ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

645

Analogs

2020088

Draw Identity 99% 90% 80% 70%

Popular Name: Piroctone Olamine Piroctone Olamine

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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	8.54	-55.57	0	3	-1	45	236.335	4	↓ MOL2 SDF SMILES Flexibase

751768

Analogs

1237279

Draw Identity 99% 90% 80% 70%

Popular Name: 8-benzyl-2-(benzylamino)-6-bromo-4-methyl-pyrido[2,3-d]pyrimidin-7-one 8-benzyl-2-(benzylamino)-6-bromo…

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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)	4.92	-1.1	-10.05	1	5	0	59	435.325	5	↓ MOL2 SDF SMILES Flexibase

5561587

Analogs

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Popular Name: 4-(2-hydroxypropylamino)-1-methyl-3-nitro-quinolin-2-one 4-(2-hydroxypropylamino)-1-methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.38	-1.58	-18.68	2	7	0	100	277.28	4	↓ MOL2 SDF SMILES Flexibase

5561591

Analogs

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Popular Name: 4-(2-hydroxypropylamino)-1-methyl-3-nitro-quinolin-2-one 4-(2-hydroxypropylamino)-1-methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.38	-1.64	-21.76	2	7	0	100	277.28	4	↓ MOL2 SDF SMILES Flexibase

5561674

Analogs

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Popular Name: 1-methyl-4-(4-methyl-1-piperidyl)-3-nitro-quinolin-2-one 1-methyl-4-(4-methyl-1-piperidyl…

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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)	3.04	1.82	-19.66	0	6	0	71	301.346	2	↓ MOL2 SDF SMILES Flexibase

5561928

Analogs

4264098

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-4-(4-ethylpiperazin-1-yl)-3-nitro-quinolin-2-one 1-ethyl-4-(4-ethylpiperazin-1-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)	2.54	1.96	-62.08	1	7	1	75	331.396	4	↓ MOL2 SDF SMILES Flexibase

5562120

Analogs

3958335

Draw Identity 99% 90% 80% 70%

Popular Name: 4-allylamino-1-methyl-3-nitro-quinolin-2-one 4-allylamino-1-methyl-3-nitro-qu…

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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)	2.29	1.44	-19.98	1	6	0	79	259.265	4	↓ MOL2 SDF SMILES Flexibase

5562992

Analogs

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Popular Name: 3-[(4-chlorophenyl)methylaminomethyl]-7-phenyl-9-tert-butyl-5,7,8-triazabicyclo[4.3.0]nona-2,5,9-tri 3-[(4-chlorophenyl)methylaminome…

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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)	5.24	-2.25	-53.86	3	5	1	67	421.952	6	↓ MOL2 SDF SMILES Flexibase

5562996

Analogs

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Popular Name: 7-phenyl-9-tert-butyl-3-(2-thienylmethylaminomethyl)-5,7,8-triazabicyclo[4.3.0]nona-2,5,9-trien-4-on 7-phenyl-9-tert-butyl-3-(2-thien…

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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	-2.91	-48.02	3	5	1	67	393.536	6	↓ MOL2 SDF SMILES Flexibase

5563000

Analogs

1238155

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(benzo[1,3]dioxol-5-ylaminomethyl)-7-phenyl-9-tert-butyl-5,7,8-triazabicyclo[4.3.0]nona-2,5,9-trie 3-(benzo[1,3]dioxol-5-ylaminomet…

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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	9.27	-13.44	2	7	0	81	416.481	5	↓ MOL2 SDF SMILES Flexibase

5563310

Analogs

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Popular Name: N-(3-bromophenyl)-2-hydroxy-1-isobutyl-4-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide N-(3-bromophenyl)-2-hydroxy-1-is…

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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	8.25	-61.14	1	5	-1	74	418.311	4	↓ MOL2 SDF SMILES Flexibase

5563500

Analogs

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Popular Name: 1-[(1,3-diphenylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-one 1-[(1,3-diphenylpyrazol-4-yl)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)	4.41	5.07	-14.99	0	4	0	39	395.384	5	↓ MOL2 SDF SMILES Flexibase

