N-cyclohexyl-N-isopropyl-8-metho…

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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)	5.90	11.85	-10.45	0	3	0	30	383.557	4	↓ MOL2 SDF SMILES Flexibase

12398733

Analogs

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Popular Name: N-[(2,6-dichlorophenyl)carbamoylmethyl]-N-ethyl-BLAHcarboxamide N-[(2,6-dichlorophenyl)carbamoyl…

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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)	6.10	-0.13	-15.98	1	4	0	49	459.398	5	↓ MOL2 SDF SMILES Flexibase

22673183

Analogs

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Popular Name: N-(2-furylmethyl)-8-methoxy-4,5-dihydrobenzo[g]benzothiophene-2-carboxamide N-(2-furylmethyl)-8-methoxy-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)	3.74	7.84	-10.47	1	4	0	51	339.416	4	↓ MOL2 SDF SMILES Flexibase

13009463

Analogs

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Popular Name: azetidin-1-yl-(4,5-dihydrobenzo[g]benzothiophen-2-yl)methanone azetidin-1-yl-(4,5-dihydrobenzo[…

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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)	3.43	8.87	-10.83	0	2	0	20	269.369	1	↓ MOL2 SDF SMILES Flexibase

13011484

Analogs

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Popular Name: N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4,5-dihydrobenzo[g]benzothiophene-2-carboxamide N-(5-cyclopropyl-1,3,4-thiadiazo…

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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)	3.54	10.31	-14.13	1	4	0	55	353.472	3	↓ MOL2 SDF SMILES Flexibase

22748238

Analogs

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Popular Name: N-[2-(2-oxopyrrolidin-1-yl)phenyl]-4,5-dihydrobenzo[g]benzothiophene-2-carboxamide N-[2-(2-oxopyrrolidin-1-yl)pheny…

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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)	4.06	12.12	-17.39	1	4	0	49	388.492	3	↓ MOL2 SDF SMILES Flexibase

22749599

Analogs

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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)	3.14	8.94	-11.95	1	4	0	55	329.421	6	↓ MOL2 SDF SMILES Flexibase

22750124

Analogs

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Popular Name: N-[(R)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4,5-dihydrobenzo[g]benzothiophene-2-carboxam N-[(R)-(2-methoxyphenyl)-(1-meth…

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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)	4.40	12.04	-14.6	1	5	0	56	429.545	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.40	12.47	-33.86	2	5	1	57	430.553	5	↓ MOL2 SDF SMILES Flexibase

22750129

Analogs

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Popular Name: N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4,5-dihydrobenzo[g]benzothiophene-2-carboxam N-[(S)-(2-methoxyphenyl)-(1-meth…

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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)	4.40	12.04	-14.78	1	5	0	56	429.545	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.40	12.47	-33.34	2	5	1	57	430.553	5	↓ MOL2 SDF SMILES Flexibase

22754454

Analogs

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Popular Name: N-[(2S)-2-dimethylamino-3-methyl-butyl]-4,5-dihydrobenzo[g]benzothiophene-2-carboxamide N-[(2S)-2-dimethylamino-3-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)	4.19	11.04	-42.61	2	3	1	34	343.516	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.19	9.06	-8.1	1	3	0	32	342.508	5	↓ MOL2 SDF SMILES Flexibase

22754459

Analogs

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Popular Name: N-[(2R)-2-dimethylamino-3-methyl-butyl]-4,5-dihydrobenzo[g]benzothiophene-2-carboxamide N-[(2R)-2-dimethylamino-3-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)	4.19	10.52	-43.23	2	3	1	34	343.516	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.19	8.12	-8.06	1	3	0	32	342.508	5	↓ MOL2 SDF SMILES Flexibase

22760551

Analogs

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Popular Name: N-prop-2-ynyl-4,5-dihydrobenzo[g]benzothiophene-2-carboxamide N-prop-2-ynyl-4,5-dihydrobenzo[g…

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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	7.89	-9.15	1	2	0	29	267.353	2	↓ MOL2 SDF SMILES Flexibase

23009830

Analogs

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Popular Name: 4,5-dihydrobenzo[g]benzothiophen-2-yl-(4-thiazol-2-ylpiperazin-1-yl)methanone 4,5-dihydrobenzo[g]benzothiophen…

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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)	3.94	10.75	-9.62	0	4	0	36	381.526	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.94	11.2	-35.74	1	4	1	38	382.534	2	↓ MOL2 SDF SMILES Flexibase

