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)	3.37	5.08	-15.39	2	5	0	79	388.217	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	6	-53.77	1	5	-1	82	387.209	3	↓ MOL2 SDF SMILES Flexibase

17991495

Analogs

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Popular Name: (4Z)-2-[3-(trifluoromethyl)phenyl]-4-[[(2,4,6-trimethylphenyl)amino]methylene]isoquinoline-1,3-dione (4Z)-2-[3-(trifluoromethyl)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)	5.25	14.54	-13.27	1	4	0	51	450.46	4	↓ MOL2 SDF SMILES Flexibase

17992164

Analogs

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Popular Name: (4Z)-4-[(o-tolylamino)methylene]-2-phenyl-isoquinoline-1,3-dione (4Z)-4-[(o-tolylamino)methylene]…

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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)	4.30	12.09	-15.31	1	4	0	51	354.409	3	↓ MOL2 SDF SMILES Flexibase

17994134

Analogs

8657389

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Popular Name: 2-benzyl-7-methoxy-4-(4-toluidinomethylene)-1,3(2H,4H)-isoquinolinedione 2-benzyl-7-methoxy-4-(4-toluidin…

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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)	4.70	11.91	-12.82	1	5	0	60	398.462	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.70	11.86	-14.08	1	5	0	60	398.462	5	↓ MOL2 SDF SMILES Flexibase

17995884

Analogs

16916036

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Popular Name: (4Z)-2-(2,4-dimethoxyphenyl)-4-[[(2,4-dimethoxyphenyl)amino]methylene]isoquinoline-1,3-dione (4Z)-2-(2,4-dimethoxyphenyl)-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)	4.20	8.75	-23.51	1	8	0	88	460.486	7	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.20	8.81	-19.1	1	8	0	88	460.486	7	↓ MOL2 SDF SMILES Flexibase

17996119

Analogs

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Popular Name: (4Z)-2-(2-chlorophenyl)-4-[[(2-methyl-1,3-benzothiazol-6-yl)amino]methylene]isoquinoline-1,3-dione (4Z)-2-(2-chlorophenyl)-4-[[(2-m…

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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)	4.87	12.36	-19.48	1	5	0	64	445.931	3	↓ MOL2 SDF SMILES Flexibase

21548837

Analogs

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Popular Name: (4Z)-2-[(4-methoxyphenyl)methyl]-4-[[(N'Z)-N'-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazino]methyle (4Z)-2-[(4-methoxyphenyl)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)	5.59	13.06	-14.99	1	7	0	78	470.554	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.59	13.18	-14.14	1	7	0	78	470.554	5	↓ MOL2 SDF SMILES Flexibase

36638376

Analogs

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Popular Name: (4E)-4-[(4-methoxy-3-methyl-phenyl)methylene]-2-(o-tolyl)isoquinoline-1,3-dione (4E)-4-[(4-methoxy-3-methyl-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)	5.07	12.6	-13.08	0	4	0	48	383.447	3	↓ MOL2 SDF SMILES Flexibase

22747724

Analogs

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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)	3.71	13.95	-27.31	0	8	0	99	489.553	7	↓ MOL2 SDF SMILES Flexibase

13269150

Analogs

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Popular Name: 4-[(Z)-[2-(2-methoxyphenyl)-1,3-dioxo-4-isoquinolylidene]methyl]benzoic 4-[(Z)-[2-(2-methoxyphenyl)-1,3-…

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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)	4.16	10.91	-68.8	0	6	-1	88	398.394	4	↓ MOL2 SDF SMILES Flexibase

13272919

Analogs

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Popular Name: 3-[(4Z)-4-[[4-[(2-fluorophenyl)methoxy]phenyl]methylene]-1,3-dioxo-2-isoquinolyl]propanoic 3-[(4Z)-4-[[4-[(2-fluorophenyl)m…

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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)	4.04	12.69	-66.94	0	6	-1	88	444.438	7	↓ MOL2 SDF SMILES Flexibase

13272920

Analogs

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Popular Name: 3-[(4Z)-1,3-dioxo-4-[[4-(trifluoromethylsulfanyl)phenyl]methylene]-2-isoquinolyl]propanoic 3-[(4Z)-1,3-dioxo-4-[[4-(trifluo…

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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)	6.25	10.72	-60.39	0	5	-1	79	420.388	6	↓ MOL2 SDF SMILES Flexibase

13272921

Analogs

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Popular Name: 3-[(4Z)-4-[[4-[(3-fluorophenyl)methoxy]phenyl]methylene]-1,3-dioxo-2-isoquinolyl]propanoic 3-[(4Z)-4-[[4-[(3-fluorophenyl)m…