6051332

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9-butyl-8-hydroxy-3,5,7-trimethyl-3,5,7-triazabicyclo[4.4.0]deca-8,11-diene-2,4,10-trione 9-butyl-8-hydroxy-3,5,7-trimethy…

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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)	1.10	6.66	-49.01	0	7	-1	89	292.315	3	↓ MOL2 SDF SMILES Flexibase

6728016

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-7,7-dimethyl-2,5-dioxo-N,1-diphenyl-6,8-dihydroquinoline-3-carboxamide N-ethyl-7,7-dimethyl-2,5-dioxo-N…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.54	3.16	-21.83	0	5	0	59	414.505	4	↓ MOL2 SDF SMILES Flexibase

6728475

Analogs

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Popular Name: N-butyl-7,7-dimethyl-2,5-dioxo-1-(p-tolyl)-6,8-dihydroquinoline-3-carboxamide N-butyl-7,7-dimethyl-2,5-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)	4.11	1.31	-15.19	1	5	0	68	380.488	5	↓ MOL2 SDF SMILES Flexibase

6728477

Analogs

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Popular Name: N-(2-chlorophenyl)-7,7-dimethyl-2,5-dioxo-1-phenyl-6,8-dihydroquinoline-3-carboxamide N-(2-chlorophenyl)-7,7-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)	4.55	1.74	-16.31	1	5	0	68	420.896	3	↓ MOL2 SDF SMILES Flexibase

6728479

Analogs

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Popular Name: N-(3-chlorophenyl)-7,7-dimethyl-2,5-dioxo-1-phenyl-6,8-dihydroquinoline-3-carboxamide N-(3-chlorophenyl)-7,7-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)	4.58	1.56	-17	1	5	0	68	420.896	3	↓ MOL2 SDF SMILES Flexibase

44018527

Analogs

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Popular Name: (3R)-3-[4-[[3-[2-ethoxy-4-(o-tolylcarbamoylamino)phenyl]-2-oxo-1-pyridyl]methyl]phenyl]butanoic (3R)-3-[4-[[3-[2-ethoxy-4-(o-tol…

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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)	4.33	15.84	-66.46	2	8	-1	112	538.624	10	↓ MOL2 SDF SMILES Flexibase

6729178

Analogs

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Popular Name: cyclopentyl-N-(2-furylmethyl)-methyl-oxo-BLAHcarboxamide cyclopentyl-N-(2-furylmethyl)-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)	4.30	0.26	-14.55	1	6	0	69	389.455	4	↓ MOL2 SDF SMILES Flexibase

39893601

Analogs

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Popular Name: (5Z)-5-[(2,4-dinitroanilino)methylene]-1,4-dimethyl-2,6-dioxo-pyridine-3-carbonitrile (5Z)-5-[(2,4-dinitroanilino)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)	1.94	7.32	-40.49	0	11	-1	173	356.274	4	↓ MOL2 SDF SMILES Flexibase

39893602

Analogs

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Popular Name: (5E)-5-[(2,4-dinitroanilino)methylene]-1-ethyl-4-methyl-2,6-dioxo-pyridine-3-carbonitrile (5E)-5-[(2,4-dinitroanilino)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)	2.32	8.32	-40.17	0	11	-1	173	370.301	5	↓ MOL2 SDF SMILES Flexibase

39893603

Analogs

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Popular Name: (5E)-5-[(2,4-dinitroanilino)methylene]-4-methyl-2,6-dioxo-1-propyl-pyridine-3-carbonitrile (5E)-5-[(2,4-dinitroanilino)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)	2.82	9.08	-40.4	0	11	-1	173	384.328	6	↓ MOL2 SDF SMILES Flexibase

39893604

Analogs

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Popular Name: (5E)-1-butyl-5-[(2,4-dinitroanilino)methylene]-4-methyl-2,6-dioxo-pyridine-3-carbonitrile (5E)-1-butyl-5-[(2,4-dinitroanil…

