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)	DL
Ref Reference (pH 7)	-0.59	0.74	-60.04	2	5	1	69	228.297	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.59	-0.2	-39.34	2	5	1	65	228.297	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.59	-0.63	-14.45	1	5	0	64	227.289	↓ MOL2 SDF SMILES Flexibase

54753555

Analogs

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Popular Name: dioxo(3-thienyl)BLAHone dioxo(3-thienyl)BLAHone

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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)	2.03	3.25	-16.98	1	5	0	80	338.435	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	1.51	-53.55	0	5	-1	83	337.427	1	↓ MOL2 SDF SMILES Flexibase

58521684

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)	2.90	6.11	-14.99	1	6	0	90	385.507	5	↓ MOL2 SDF SMILES Flexibase

58521713

Analogs

8727786

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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)	2.87	7.22	-17.57	1	6	0	90	407.513	6	↓ MOL2 SDF SMILES Flexibase

14802127

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)	2.45	5.66	-15.87	1	6	0	90	399.515	5	↓ MOL2 SDF SMILES Flexibase

14802157

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)	4.28	7.88	-15.52	1	6	0	90	487.983	5	↓ MOL2 SDF SMILES Flexibase

14802251

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)	4.08	9.14	-19.6	1	7	0	103	489.546	7	↓ MOL2 SDF SMILES Flexibase

62670093

Analogs

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Popular Name: 3-piperazin-1-yl-2,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazole 3-piperazin-1-yl-2,4,6,7-tetrahy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.58	0.29	-54.11	3	6	1	83	257.339	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.58	-0.92	-14.8	2	6	0	78	256.331	1	↓ MOL2 SDF SMILES Flexibase

69236459

Analogs

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Popular Name: N-[(5,5-dioxo-3,4,6,7-tetrahydrothiopyrano[3,4-d]imidazol-2-yl)methyl]-2-methyl-propan-2-amine N-[(5,5-dioxo-3,4,6,7-tetrahydro…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.66	1.28	-48.55	3	5	1	79	258.367	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.66	0.86	-30.09	2	5	0	78	257.359	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.66	0.05	-14.32	2	5	0	75	257.359	3	↓ MOL2 SDF SMILES Flexibase

69236560

Analogs

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Popular Name: N-[(5,5-dioxo-3,4,6,7-tetrahydrothiopyrano[3,4-d]imidazol-2-yl)methyl]-2-methyl-propan-1-amine N-[(5,5-dioxo-3,4,6,7-tetrahydro…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.60	1.77	-53.15	3	5	1	79	258.367	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.60	0.41	-12.88	2	5	0	75	257.359	4	↓ MOL2 SDF SMILES Flexibase

69236661

Analogs

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Popular Name: N-[(5,5-dioxo-3,4,6,7-tetrahydrothiopyrano[3,4-d]imidazol-2-yl)methyl]-2-methoxy-ethanamine N-[(5,5-dioxo-3,4,6,7-tetrahydro…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.54	-0.54	-53.4	3	6	1	89	260.339	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.54	-1.87	-16.51	2	6	0	84	259.331	5	↓ MOL2 SDF SMILES Flexibase

54930867

Analogs

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Popular Name: 6,6-dioxo-2,5,7,8-tetrahydrothiopyrano[4,3-c]pyridazin-3-one 6,6-dioxo-2,5,7,8-tetrahydrothio…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.10	-3.32	-51.91	0	5	-1	83	199.211	0	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.35	-1.47	-16.81	1	5	0	80	200.219	0	↓ MOL2 SDF SMILES Flexibase

54930891

Analogs

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Popular Name: 3-chloro-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazine 3-chloro-7,8-dihydro-5H-thiopyra…

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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)	1.00	0.6	-14.8	0	4	0	60	218.665	0	↓ MOL2 SDF SMILES Flexibase

54931022

Analogs

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Popular Name: 6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-amine 6,6-dioxo-7,8-dihydro-5H-thiopyr…

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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)	DL
Ref Reference (pH 7)	-0.19	-1.04	-15.8	2	5	0	86	199.235	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.19	-0.88	-42.04	3	5	1	87	200.243	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.19	-0.93	-41.88	3	5	1	87	200.243	↓ MOL2 SDF SMILES Flexibase

54931111

Analogs

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Popular Name: N-methyl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-amine N-methyl-6,6-dioxo-7,8-dihydro-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)	0.18	-0.14	-15.63	1	5	0	72	213.262	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.18	-0.03	-40.56	2	5	1	73	214.27	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.18	0.02	-39.81	2	5	1	73	214.27	1	↓ MOL2 SDF SMILES Flexibase

54931195

Analogs

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Popular Name: N-ethyl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-amine N-ethyl-6,6-dioxo-7,8-dihydro-5H…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.56	0.67	-15.15	1	5	0	72	227.289	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.56	0.84	-39.33	2	5	1	73	228.297	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.56	0.78	-40.39	2	5	1	73	228.297	2	↓ MOL2 SDF SMILES Flexibase

