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)	2.35	5.86	-9.33	2	4	0	59	272.135	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.14	4.14	-42.11	2	4	-1	67	271.127	2	↓ MOL2 SDF SMILES Flexibase

35622965

Analogs

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Popular Name: 4-(1-phenyl-2-(4-phenylthiosemicarbazone)-3-methyl-1-phenyl-2-pyrazolin-5-one 4-(1-phenyl-2-(4-phenylthiosemic…

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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)	4.42	13.01	-15.02	2	6	0	69	427.533	7	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.42	13.1	-15.45	2	6	0	69	427.533	7	↓ MOL2 SDF SMILES Flexibase

17991274

Analogs

31350647

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Popular Name: Tartrazine Tartrazine

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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)	-2.52	-3.59	-162.83	1	13	-3	217	465.401	6	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	-2.52	-2.17	-152.38	1	13	-3	217	465.401	6	↓ MOL2 SDF SMILES Flexibase

17993324

Analogs

16607469
16607472

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Popular Name: 11-{4-nitrophenyl}-4,10-dimethyl-2,8-bis(4-methylphenyl)-2,3,8,9-tetraazadispiro[4.0.4.1]undeca-3,9-diene-1,7-dione 11-{4-nitrophenyl}-4,10-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)	5.16	15.99	-30.18	0	9	0	111	507.55	4	↓ MOL2 SDF SMILES Flexibase

19863905

Analogs

25585276

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Popular Name: (4S)-4-[(dibutylamino)methyl]-5-(2-hydroxyphenyl)-2-(4-methylbenzoyl)-4H-pyrazol-3-one (4S)-4-[(dibutylamino)methyl]-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)	5.73	13.48	-51.52	2	6	1	74	436.576	10	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	5.73	13.09	-47.04	2	6	1	74	436.576	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.73	14.25	-55.07	1	6	0	77	435.568	10	↓ MOL2 SDF SMILES Flexibase

19863943

Analogs

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Popular Name: (2E)-N-(2,6-dimethylphenyl)-2-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-2-(p-tolylsulfonylhydra (2E)-N-(2,6-dimethylphenyl)-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)	3.60	11.25	-50.77	1	9	-1	122	516.603	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.60	9.52	-51	1	9	-1	122	516.603	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.60	9.93	-19.02	2	9	0	120	517.611	7	↓ MOL2 SDF SMILES Flexibase

19997361

Analogs

9165742

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Popular Name: (5Z)-5-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylene]-1-(p-tolyl)-2-thioxo-hexahydropyrim (5Z)-5-[[(4R)-3-methyl-5-oxo-1-p…

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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)	2.86	9.28	-46.08	0	7	-1	91	417.47	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.40	10.35	-15.94	1	7	0	88	418.478	3	↓ MOL2 SDF SMILES Flexibase

12403894

Analogs

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Popular Name:

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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)	1.31	5.08	-73.04	3	8	-1	125	304.311	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.31	5.04	-46.49	3	8	-1	125	304.311	4	↓ MOL2 SDF SMILES Flexibase

22706633

Analogs

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Popular Name: (E)-N-[4-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylphenyl]-3-phenyl-prop-2-enami (E)-N-[4-[2-oxo-2-[(5-oxo-1-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)	4.08	12.24	-29.87	2	7	0	91	470.554	8	↓ MOL2 SDF SMILES Flexibase

22708360

Analogs

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Popular Name: 3-methyl-N-[4-[(1R)-1-methyl-2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylphenyl]ben 3-methyl-N-[4-[(1R)-1-methyl-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)	4.23	12.47	-24.38	2	7	0	91	472.57	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.42	10.73	-52.63	1	7	-1	97	471.562	7	↓ MOL2 SDF SMILES Flexibase

22708363

Analogs

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Popular Name: 3-methyl-N-[4-[(1S)-1-methyl-2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylphenyl]ben 3-methyl-N-[4-[(1S)-1-methyl-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)	4.23	12.35	-24.92	2	7	0	91	472.57	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.42	10.61	-51.85	1	7	-1	97	471.562	7	↓ MOL2 SDF SMILES Flexibase

22708366

Analogs

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Popular Name: 4-methyl-N-[4-[(1R)-1-methyl-2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylphenyl]ben 4-methyl-N-[4-[(1R)-1-methyl-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)	4.26	12.48	-24.17	2	7	0	91	472.57	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.44	10.74	-52.31	1	7	-1	97	471.562	7	↓ MOL2 SDF SMILES Flexibase