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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	9.86	-40.37	0	11	-1	173	398.355	7	↓ MOL2 SDF SMILES Flexibase

39893605

Analogs

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Popular Name: (5E)-5-[(2,4-dinitroanilino)methylene]-4-methyl-2,6-dioxo-1-pentyl-pyridine-3-carbonitrile (5E)-5-[(2,4-dinitroanilino)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)	3.88	10.65	-40.29	0	11	-1	173	412.382	8	↓ MOL2 SDF SMILES Flexibase

39893606

Analogs

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Popular Name: (5E)-5-[(2,4-dinitroanilino)methylene]-1-hexyl-4-methyl-2,6-dioxo-pyridine-3-carbonitrile (5E)-5-[(2,4-dinitroanilino)meth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.39	11.43	-40.27	0	11	-1	173	426.409	9	↓ MOL2 SDF SMILES Flexibase

39893607

Analogs

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Popular Name: (5Z)-5-[(2,4-dinitroanilino)methylene]-1-isopropyl-4-methyl-2,6-dioxo-pyridine-3-carbonitrile (5Z)-5-[(2,4-dinitroanilino)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)	2.68	8.93	-39.87	0	11	-1	173	384.328	5	↓ MOL2 SDF SMILES Flexibase

39893608

Analogs

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Popular Name: (5E)-5-[(2,4-dinitroanilino)methylene]-4-methyl-1-[(1R)-1-methylpropyl]-2,6-dioxo-pyridine-3-carboni (5E)-5-[(2,4-dinitroanilino)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)	3.18	9.99	-39.37	0	11	-1	173	398.355	6	↓ MOL2 SDF SMILES Flexibase

39893609

Analogs

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Popular Name: (5E)-5-[(2,4-dinitroanilino)methylene]-4-methyl-1-[(1S)-1-methylpropyl]-2,6-dioxo-pyridine-3-carboni (5E)-5-[(2,4-dinitroanilino)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)	3.18	9.99	-39.42	0	11	-1	173	398.355	6	↓ MOL2 SDF SMILES Flexibase

39893610

Analogs

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Popular Name: (5Z)-5-[(2,4-dinitroanilino)methylene]-1-isobutyl-4-methyl-2,6-dioxo-pyridine-3-carbonitrile (5Z)-5-[(2,4-dinitroanilino)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)	3.06	9.72	-38.9	0	11	-1	173	398.355	6	↓ MOL2 SDF SMILES Flexibase

39893611

Analogs

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Popular Name: (5Z)-1-allyl-5-[(2,4-dinitroanilino)methylene]-4-methyl-2,6-dioxo-pyridine-3-carbonitrile (5Z)-1-allyl-5-[(2,4-dinitroanil…

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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)	2.59	8.9	-39.96	0	11	-1	173	382.312	6	↓ MOL2 SDF SMILES Flexibase

39893612

Analogs

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Popular Name: (5Z)-5-[(2,4-dinitroanilino)methylene]-1-(2-methoxyethyl)-4-methyl-2,6-dioxo-pyridine-3-carbonitrile (5Z)-5-[(2,4-dinitroanilino)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)	1.93	8	-41.65	0	12	-1	182	400.327	7	↓ MOL2 SDF SMILES Flexibase

39893613

Analogs

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Popular Name: (5Z)-5-[(2,4-dinitroanilino)methylene]-1-(3-methoxypropyl)-4-methyl-2,6-dioxo-pyridine-3-carbonitril (5Z)-5-[(2,4-dinitroanilino)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)	2.20	8.16	-41.96	0	12	-1	182	414.354	8	↓ MOL2 SDF SMILES Flexibase

39893614

Analogs

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Popular Name: (5Z)-1-cyclopentyl-5-[(2,4-dinitroanilino)methylene]-4-methyl-2,6-dioxo-pyridine-3-carbonitrile (5Z)-1-cyclopentyl-5-[(2,4-dinit…

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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)	3.34	10.13	-40.18	0	11	-1	173	410.366	5	↓ MOL2 SDF SMILES Flexibase

