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ZINC Item

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21035127

Analogs

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Popular Name: N-(2-methoxy-5-methyl-phenyl)-4-methyl-2-pyrrolidin-1-yl-pyrimidine-5-carboxamide N-(2-methoxy-5-methyl-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)	2.90	7.17	-9.99	1	6	0	67	326.4	4	↓ MOL2 SDF SMILES Flexibase

15778072

Analogs

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Popular Name: N-(3-chloro-4-methoxy-phenyl)-4-methyl-2-pyrrolidin-1-yl-pyrimidine-5-carboxamide N-(3-chloro-4-methoxy-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)	3.13	6.91	-12.54	1	6	0	67	346.818	4	↓ MOL2 SDF SMILES Flexibase

15778074

Analogs

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Popular Name: N-(4-fluoro-2-methyl-phenyl)-4-methyl-2-pyrrolidin-1-yl-pyrimidine-5-carboxamide N-(4-fluoro-2-methyl-phenyl)-4-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)	3.01	7.97	-9.28	1	5	0	58	314.364	3	↓ MOL2 SDF SMILES Flexibase

39479206

Analogs

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Popular Name: 3-(1,3-benzodioxol-5-yl)-5-ethylsulfonyl-6,7-dihydro-4H-isoxazolo[4,5-c]pyridine 3-(1,3-benzodioxol-5-yl)-5-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)	1.75	3.49	-15.47	0	7	0	82	336.369	3	↓ MOL2 SDF SMILES Flexibase

21637755

Analogs

19714731
19714732

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Popular Name: 4-methyl-N-(2-morpholinoethyl)-2-pyrrolidin-1-yl-pyrimidine-5-carboxamide 4-methyl-N-(2-morpholinoethyl)-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)	0.65	2.39	-11.85	1	7	0	71	319.409	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.65	4.73	-51.35	2	7	1	72	320.417	5	↓ MOL2 SDF SMILES Flexibase

64152149

Analogs

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Popular Name: (3S)-1-methyl-3-[[6-methyl-4-(trifluoromethyl)-2-pyridyl]amino]pyrrolidin-2-one (3S)-1-methyl-3-[[6-methyl-4-(tr…

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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)	1.65	4.83	-12.06	1	4	0	45	273.258	3	↓ MOL2 SDF SMILES Flexibase

64152147

Analogs

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Popular Name: (3R)-1-methyl-3-[[6-methyl-4-(trifluoromethyl)-2-pyridyl]amino]pyrrolidin-2-one (3R)-1-methyl-3-[[6-methyl-4-(tr…

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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)	1.65	4.82	-11.69	1	4	0	45	273.258	3	↓ MOL2 SDF SMILES Flexibase

12303748

Analogs

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Popular Name: [6-(3-chlorophenyl)imidazo[2,1-b]thiazol-3-yl]-(4-methoxy-1-piperidyl)methanone [6-(3-chlorophenyl)imidazo[2,1-b…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.68	-1.08	-16.82	0	5	0	47	375.881	3	↓ MOL2 SDF SMILES Flexibase

15778076

Analogs

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Popular Name: N-(4-methoxyphenyl)-4-methyl-2-pyrrolidin-1-yl-pyrimidine-5-carboxamide N-(4-methoxyphenyl)-4-methyl-2-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)	2.52	6.18	-10.7	1	6	0	67	312.373	4	↓ MOL2 SDF SMILES Flexibase

72447170

Analogs

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Popular Name: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine N-[2-(4-ethyl-1,2,4-triazol-3-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)	2.42	11.33	-17.15	1	7	0	73	351.389	6	↓ MOL2 SDF SMILES Flexibase

19794940

Analogs

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Popular Name: (4-fluoro-2-methyl-phenyl)-[(3R)-3-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-piperidyl]methanone (4-fluoro-2-methyl-phenyl)-[(3R)…

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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)	1.54	5.39	-20.96	1	6	0	71	346.406	5	↓ MOL2 SDF SMILES Flexibase

19794941

Analogs

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Popular Name: (4-fluoro-2-methyl-phenyl)-[(3S)-3-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-piperidyl]methanone (4-fluoro-2-methyl-phenyl)-[(3S)…

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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)	1.54	5.53	-21.49	1	6	0	71	346.406	5	↓ MOL2 SDF SMILES Flexibase