22708369

Analogs

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Popular Name: 4-methyl-N-[4-[(1S)-1-methyl-2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylphenyl]ben 4-methyl-N-[4-[(1S)-1-methyl-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)	4.26	12.37	-24.69	2	7	0	91	472.57	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.44	10.62	-51.58	1	7	-1	97	471.562	7	↓ MOL2 SDF SMILES Flexibase

22708378

Analogs

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Popular Name: (2R)-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-[4-[(2-phenylacetyl)amino]phenyl]sulfanyl-propanamide (2R)-N-(5-oxo-1-phenyl-4H-pyrazo…

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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)	3.90	12.19	-25.4	2	7	0	91	472.57	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.09	10.43	-53.08	1	7	-1	97	471.562	8	↓ MOL2 SDF SMILES Flexibase

22708383

Analogs

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Popular Name: (2S)-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-[4-[(2-phenylacetyl)amino]phenyl]sulfanyl-propanamide (2S)-N-(5-oxo-1-phenyl-4H-pyrazo…

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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)	3.90	12.18	-27.8	2	7	0	91	472.57	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.09	10.42	-57	1	7	-1	97	471.562	8	↓ MOL2 SDF SMILES Flexibase

22708386

Analogs

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Popular Name: 2-methyl-N-[4-[(1R)-1-methyl-2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylphenyl]ben 2-methyl-N-[4-[(1R)-1-methyl-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)	4.21	12.45	-23.42	2	7	0	91	472.57	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.39	10.69	-51.34	1	7	-1	97	471.562	7	↓ MOL2 SDF SMILES Flexibase

22708389

Analogs

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Popular Name: 2-methyl-N-[4-[(1S)-1-methyl-2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylphenyl]ben 2-methyl-N-[4-[(1S)-1-methyl-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)	4.21	12.44	-24.23	2	7	0	91	472.57	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.39	10.68	-50.79	1	7	-1	97	471.562	7	↓ MOL2 SDF SMILES Flexibase

22710553

Analogs

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Popular Name: N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-acetamide N-(5-oxo-1-phenyl-4H-pyrazol-3-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)	3.42	11.54	-29.3	2	8	0	100	474.542	9	↓ MOL2 SDF SMILES Flexibase

22710558

Analogs

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Popular Name: 4-methoxy-N-[4-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylphenyl]benzamide 4-methoxy-N-[4-[2-oxo-2-[(5-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)	3.50	10.36	-26.27	2	8	0	100	474.542	8	↓ MOL2 SDF SMILES Flexibase

22710562

Analogs

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Popular Name: 3-methoxy-N-[4-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylphenyl]benzamide 3-methoxy-N-[4-[2-oxo-2-[(5-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)	3.48	10.36	-28.17	2	8	0	100	474.542	8	↓ MOL2 SDF SMILES Flexibase

22712616

Analogs

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Popular Name: 4-fluoro-N-[4-[(1R)-1-methyl-2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylphenyl]ben 4-fluoro-N-[4-[(1R)-1-methyl-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)	3.97	11.56	-28.62	2	7	0	91	476.533	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.16	9.81	-49.41	1	7	-1	97	475.525	7	↓ MOL2 SDF SMILES Flexibase

22712620

Analogs

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Popular Name: 4-fluoro-N-[4-[(1S)-1-methyl-2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylphenyl]ben 4-fluoro-N-[4-[(1S)-1-methyl-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)	3.97	11.56	-26.54	2	7	0	91	476.533	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.16	9.8	-46.41	1	7	-1	97	475.525	7	↓ MOL2 SDF SMILES Flexibase

22712624

Analogs

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Popular Name: 2-fluoro-N-[4-[(1R)-1-methyl-2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylphenyl]ben 2-fluoro-N-[4-[(1R)-1-methyl-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)	3.92	11.59	-33.8	2	7	0	91	476.533	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.11	9.83	-55.45	1	7	-1	97	475.525	7	↓ MOL2 SDF SMILES Flexibase

22712629

Analogs

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Popular Name: 2-fluoro-N-[4-[(1S)-1-methyl-2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylphenyl]ben 2-fluoro-N-[4-[(1S)-1-methyl-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)	3.92	11.57	-31.13	2	7	0	91	476.533	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.11	9.82	-51.52	1	7	-1	97	475.525	7	↓ MOL2 SDF SMILES Flexibase