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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	12.6	-65.61	0	6	-1	88	444.438	7	↓ MOL2 SDF SMILES Flexibase

13272922

Analogs

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Popular Name: 3-[(4Z)-1,3-dioxo-4-[[4-(trifluoromethoxy)phenyl]methylene]-2-isoquinolyl]propanoic 3-[(4Z)-1,3-dioxo-4-[[4-(trifluo…

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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)	3.24	9.05	-64.44	0	6	-1	88	404.32	6	↓ MOL2 SDF SMILES Flexibase

13272923

Analogs

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Popular Name: 2-[(4Z)-4-[[4-[(2-fluorophenyl)methoxy]phenyl]methylene]-1,3-dioxo-2-isoquinolyl]acetic 2-[(4Z)-4-[[4-[(2-fluorophenyl)m…

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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	12.31	-72.68	0	6	-1	88	430.411	6	↓ MOL2 SDF SMILES Flexibase

13272924

Analogs

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Popular Name: 2-[(4Z)-1,3-dioxo-4-[[4-(trifluoromethylsulfanyl)phenyl]methylene]-2-isoquinolyl]acetic 2-[(4Z)-1,3-dioxo-4-[[4-(trifluo…

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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)	5.98	10.34	-63.69	0	5	-1	79	406.361	5	↓ MOL2 SDF SMILES Flexibase

13272925

Analogs

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Popular Name: 2-[(4Z)-4-[[4-[(3-fluorophenyl)methoxy]phenyl]methylene]-1,3-dioxo-2-isoquinolyl]acetic 2-[(4Z)-4-[[4-[(3-fluorophenyl)m…

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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)	3.79	12.22	-68.99	0	6	-1	88	430.411	6	↓ MOL2 SDF SMILES Flexibase

13272926

Analogs

8239507

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Popular Name: 2-[(4Z)-1,3-dioxo-4-[[4-(trifluoromethoxy)phenyl]methylene]-2-isoquinolyl]acetic 2-[(4Z)-1,3-dioxo-4-[[4-(trifluo…

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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)	2.97	8.67	-69.44	0	6	-1	88	390.293	5	↓ MOL2 SDF SMILES Flexibase

13278329

Analogs

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Popular Name: 2-[(4Z)-4-[[5-[4-(isopropylsulfamoyl)phenyl]-2-furyl]methylene]-1,3-dioxo-2-isoquinolyl]acetic 2-[(4Z)-4-[[5-[4-(isopropylsulfa…

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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	9.51	-81.89	1	9	-1	139	493.517	7	↓ MOL2 SDF SMILES Flexibase

13280232

Analogs

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Popular Name: N'-[(Z)-[1,3-dioxo-2-(2-pyridyl)-4-isoquinolylidene]methyl]pyridine-3-carbohydrazide N'-[(Z)-[1,3-dioxo-2-(2-pyridyl)…

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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)	1.29	7.02	-30.74	2	8	0	106	385.383	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.29	7.32	-40.36	3	8	1	107	386.391	4	↓ MOL2 SDF SMILES Flexibase

13424555

Analogs

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Popular Name: (4Z)-4-[[[4-(trifluoromethoxy)phenyl]amino]methylene]-2-[2-(trifluoromethyl)phenyl]isoquinoline-1,3- (4Z)-4-[[[4-(trifluoromethoxy)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)	5.93	12.18	-18.83	1	5	0	60	492.375	6	↓ MOL2 SDF SMILES Flexibase

13424689

Analogs

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Popular Name: (4Z)-4-[[(6-methylindolo[1,2-c]quinazolin-12-yl)amino]methylene]-2-(p-tolyl)isoquinoline-1,3-dione (4Z)-4-[[(6-methylindolo[1,2-c]q…

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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	17.62	-19.41	1	6	0	68	508.581	3	↓ MOL2 SDF SMILES Flexibase

13424690

Analogs

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Popular Name: (4Z)-4-[[(5-chloro-2-dimethylamino-phenyl)amino]methylene]-2-(3,4-dimethylphenyl)isoquinoline-1,3-di (4Z)-4-[[(5-chloro-2-dimethylami…

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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	14.35	-14.84	1	5	0	54	445.95	4	↓ MOL2 SDF SMILES Flexibase

13424691

Analogs

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Popular Name: (4Z)-4-[[[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]amino]methylene]-2-(3,4-dimethylphenyl)isoquinol (4Z)-4-[[[5-chloro-2-(4-methylpi…