72447172

Analogs

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Popular Name: 2-methyl-4-[4-[[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)-1-piperidyl]methyl]phenyl]butan-2-ol 2-methyl-4-[4-[[(3R)-3-(4-methyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.24	8.65	-12.01	1	5	0	54	342.487	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.24	10.88	-46.31	2	5	1	55	343.495	6	↓ MOL2 SDF SMILES Flexibase

72447171

Analogs

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Popular Name: 2-methyl-4-[4-[[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)-1-piperidyl]methyl]phenyl]butan-2-ol 2-methyl-4-[4-[[(3S)-3-(4-methyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.24	8.65	-11.74	1	5	0	54	342.487	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.24	10.88	-45.77	2	5	1	55	343.495	6	↓ MOL2 SDF SMILES Flexibase

3182759

Analogs

37868920

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Popular Name: keto(methyl)BLAHcarbonitrile keto(methyl)BLAHcarbonitrile

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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	2.35	-22.43	0	5	0	71	336.354	0	↓ MOL2 SDF SMILES Flexibase

12303759

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)	1.91	-0.33	-16.45	1	8	0	99	403.439	9	↓ MOL2 SDF SMILES Flexibase

72447173

Analogs

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Popular Name: N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-1-methyl-6-(4-pyridyl)pyrazolo[3,4-d]pyrimidin-4-amine N-[3-(3,5-dimethyl-1,2,4-triazol…

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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)	0.49	8.54	-17.49	1	9	0	99	363.429	6	↓ MOL2 SDF SMILES Flexibase

8608726

Analogs

21637885
21638058
21638211
21638568
21638633

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Popular Name: N-(4-acetylphenyl)-4-methyl-2-pyrrolidin-1-yl-pyrimidine-5-carboxamide N-(4-acetylphenyl)-4-methyl-2-py…

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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)	2.37	9.13	-12.5	1	6	0	75	324.384	4	↓ MOL2 SDF SMILES Flexibase

12303761

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)	3.32	8.99	-16.48	1	6	0	76	366.845	7	↓ MOL2 SDF SMILES Flexibase

12303763

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)	3.32	-0.23	-15.75	1	6	0	76	366.845	7	↓ MOL2 SDF SMILES Flexibase

40761987

Analogs

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Popular Name: 5-benzamido-1-methyl-N-(2-pyrazol-1-ylethyl)pyrazole-3-carboxamide 5-benzamido-1-methyl-N-(2-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)	0.91	5.12	-23.54	2	8	0	94	338.371	6	↓ MOL2 SDF SMILES Flexibase

40761906

Analogs

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Popular Name: 5-benzamido-1-methyl-N-(2-thienylmethyl)pyrazole-3-carboxamide 5-benzamido-1-methyl-N-(2-thieny…

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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)	2.13	6.25	-17.27	2	6	0	76	340.408	5	↓ MOL2 SDF SMILES Flexibase

40761617

Analogs

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Popular Name: 5-benzamido-1-methyl-N-phenyl-pyrazole-3-carboxamide 5-benzamido-1-methyl-N-phenyl-py…

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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)	2.53	7.04	-18.46	2	6	0	76	320.352	4	↓ MOL2 SDF SMILES Flexibase

40761778

Analogs

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Popular Name: N-[2-methyl-5-(4-methylpiperidine-1-carbonyl)pyrazol-3-yl]benzamide N-[2-methyl-5-(4-methylpiperidin…

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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	8.13	-18.24	1	6	0	67	326.4	3	↓ MOL2 SDF SMILES Flexibase

19794945

Analogs

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Popular Name: 4-[5-[(2-methylbenzoyl)amino]pyrazol-1-yl]-N-phenyl-piperidine-1-carboxamide 4-[5-[(2-methylbenzoyl)amino]pyr…

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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	10.75	-22.71	2	7	0	79	403.486	4	↓ MOL2 SDF SMILES Flexibase

37868920

Analogs

3182759

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Popular Name: oxoBLAHcarbonitrile oxoBLAHcarbonitrile

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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)	3.70	11.13	-23.44	0	5	0	71	322.327	0	↓ MOL2 SDF SMILES Flexibase

72447174

Analogs

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Popular Name: [(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,3-d [(4aR,7aS)-1-(3-methylbut-2-enyl…