23039377

Analogs

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Popular Name: N-[2-[(2-bromophenyl)amino]-2-oxo-ethyl]-4,5-dihydrobenzo[g]benzothiophene-2-carboxamide N-[2-[(2-bromophenyl)amino]-2-ox…

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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)	4.98	9.53	-10.56	2	4	0	58	441.35	4	↓ MOL2 SDF SMILES Flexibase

23039828

Analogs

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Popular Name: N-[2-oxo-2-[(2,4,6-trimethylphenyl)amino]ethyl]-4,5-dihydrobenzo[g]benzothiophene-2-carboxamide N-[2-oxo-2-[(2,4,6-trimethylphen…

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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)	4.49	10.92	-12.15	2	4	0	58	404.535	4	↓ MOL2 SDF SMILES Flexibase

23930401

Analogs

5303719

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Popular Name: [2-[(3-methoxyphenyl)methylamino]-2-oxo-ethyl] [2-[(3-methoxyphenyl)methylamino…

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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)	4.26	10.71	-14.69	1	6	0	74	437.517	8	↓ MOL2 SDF SMILES Flexibase

23948414

Analogs

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Popular Name: [2-(4-carbamoyl-1-piperidyl)-2-oxo-ethyl] [2-(4-carbamoyl-1-piperidyl)-2-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)	2.58	8.25	-22.67	2	7	0	99	428.51	6	↓ MOL2 SDF SMILES Flexibase

57281440

Analogs

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Popular Name: (7-methoxy-4,5-dihydrobenzo[g]benzothiophen-2-yl)-(4-propylpiperazin-1-yl)methanone (7-methoxy-4,5-dihydrobenzo[g]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)	4.10	8.52	-8.96	0	4	0	33	370.518	4	↓ MOL2 SDF SMILES Flexibase

58005090

Analogs

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Popular Name: N-[1-[2-(cyclopropylamino)-2-oxo-ethyl]pyrazol-4-yl]-4,5-dihydrobenzo[g]benzothiophene-2-carboxamide N-[1-[2-(cyclopropylamino)-2-oxo…

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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)	2.60	8.35	-22.82	2	6	0	76	392.484	5	↓ MOL2 SDF SMILES Flexibase

58005659

Analogs

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Popular Name: 1-[(3S)-1-(4,5-dihydrobenzo[g]benzothiophene-2-carbonyl)-3-piperidyl]imidazolidin-2-one 1-[(3S)-1-(4,5-dihydrobenzo[g]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)	2.88	8.53	-14.77	1	5	0	53	381.501	2	↓ MOL2 SDF SMILES Flexibase

58005664

Analogs

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Popular Name: 1-[(3R)-1-(4,5-dihydrobenzo[g]benzothiophene-2-carbonyl)-3-piperidyl]imidazolidin-2-one 1-[(3R)-1-(4,5-dihydrobenzo[g]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)	2.88	8.55	-14.15	1	5	0	53	381.501	2	↓ MOL2 SDF SMILES Flexibase

58311963

Analogs

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Popular Name: N-[2-(cyclopropylmethyl)-4-methyl-pyrazol-3-yl]-4,5-dihydrobenzo[g]benzothiophene-2-carboxamide N-[2-(cyclopropylmethyl)-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)	4.57	11.87	-10.05	1	4	0	47	363.486	4	↓ MOL2 SDF SMILES Flexibase

60555371

Analogs

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Popular Name: N-allyl-N-[(3R)-1,1-dioxothiolan-3-yl]-4,5-dihydrobenzo[g]benzothiophene-2-carboxamide N-allyl-N-[(3R)-1,1-dioxothiolan…

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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)	3.46	8.06	-17.49	0	4	0	54	387.526	4	↓ MOL2 SDF SMILES Flexibase

60612652

Analogs

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Popular Name: N-[2-(ethylamino)-2-oxo-ethyl]-4,5-dihydrobenzo[g]benzothiophene-2-carboxamide N-[2-(ethylamino)-2-oxo-ethyl]-4…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.03	5.9	-10.5	2	4	0	58	314.41	4	↓ MOL2 SDF SMILES Flexibase

14232107

Analogs

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Popular Name: N-methoxy-N-methyl-4,5-dihydrobenzo[g]benzothiophene-2-carboxamide N-methoxy-N-methyl-4,5-dihydrobe…

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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	8.37	-8.29	0	3	0	30	273.357	2	↓ MOL2 SDF SMILES Flexibase

14233488

Analogs

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Popular Name: N-(2-oxo-2-propylamino-ethyl)-4,5-dihydrobenzo[g]benzothiophene-2-carboxamide N-(2-oxo-2-propylamino-ethyl)-4,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.54	6.68	-10.4	2	4	0	58	328.437	5	↓ MOL2 SDF SMILES Flexibase