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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)	5.54	16.1	-46.48	2	6	1	59	502.038	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.54	13.74	-14.93	1	6	0	58	501.03	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.54	13.76	-14.22	1	6	0	58	501.03	4	↓ MOL2 SDF SMILES Flexibase

13425583

Analogs

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Popular Name: (4Z)-4-[[(4-ethoxy-2-nitro-phenyl)amino]methylene]-2-phenyl-isoquinoline-1,3-dione (4Z)-4-[[(4-ethoxy-2-nitro-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)	4.22	12.42	-27.77	1	8	0	106	429.432	6	↓ MOL2 SDF SMILES Flexibase

13425584

Analogs

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Popular Name: (4Z)-4-[[(2,4-dimethylphenyl)amino]methylene]-2-[3-(trifluoromethyl)phenyl]isoquinoline-1,3-dione (4Z)-4-[[(2,4-dimethylphenyl)ami…

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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)	5.81	13.75	-14.03	1	4	0	51	436.433	4	↓ MOL2 SDF SMILES Flexibase

13426629

Analogs

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Popular Name: (4Z)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-imidazol-1-ylphenyl)methylene]isoquinoline-1,3-dione (4Z)-2-(1,3-benzodioxol-5-ylmeth…

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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)	3.57	13.5	-17.25	0	7	0	75	449.466	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.57	14.01	-45.96	1	7	1	77	450.474	4	↓ MOL2 SDF SMILES Flexibase

13428711

Analogs

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Popular Name: (4Z)-2-(1,3-benzodioxol-5-ylmethyl)-4-(2-pyridylmethylene)isoquinoline-1,3-dione (4Z)-2-(1,3-benzodioxol-5-ylmeth…

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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)	3.07	9.88	-15.22	0	6	0	70	384.391	3	↓ MOL2 SDF SMILES Flexibase

13429314

Analogs

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Popular Name: (4Z)-2-(2,4-dimethylphenyl)-4-[[(2-methylimidazo[1,2-c]phthalazin-6-yl)amino]methylene]isoquinoline- (4Z)-2-(2,4-dimethylphenyl)-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)	5.25	16.07	-17.54	1	7	0	81	473.536	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.25	16.5	-40.08	2	7	1	83	474.544	3	↓ MOL2 SDF SMILES Flexibase

13429318

Analogs

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Popular Name: (4Z)-4-[[(2-methylimidazo[1,2-c]phthalazin-6-yl)amino]methylene]-2-(p-tolyl)isoquinoline-1,3-dione (4Z)-4-[[(2-methylimidazo[1,2-c]…

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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	15.12	-23.17	1	7	0	81	459.509	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.66	15.46	-39.86	2	7	1	83	460.517	3	↓ MOL2 SDF SMILES Flexibase

13430169

Analogs

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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)	5.54	15.55	-14.71	2	8	0	106	520.589	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.71	15.99	-42.57	3	8	1	111	521.597	6	↓ MOL2 SDF SMILES Flexibase

57996441

Analogs

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Popular Name: (4Z)-4-[[4-(methylamino)-3-nitro-phenyl]methylene]isoquinoline-1,3-dione (4Z)-4-[[4-(methylamino)-3-nitro…

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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)	2.43	6.05	-13.53	2	7	0	108	323.308	3	↓ MOL2 SDF SMILES Flexibase

58305071

Analogs

15662049

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Popular Name: 2-[4-[(Z)-(1,3-dioxo-4-isoquinolylidene)methyl]-2-methoxy-phenoxy]-N-methyl-acetamide 2-[4-[(Z)-(1,3-dioxo-4-isoquinol…

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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)	1.44	4.95	-22.88	2	7	0	97	366.373	5	↓ MOL2 SDF SMILES Flexibase

58340742

Analogs

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Popular Name: (4E)-4-[[4-(difluoromethoxy)-3-ethoxy-phenyl]methylene]isoquinoline-1,3-dione (4E)-4-[[4-(difluoromethoxy)-3-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)	3.27	6.43	-11.27	1	5	0	68	359.328	5	↓ MOL2 SDF SMILES Flexibase

14241885

Analogs

33039493

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Popular Name: N-[4-[(Z)-[2-(o-tolyl)-1,3-dioxo-4-isoquinolylidene]methyl]thiazol-2-yl]-N-phenyl-acetamide N-[4-[(Z)-[2-(o-tolyl)-1,3-dioxo…

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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)	5.10	14.6	-22.94	0	6	0	72	479.561	4	↓ MOL2 SDF SMILES Flexibase