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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)	1.73	4.3	-14.37	0	6	0	67	390.505	3	↓ MOL2 SDF SMILES Flexibase

15778082

Analogs

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Popular Name: N-(4-bromophenyl)-4-methyl-2-pyrrolidin-1-yl-pyrimidine-5-carboxamide N-(4-bromophenyl)-4-methyl-2-pyr…

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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)	3.28	7.68	-8.99	1	5	0	58	361.243	3	↓ MOL2 SDF SMILES Flexibase

19794946

Analogs

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Popular Name: 2-methyl-N-[(2S)-4-oxaspiro[4.4]nonan-2-yl]-4-oxo-3,1-benzoxazine-7-carboxamide 2-methyl-N-[(2S)-4-oxaspiro[4.4]…

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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)	2.25	4.88	-15.34	1	6	0	81	328.368	2	↓ MOL2 SDF SMILES Flexibase

19794947

Analogs

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Popular Name: 2-methyl-N-[(2R)-4-oxaspiro[4.4]nonan-2-yl]-4-oxo-3,1-benzoxazine-7-carboxamide 2-methyl-N-[(2R)-4-oxaspiro[4.4]…

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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)	2.25	4.81	-13.86	1	6	0	81	328.368	2	↓ MOL2 SDF SMILES Flexibase

19794948

Analogs

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Popular Name: N-(1H-imidazol-2-ylmethyl)-2-BLAHyl-acetamide N-(1H-imidazol-2-ylmethyl)-2-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	8.49	-13.66	2	4	0	58	331.419	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	8.92	-40.91	3	4	1	59	332.427	4	↓ MOL2 SDF SMILES Flexibase

40745827

Analogs

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Popular Name: 5-(furan-2-carbonylamino)-1-methyl-N-(2-thienylmethyl)pyrazole-3-carboxamide 5-(furan-2-carbonylamino)-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)	1.39	4.26	-15.56	2	7	0	89	330.369	5	↓ MOL2 SDF SMILES Flexibase

15778084

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)	2.64	7.71	-11.98	1	7	0	84	340.383	5	↓ MOL2 SDF SMILES Flexibase

40745717

Analogs

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Popular Name: N-cyclohexyl-5-(furan-2-carbonylamino)-1-methyl-pyrazole-3-carboxamide N-cyclohexyl-5-(furan-2-carbonyl…

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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)	2.00	4.86	-16.01	2	7	0	89	316.361	4	↓ MOL2 SDF SMILES Flexibase

40745703

Analogs

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Popular Name: 5-(furan-2-carbonylamino)-N-(3-methoxyphenyl)-1-methyl-pyrazole-3-carboxamide 5-(furan-2-carbonylamino)-N-(3-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)	1.82	4.35	-19.87	2	8	0	98	340.339	5	↓ MOL2 SDF SMILES Flexibase

57279294

Analogs

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Popular Name: 5-(furan-2-carbonylamino)-1-methyl-N-(6-methyl-2-pyridyl)pyrazole-3-carboxamide 5-(furan-2-carbonylamino)-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)	0.94	5.34	-21.5	2	8	0	102	325.328	4	↓ MOL2 SDF SMILES Flexibase

57279299

Analogs

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Popular Name: N-[5-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-2-methyl-pyrazol-3-yl]furan-2-carboxamide N-[5-[(3R,5R)-3,5-dimethylpiperi…

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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)	1.96	6.95	-16.29	1	7	0	80	330.388	3	↓ MOL2 SDF SMILES Flexibase

57279298

Analogs

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Popular Name: N-[5-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-2-methyl-pyrazol-3-yl]furan-2-carboxamide N-[5-[(3S,5S)-3,5-dimethylpiperi…

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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)	1.96	6.98	-16.37	1	7	0	80	330.388	3	↓ MOL2 SDF SMILES Flexibase

72447176

Analogs

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Popular Name: 2-[(3R)-4-(5-ethylthiophene-3-carbonyl)morpholin-3-yl]-1-thiomorpholino-ethanone 2-[(3R)-4-(5-ethylthiophene-3-ca…

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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)	2.35	8.05	-12.13	0	5	0	50	368.524	4	↓ MOL2 SDF SMILES Flexibase