22715486

Analogs

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Popular Name: 3-chloro-N-[4-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylphenyl]benzamide 3-chloro-N-[4-[2-oxo-2-[(5-oxo-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)	4.10	11.55	-31.33	2	7	0	91	478.961	7	↓ MOL2 SDF SMILES Flexibase

22717308

Analogs

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Popular Name: 2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)acetamide 2-[4-(benzenesulfonamido)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)	3.32	8.96	-29.07	2	8	0	108	480.571	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.32	8.99	-63.61	1	8	-1	110	479.563	8	↓ MOL2 SDF SMILES Flexibase

22741904

Analogs

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Popular Name: (2R)-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanyl-propan (2R)-N-(5-oxo-1-phenyl-4H-pyrazo…

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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)	4.45	12.7	-24.72	2	7	0	91	484.581	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.63	10.95	-52.5	1	7	-1	97	483.573	8	↓ MOL2 SDF SMILES Flexibase

22741908

Analogs

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Popular Name: (2S)-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanyl-propan (2S)-N-(5-oxo-1-phenyl-4H-pyrazo…

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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)	4.45	12.7	-26.99	2	7	0	91	484.581	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.63	10.94	-56.69	1	7	-1	97	483.573	8	↓ MOL2 SDF SMILES Flexibase

22741912

Analogs

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Popular Name: N-[4-[(1S)-2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]-1-phenyl-ethyl]sulfanylphenyl]cyclopropan N-[4-[(1S)-2-oxo-2-[(5-oxo-1-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)	4.19	12.74	-23.27	2	7	0	91	484.581	8	↓ MOL2 SDF SMILES Flexibase

22741916

Analogs

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Popular Name: N-[4-[(1R)-2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]-1-phenyl-ethyl]sulfanylphenyl]cyclopropan N-[4-[(1R)-2-oxo-2-[(5-oxo-1-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)	4.19	12.73	-23.76	2	7	0	91	484.581	8	↓ MOL2 SDF SMILES Flexibase

22744477

Analogs

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Popular Name: N-[4-[(1R)-2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]-1-phenyl-ethyl]sulfanylphenyl]butanamide N-[4-[(1R)-2-oxo-2-[(5-oxo-1-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)	4.75	12.73	-23.8	2	7	0	91	486.597	9	↓ MOL2 SDF SMILES Flexibase

22744481

Analogs

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Popular Name: N-[4-[(1S)-2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]-1-phenyl-ethyl]sulfanylphenyl]butanamide N-[4-[(1S)-2-oxo-2-[(5-oxo-1-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)	4.75	12.74	-23.36	2	7	0	91	486.597	9	↓ MOL2 SDF SMILES Flexibase

22744531

Analogs

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Popular Name: N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-[4-(2-thienylsulfonylamino)phenyl]sulfanyl-acetamide N-(5-oxo-1-phenyl-4H-pyrazol-3-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)	3.27	7.97	-63.33	1	8	-1	110	485.592	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.27	7.94	-29.31	2	8	0	108	486.6	8	↓ MOL2 SDF SMILES Flexibase

22746477

Analogs

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Popular Name: 4-methoxy-N-[4-[(1S)-1-methyl-2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylphenyl]be 4-methoxy-N-[4-[(1S)-1-methyl-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)	3.87	10.8	-27.45	2	8	0	100	488.569	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.05	9.05	-48.13	1	8	-1	106	487.561	8	↓ MOL2 SDF SMILES Flexibase

22746482

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methoxy-N-[4-[(1R)-1-methyl-2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylphenyl]be 4-methoxy-N-[4-[(1R)-1-methyl-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)	3.87	10.81	-29.45	2	8	0	100	488.569	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.05	9.06	-51.04	1	8	-1	106	487.561	8	↓ MOL2 SDF SMILES Flexibase

22746490

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methoxy-N-[4-[(1S)-1-methyl-2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylphenyl]be 3-methoxy-N-[4-[(1S)-1-methyl-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)	3.84	10.79	-29.71	2	8	0	100	488.569	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.03	9.04	-49.96	1	8	-1	106	487.561	8	↓ MOL2 SDF SMILES Flexibase

22746495

Analogs

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Popular Name: 3-methoxy-N-[4-[(1R)-1-methyl-2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylphenyl]be 3-methoxy-N-[4-[(1R)-1-methyl-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)	3.84	10.79	-32.21	2	8	0	100	488.569	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.03	9.04	-53.76	1	8	-1	106	487.561	8	↓ MOL2 SDF SMILES Flexibase