54931276

Analogs

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Popular Name: 6,6-dioxo-N-propyl-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-amine 6,6-dioxo-N-propyl-7,8-dihydro-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)	1.06	1.44	-14.84	1	5	0	72	241.316	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.06	1.6	-39.57	2	5	1	73	242.324	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.06	1.55	-40.44	2	5	1	73	242.324	3	↓ MOL2 SDF SMILES Flexibase

54931306

Analogs

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Popular Name: (6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-yl)hydrazine (6,6-dioxo-7,8-dihydro-5H-thiopy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.43	-1.22	-17.16	3	6	0	98	214.25	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.43	-1.11	-42.58	4	6	1	99	215.258	1	↓ MOL2 SDF SMILES Flexibase

55503945

Analogs

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Popular Name: (2-fluorophenyl)methyl-dioxo-BLAHone (2-fluorophenyl)methyl-dioxo-BLA…

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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)	2.50	5.2	-18.59	1	5	0	80	364.423	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.96	2.95	-53.79	0	5	-1	83	363.415	2	↓ MOL2 SDF SMILES Flexibase

41070300

Analogs

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Popular Name: N-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carboxa N-[(3R)-1,1-dioxothiolan-3-yl]-1…

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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)	-1.08	-2.14	-27.24	1	8	0	115	347.418	2	↓ MOL2 SDF SMILES Flexibase

41070302

Analogs

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Popular Name: N-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carboxa N-[(3S)-1,1-dioxothiolan-3-yl]-1…

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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)	-1.08	-2.12	-26.9	1	8	0	115	347.418	2	↓ MOL2 SDF SMILES Flexibase

41070304

Analogs

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Popular Name: N,N-diethyl-1-methyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carboxamide N,N-diethyl-1-methyl-5,5-dioxo-6…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.39	3.17	-20.5	0	6	0	72	285.369	3	↓ MOL2 SDF SMILES Flexibase

41070306

Analogs

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Popular Name: (1-methyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)-morpholino-methanone (1-methyl-5,5-dioxo-6,7-dihydro-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.51	0.77	-20.6	0	7	0	82	299.352	1	↓ MOL2 SDF SMILES Flexibase

41070308

Analogs

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Popular Name: N-(2-furylmethyl)-1-methyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carboxamide N-(2-furylmethyl)-1-methyl-5,5-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)	0.05	0.9	-20.33	1	7	0	94	309.347	3	↓ MOL2 SDF SMILES Flexibase

41070310

Analogs

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Popular Name: N-(4-cyanophenyl)-1-methyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carboxamide N-(4-cyanophenyl)-1-methyl-5,5-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)	0.85	3.07	-21.66	1	7	0	105	330.369	2	↓ MOL2 SDF SMILES Flexibase

41070312

Analogs

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Popular Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-c N-(2,3-dihydro-1,4-benzodioxin-6…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.60	1.84	-24.28	1	8	0	100	363.395	2	↓ MOL2 SDF SMILES Flexibase

41070314

Analogs

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Popular Name: N-cyclopropyl-1-methyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carboxamide N-cyclopropyl-1-methyl-5,5-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)	-0.24	0.65	-19.61	1	6	0	81	269.326	2	↓ MOL2 SDF SMILES Flexibase

41070316

Analogs

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Popular Name: 1-methyl-N-(o-tolyl)-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carboxamide 1-methyl-N-(o-tolyl)-5,5-dioxo-6…

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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)	1.50	3.55	-20.86	1	6	0	81	319.386	2	↓ MOL2 SDF SMILES Flexibase

41070317

Analogs

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Popular Name: N-(2-methoxyethyl)-1-methyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carboxamide N-(2-methoxyethyl)-1-methyl-5,5-…

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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)	-0.62	-1.14	-20.79	1	7	0	90	287.341	4	↓ MOL2 SDF SMILES Flexibase

41070319

Analogs

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Popular Name: [4-(furan-2-carbonyl)piperazin-1-yl]-(1-methyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-y [4-(furan-2-carbonyl)piperazin-1…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.18	3.13	-25.17	0	9	0	106	392.437	2	↓ MOL2 SDF SMILES Flexibase

41070321

Analogs

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Popular Name: 1-methyl-5,5-dioxo-N-(2-pyridylmethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carboxamide 1-methyl-5,5-dioxo-N-(2-pyridylm…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.37	0.93	-21.7	1	7	0	94	320.374	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.37	1.34	-47.02	2	7	1	95	321.382	3	↓ MOL2 SDF SMILES Flexibase

41070323

Analogs

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Popular Name: 1-methyl-5,5-dioxo-N-(3-pyridylmethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carboxamide 1-methyl-5,5-dioxo-N-(3-pyridylm…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.44	0.99	-21	1	7	0	94	320.374	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.44	1.46	-49.95	2	7	1	95	321.382	3	↓ MOL2 SDF SMILES Flexibase