72447175

Analogs

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Popular Name: 2-[(3S)-4-(5-ethylthiophene-3-carbonyl)morpholin-3-yl]-1-thiomorpholino-ethanone 2-[(3S)-4-(5-ethylthiophene-3-ca…

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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)	2.35	8.11	-12.58	0	5	0	50	368.524	4	↓ MOL2 SDF SMILES Flexibase

21637768

Analogs

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Popular Name: N-[2-(3,5-dimethylisoxazol-4-yl)ethyl]-4-methyl-2-pyrrolidin-1-yl-pyrimidine-5-carboxamide N-[2-(3,5-dimethylisoxazol-4-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)	1.43	6.49	-16.28	1	7	0	84	329.404	5	↓ MOL2 SDF SMILES Flexibase

23429890

Analogs

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Popular Name: N-(2-methylpyrazol-3-yl)-2-[4-propyl-3-(3-pyridyl)pyrazol-1-yl]acetamide N-(2-methylpyrazol-3-yl)-2-[4-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)	1.60	7.02	-24.35	1	7	0	78	324.388	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.60	7.46	-50.44	2	7	1	79	325.396	6	↓ MOL2 SDF SMILES Flexibase

15778086

Analogs

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Popular Name: N-(3-bromophenyl)-4-methyl-2-pyrrolidin-1-yl-pyrimidine-5-carboxamide N-(3-bromophenyl)-4-methyl-2-pyr…

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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	7.67	-10.48	1	5	0	58	361.243	3	↓ MOL2 SDF SMILES Flexibase

12303785

Analogs

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Popular Name: 5-(2-fluorophenyl)-N-[(1R)-1-(2-methoxyphenyl)ethyl]-N-methyl-1,2,4-triazin-3-amine 5-(2-fluorophenyl)-N-[(1R)-1-(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)	3.46	2.98	-13.13	0	5	0	51	338.386	5	↓ MOL2 SDF SMILES Flexibase

12303788

Analogs

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Popular Name: 5-(2-fluorophenyl)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-N-methyl-1,2,4-triazin-3-amine 5-(2-fluorophenyl)-N-[(1S)-1-(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)	3.46	2.9	-13.19	0	5	0	51	338.386	5	↓ MOL2 SDF SMILES Flexibase

3182792

Analogs

40162589
43191247

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Popular Name: 1-(3,4-dichlorophenyl)-3-[3-(dimethylamino)phenyl]urea 1-(3,4-dichlorophenyl)-3-[3-(dim…

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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)	4.50	-1.62	-11.69	2	4	0	44	324.211	3	↓ MOL2 SDF SMILES Flexibase

39479208

Analogs

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Popular Name: N-(3-amino-3-oxo-propyl)-2-[benzyl(methyl)amino]indane-2-carboxamide N-(3-amino-3-oxo-propyl)-2-[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)	1.70	4.48	-14.99	3	5	0	75	351.45	7	↓ MOL2 SDF SMILES Flexibase

57279295

Analogs

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Popular Name: N-[5-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]-2-methyl-pyrazol-3-yl]furan-2-carboxamide N-[5-[(3S,5R)-3,5-dimethylpiperi…

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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)	1.96	6.71	-16.35	1	7	0	80	330.388	3	↓ MOL2 SDF SMILES Flexibase

57279305

Analogs

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Popular Name: N-[2-methyl-5-[(3S)-3-methylpiperidine-1-carbonyl]pyrazol-3-yl]furan-2-carboxamide N-[2-methyl-5-[(3S)-3-methylpipe…

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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)	1.48	6.14	-16.53	1	7	0	80	316.361	3	↓ MOL2 SDF SMILES Flexibase

57279303

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-methyl-5-[(3R)-3-methylpiperidine-1-carbonyl]pyrazol-3-yl]furan-2-carboxamide N-[2-methyl-5-[(3R)-3-methylpipe…

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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)	1.48	6.16	-16.68	1	7	0	80	316.361	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

page.format = targets
page.num = 1
catalog.name = mcule
filter.purchasability = purchasable

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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  WHERE c.free = 1 AND c.short_name LIKE 'mcule' AND ci.sub_id_fk IN (SELECT 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  WHERE c.free = 1 AND c.purchasable IN (1,2,4,5)   )    LIMIT 50

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
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        "catalog.name": "mcule"        

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