22746513

Analogs

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Popular Name: (2R)-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-propanamide (2R)-N-(5-oxo-1-phenyl-4H-pyrazo…

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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)	3.78	11.99	-27.91	2	8	0	100	488.569	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.96	10.24	-56.07	1	8	-1	106	487.561	9	↓ MOL2 SDF SMILES Flexibase

22746517

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-propanamide (2S)-N-(5-oxo-1-phenyl-4H-pyrazo…

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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)	3.78	11.99	-30.75	2	8	0	100	488.569	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.96	10.23	-61.14	1	8	-1	106	487.561	9	↓ MOL2 SDF SMILES Flexibase

22747479

Analogs

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Popular Name: 4-nitro-N-[4-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylphenyl]benzamide 4-nitro-N-[4-[2-oxo-2-[(5-oxo-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)	3.40	11.75	-32.33	2	10	0	137	489.513	8	↓ MOL2 SDF SMILES Flexibase

22747483

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-nitro-N-[4-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylphenyl]benzamide 3-nitro-N-[4-[2-oxo-2-[(5-oxo-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)	3.38	11.73	-37.86	2	10	0	137	489.513	8	↓ MOL2 SDF SMILES Flexibase

22751331

Analogs

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Popular Name: 2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)acetamide 2-[4-[[2-(4-chlorophenyl)acetyl]…

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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	12.25	-27.34	2	7	0	91	492.988	8	↓ MOL2 SDF SMILES Flexibase

22751338

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-N-[4-[(1R)-1-methyl-2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylphenyl]ben 3-chloro-N-[4-[(1R)-1-methyl-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)	4.46	12	-30.47	2	7	0	91	492.988	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.65	10.26	-51.44	1	7	-1	97	491.98	7	↓ MOL2 SDF SMILES Flexibase

22751343

Analogs

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Popular Name: 3-chloro-N-[4-[(1S)-1-methyl-2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylphenyl]ben 3-chloro-N-[4-[(1S)-1-methyl-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)	4.46	12	-28.01	2	7	0	91	492.988	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.65	10.24	-47.84	1	7	-1	97	491.98	7	↓ MOL2 SDF SMILES Flexibase

22753615

Analogs

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Popular Name: N-[4-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylphenyl]naphthalene-2-carboxamide N-[4-[2-oxo-2-[(5-oxo-1-phenyl-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)	4.63	13.31	-30.93	2	7	0	91	494.576	7	↓ MOL2 SDF SMILES Flexibase

22753686

Analogs

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Popular Name: N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-[4-(p-tolylsulfonylamino)phenyl]sulfanyl-acetamide N-(5-oxo-1-phenyl-4H-pyrazol-3-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)	3.77	9.55	-29.25	2	8	0	108	494.598	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.77	9.67	-63.65	1	8	-1	110	493.59	8	↓ MOL2 SDF SMILES Flexibase

22753691

Analogs

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Popular Name: (2R)-2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)propanamide (2R)-2-[4-(benzenesulfonamido)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)	3.68	9.41	-27.54	2	8	0	108	494.598	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.87	7.7	-110.36	0	8	-2	116	492.582	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.68	9.45	-66.71	1	8	-1	110	493.59	8	↓ MOL2 SDF SMILES Flexibase

22753696

Analogs

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Popular Name: (2S)-2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)propanamide (2S)-2-[4-(benzenesulfonamido)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)	3.68	9.4	-25.52	2	8	0	108	494.598	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.87	7.7	-110.28	0	8	-2	116	492.582	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.87	7.65	-44.52	1	8	-1	114	493.59	8	↓ MOL2 SDF SMILES Flexibase

54433467

Analogs

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Popular Name: 2-[(4R)-1-(2-dimethylaminoethyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetic 2-[(4R)-1-(2-dimethylaminoethyl)…

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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	5.91	-65.5	1	6	0	77	227.264	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.27	3.39	-53.13	0	6	-1	76	226.256	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.27	3.44	-52.94	0	6	-1	76	226.256	5	↓ MOL2 SDF SMILES Flexibase

54433482

Analogs

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Popular Name: 3-[(4R)-1-(2-dimethylaminoethyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]propanoic 3-[(4R)-1-(2-dimethylaminoethyl)…

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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)	0.00	5.86	-66.07	1	6	0	77	241.291	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.00	3.38	-49.75	0	6	-1	76	240.283	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 350 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=350&filter.purchasability=annotated

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<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "350"        

    });
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