41070325

Analogs

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Popular Name: [4-(2-fluorophenyl)piperazin-1-yl]-(1-methyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl) [4-(2-fluorophenyl)piperazin-1-y…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.35	5.77	-21.21	0	7	0	76	392.456	2	↓ MOL2 SDF SMILES Flexibase

41070327

Analogs

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Popular Name: [4-(4-fluorophenyl)piperazin-1-yl]-(1-methyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl) [4-(4-fluorophenyl)piperazin-1-y…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.39	5.3	-21.66	0	7	0	76	392.456	2	↓ MOL2 SDF SMILES Flexibase

41070329

Analogs

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Popular Name: 3,4-dihydro-1H-isoquinolin-2-yl-(1-methyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)met 3,4-dihydro-1H-isoquinolin-2-yl-…

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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)	1.03	5.31	-20.96	0	6	0	72	345.424	1	↓ MOL2 SDF SMILES Flexibase

41070331

Analogs

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Popular Name: (1-methyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)-(4-phenylpiperazin-1-yl)methanone (1-methyl-5,5-dioxo-6,7-dihydro-…

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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)	1.23	5.23	-20.91	0	7	0	76	374.466	2	↓ MOL2 SDF SMILES Flexibase

41070333

Analogs

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Popular Name: 1-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-car 1-methyl-N-(4-methyl-1,3-benzoth…

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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)	2.05	4.11	-23.08	1	7	0	94	376.463	2	↓ MOL2 SDF SMILES Flexibase

41070335

Analogs

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Popular Name: 1-methyl-5,5-dioxo-N-[(4-sulfamoylphenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carboxam 1-methyl-5,5-dioxo-N-[(4-sulfamo…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.51	-2.26	-26.98	3	9	0	141	398.466	4	↓ MOL2 SDF SMILES Flexibase

41070336

Analogs

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Popular Name: 1-methyl-5,5-dioxo-N-(8-quinolyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carboxamide 1-methyl-5,5-dioxo-N-(8-quinolyl…

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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)	1.05	3.24	-23.56	1	7	0	94	356.407	2	↓ MOL2 SDF SMILES Flexibase

41070338

Analogs

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Popular Name: N-[(3,4-dimethoxyphenyl)methyl]-1-methyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carbox N-[(3,4-dimethoxyphenyl)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)	0.44	1.97	-22.75	1	8	0	100	379.438	5	↓ MOL2 SDF SMILES Flexibase

41070340

Analogs

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Popular Name: N-[(4-fluorophenyl)methyl]-1-methyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carboxamide N-[(4-fluorophenyl)methyl]-1-met…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.96	2.84	-19.68	1	6	0	81	337.376	3	↓ MOL2 SDF SMILES Flexibase

41070342

Analogs

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Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carboxa N-(1,3-benzodioxol-5-ylmethyl)-1…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.69	1.44	-21.93	1	8	0	100	363.395	3	↓ MOL2 SDF SMILES Flexibase

41070344

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Popular Name: 1-methyl-N-[(5-methyl-2-furyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carboxami 1-methyl-N-[(5-methyl-2-furyl)me…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.27	1.69	-20.53	1	7	0	94	323.374	3	↓ MOL2 SDF SMILES Flexibase

41070346

Analogs

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Popular Name: N-(5-fluoro-2-methyl-phenyl)-5,5-dioxo-1-phenyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carboxami N-(5-fluoro-2-methyl-phenyl)-5,5…

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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)	2.91	6.9	-19.72	1	6	0	81	399.447	3	↓ MOL2 SDF SMILES Flexibase

41070348

Analogs

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Popular Name: N-(2,6-dimethylphenyl)-5,5-dioxo-1-phenyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carboxamide N-(2,6-dimethylphenyl)-5,5-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)	2.23	7.64	-18.28	1	6	0	81	395.484	3	↓ MOL2 SDF SMILES Flexibase

41070350

Analogs

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Popular Name: N-(4-cyanophenyl)-5,5-dioxo-1-phenyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carboxamide N-(4-cyanophenyl)-5,5-dioxo-1-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)	2.12	6.31	-19.28	1	7	0	105	392.44	3	↓ MOL2 SDF SMILES Flexibase

41070352

Analogs

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Popular Name: N-(2-methoxyethyl)-5,5-dioxo-1-(2-pyridyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carboxamide N-(2-methoxyethyl)-5,5-dioxo-1-(…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.18	1.96	-18.93	1	8	0	103	350.4	5	↓ MOL2 SDF SMILES Flexibase

41070354

Analogs

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Popular Name: 5,5-dioxo-1-(2-pyridyl)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazo 5,5-dioxo-1-(2-pyridyl)-N-[[(2S)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.57	3.16	-18.89	1	8	0	103	376.438	4	↓ MOL2 SDF SMILES Flexibase

41070356

Analogs

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Popular Name: 5,5-dioxo-1-(2-pyridyl)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazo 5,5-dioxo-1-(2-pyridyl)-N-[[(2R)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.57	3.19	-18.68	1	8	0	103	376.438	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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SQL Query Was

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