62929937

Analogs

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Popular Name: (4E)-4-[[[(1R)-1-(3-ethoxyphenyl)ethyl]amino]methylene]isoquinoline-1,3-dione (4E)-4-[[[(1R)-1-(3-ethoxyphenyl…

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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)	3.23	7.27	-13.27	2	5	0	71	336.391	5	↓ MOL2 SDF SMILES Flexibase

62929947

Analogs

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Popular Name: 1-(3,5-difluorophenyl)-3-[[(Z)-(1,3-dioxo-4-isoquinolylidene)methyl]amino]urea 1-(3,5-difluorophenyl)-3-[[(Z)-(…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.23	4.35	-15.97	4	7	0	103	358.304	3	↓ MOL2 SDF SMILES Flexibase

55006336

Analogs

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Popular Name: (4E)-4-[[2-(difluoromethoxy)-5-nitro-anilino]methylene]isoquinoline-1,3-dione (4E)-4-[[2-(difluoromethoxy)-5-n…

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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)	3.06	6.19	-14.8	2	8	0	117	375.287	5	↓ MOL2 SDF SMILES Flexibase

55006397

Analogs

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Popular Name: (4Z)-4-[[[(2S)-2-(azepan-1-yl)propyl]amino]methylene]isoquinoline-1,3-dione (4Z)-4-[[[(2S)-2-(azepan-1-yl)pr…

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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)	2.64	7.36	-48.3	3	5	1	66	328.436	4	↓ MOL2 SDF SMILES Flexibase

55006398

Analogs

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Popular Name: (4Z)-4-[[[(2R)-2-(azepan-1-yl)propyl]amino]methylene]isoquinoline-1,3-dione (4Z)-4-[[[(2R)-2-(azepan-1-yl)pr…

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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)	2.64	7.39	-47.73	3	5	1	66	328.436	4	↓ MOL2 SDF SMILES Flexibase

55006609

Analogs

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Popular Name: 3-[[(Z)-(1,3-dioxo-4-isoquinolylidene)methyl]amino]-N-propyl-benzamide 3-[[(Z)-(1,3-dioxo-4-isoquinolyl…

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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)	2.61	5.66	-22.31	3	6	0	91	349.39	5	↓ MOL2 SDF SMILES Flexibase

55006703

Analogs

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Popular Name: (4E)-4-[[[1-(2-pyridyl)-4-piperidyl]amino]methylene]isoquinoline-1,3-dione (4E)-4-[[[1-(2-pyridyl)-4-piperi…

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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)	2.08	7.72	-47.97	3	6	1	79	349.414	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.08	7.19	-18.13	2	6	0	78	348.406	3	↓ MOL2 SDF SMILES Flexibase

55006831

Analogs

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Popular Name: (4Z)-4-[[3-methyl-2-(pyrrolidine-1-carbonyl)anilino]methylene]isoquinoline-1,3-dione (4Z)-4-[[3-methyl-2-(pyrrolidine…

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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)	2.28	7.76	-13.1	2	6	0	82	375.428	3	↓ MOL2 SDF SMILES Flexibase

55006900

Analogs

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Popular Name: N-[3-[[(Z)-(1,3-dioxo-4-isoquinolylidene)methyl]amino]-4-methyl-phenyl]cyclopropanecarboxamide N-[3-[[(Z)-(1,3-dioxo-4-isoquino…

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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)	2.99	7.05	-17.64	3	6	0	91	361.401	4	↓ MOL2 SDF SMILES Flexibase

55007169

Analogs

26526302

Draw Identity 99% 90% 80% 70%

Popular Name: (4Z)-4-[[[3-(methoxymethyl)phenyl]methylamino]methylene]isoquinoline-1,3-dione (4Z)-4-[[[3-(methoxymethyl)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)	2.19	5.8	-17.31	2	5	0	71	322.364	5	↓ MOL2 SDF SMILES Flexibase

55007171

Analogs

26526376

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Popular Name: (4Z)-4-[[4-[(3S,5R)-3,5-dimethyl-1-piperidyl]butylamino]methylene]isoquinoline-1,3-dione (4Z)-4-[[4-[(3S,5R)-3,5-dimethyl…

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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)	3.06	8.98	-50.74	3	5	1	66	356.49	6	↓ MOL2 SDF SMILES Flexibase

55007172

Analogs

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Popular Name: (4Z)-4-[[4-[(3S,5S)-3,5-dimethyl-1-piperidyl]butylamino]methylene]isoquinoline-1,3-dione (4Z)-4-[[4-[(3S,5S)-3,5-dimethyl…

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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)	3.06	9	-49.99	3	5	1	66	356.49	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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