14240269

Analogs

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Popular Name: N-[2-(2-furylmethylamino)-2-oxo-ethyl]-N-methyl-4,5-dihydrobenzo[g]benzothiophene-2-carboxamide N-[2-(2-furylmethylamino)-2-oxo-…

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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)	3.56	8.98	-16.07	1	5	0	63	380.469	5	↓ MOL2 SDF SMILES Flexibase

14245202

Analogs

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Popular Name: N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-ylmethyl)-4,5-dihydrobenzo[g]benzothiophene- N-(6,7,8,9-tetrahydro-5H-[1,2,4]…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.27	10.68	-13.18	1	5	0	60	378.501	3	↓ MOL2 SDF SMILES Flexibase

14250166

Analogs

25145713
7038834

Draw Identity 99% 90% 80% 70%

Popular Name: (7-methoxy-4,5-dihydrobenzo[g]benzothiophen-2-yl)-(1-piperidyl)methanone (7-methoxy-4,5-dihydrobenzo[g]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)	4.23	9.53	-9.62	0	3	0	30	327.449	2	↓ MOL2 SDF SMILES Flexibase

14250226

Analogs

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Popular Name: N-(3-isopropoxypropyl)-7-methoxy-4,5-dihydrobenzo[g]benzothiophene-2-carboxamide N-(3-isopropoxypropyl)-7-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)	4.08	8.25	-9.14	1	4	0	48	359.491	7	↓ MOL2 SDF SMILES Flexibase

16869235

Analogs

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Popular Name: [(1R)-1-methyl-2-oxo-2-[(3-sulfamoylphenyl)amino]ethyl] [(1R)-1-methyl-2-oxo-2-[(3-sulfa…

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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)	3.52	7.56	-18.95	3	7	0	116	456.545	6	↓ MOL2 SDF SMILES Flexibase

16869236

Analogs

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Popular Name: [(1S)-1-methyl-2-oxo-2-[(3-sulfamoylphenyl)amino]ethyl] [(1S)-1-methyl-2-oxo-2-[(3-sulfa…

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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)	3.52	7.59	-18.9	3	7	0	116	456.545	6	↓ MOL2 SDF SMILES Flexibase

16869253

Analogs

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Popular Name: [(1R)-2-[[(3R)-1,1-dioxothiolan-3-yl]-ethyl-amino]-1-methyl-2-oxo-ethyl] [(1R)-2-[[(3R)-1,1-dioxothiolan-…

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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)	3.30	10.36	-21.24	0	6	0	81	447.578	6	↓ MOL2 SDF SMILES Flexibase

16869254

Analogs

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Popular Name: [(1R)-2-[[(3S)-1,1-dioxothiolan-3-yl]-ethyl-amino]-1-methyl-2-oxo-ethyl] [(1R)-2-[[(3S)-1,1-dioxothiolan-…

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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)	3.30	10.24	-22.28	0	6	0	81	447.578	6	↓ MOL2 SDF SMILES Flexibase

16869255

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-2-[[(3R)-1,1-dioxothiolan-3-yl]-ethyl-amino]-1-methyl-2-oxo-ethyl] [(1S)-2-[[(3R)-1,1-dioxothiolan-…

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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)	3.30	10.23	-20.58	0	6	0	81	447.578	6	↓ MOL2 SDF SMILES Flexibase

16869256

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-2-[[(3S)-1,1-dioxothiolan-3-yl]-ethyl-amino]-1-methyl-2-oxo-ethyl] [(1S)-2-[[(3S)-1,1-dioxothiolan-…

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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)	3.30	10.23	-22.64	0	6	0	81	447.578	6	↓ MOL2 SDF SMILES Flexibase

69131476

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,5-dihydrobenzo[g]benzothiophen-2-yl-(4-methylpiperazin-1-yl)methanone 4,5-dihydrobenzo[g]benzothiophen…

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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)	3.19	7.66	-8.44	0	3	0	24	312.438	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.19	10.05	-44.99	1	3	1	25	313.446	1	↓ MOL2 SDF SMILES Flexibase

69200370

Analogs

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Popular Name: N-tert-butyl-4,5-dihydrobenzo[g]benzothiophene-2-carboxamide N-tert-butyl-4,5-dihydrobenzo[g]…

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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)	4.23	8.71	-7.52	1	2	0	29	285.412	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
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Structural Results Found: (before additional filtering)

SQL Query Was

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Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
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