39893615

Analogs

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Popular Name: (5Z)-1-cyclohexyl-5-[(2,4-dinitroanilino)methylene]-4-methyl-2,6-dioxo-pyridine-3-carbonitrile (5Z)-1-cyclohexyl-5-[(2,4-dinitr…

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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)	3.85	10.8	-40.74	0	11	-1	173	424.393	5	↓ MOL2 SDF SMILES Flexibase

39893616

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Popular Name: (5Z)-5-[(2,4-dinitroanilino)methylene]-4-methyl-2,6-dioxo-1-[[(2S)-tetrahydrofuran-2-yl]methyl]pyrid (5Z)-5-[(2,4-dinitroanilino)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)	2.32	9.17	-43.31	0	12	-1	182	426.365	6	↓ MOL2 SDF SMILES Flexibase

39893617

Analogs

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Popular Name: (5Z)-5-[(2,4-dinitroanilino)methylene]-4-methyl-2,6-dioxo-1-[[(2R)-tetrahydrofuran-2-yl]methyl]pyrid (5Z)-5-[(2,4-dinitroanilino)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)	2.32	9.18	-43.61	0	12	-1	182	426.365	6	↓ MOL2 SDF SMILES Flexibase

39893618

Analogs

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Popular Name: (5Z)-5-[(2,4-dinitroanilino)methylene]-1-(2-furylmethyl)-4-methyl-2,6-dioxo-pyridine-3-carbonitrile (5Z)-5-[(2,4-dinitroanilino)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)	2.79	9.48	-42.34	0	12	-1	186	422.333	6	↓ MOL2 SDF SMILES Flexibase

39893619

Analogs

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Popular Name: (5Z)-5-[(2,4-dinitroanilino)methylene]-4-methyl-2,6-dioxo-1-(3-pyridylmethyl)pyridine-3-carbonitrile (5Z)-5-[(2,4-dinitroanilino)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)	2.30	9.61	-40.76	0	12	-1	186	433.36	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.30	10.08	-36.72	1	12	0	187	434.368	6	↓ MOL2 SDF SMILES Flexibase

39893620

Analogs

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Popular Name: (5Z)-1-benzyl-5-[(2,4-dinitroanilino)methylene]-4-methyl-2,6-dioxo-pyridine-3-carbonitrile (5Z)-1-benzyl-5-[(2,4-dinitroani…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.54	11.38	-40.13	0	11	-1	173	432.372	6	↓ MOL2 SDF SMILES Flexibase

39893621

Analogs

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Popular Name: (5Z)-5-[(2,4-dinitroanilino)methylene]-4-methyl-2,6-dioxo-1-phenethyl-pyridine-3-carbonitrile (5Z)-5-[(2,4-dinitroanilino)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)	3.75	12.12	-41.64	0	11	-1	173	446.399	7	↓ MOL2 SDF SMILES Flexibase

39893622

Analogs

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Popular Name: (5Z)-5-[(2,4-dinitroanilino)methylene]-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,6-dioxo-pyridine-3-ca (5Z)-5-[(2,4-dinitroanilino)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)	3.80	11.42	-41.62	0	12	-1	182	476.425	8	↓ MOL2 SDF SMILES Flexibase

39893623

Analogs

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Popular Name: (5Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2,4-dinitroanilino)methylene]-4-methyl-2,6-dioxo-pyridine- (5Z)-1-[2-(3,4-dimethoxyphenyl)e…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.39	11.31	-42.55	0	13	-1	191	506.451	9	↓ MOL2 SDF SMILES Flexibase

7149839

Analogs

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Popular Name: 1-[[4-(2-methoxyphenyl)piperazin-1-yl]carbonylmethyl]-5-(trifluoromethyl)pyridin-2-one 1-[[4-(2-methoxyphenyl)piperazin…

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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)	2.44	8.84	-16.23	0	6	0	55	395.381	5	↓ MOL2 SDF SMILES Flexibase

7150349

Analogs

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Popular Name: 1-[[4-(3-methoxyphenyl)piperazin-1-yl]carbonylmethyl]-5-(trifluoromethyl)pyridin-2-one 1-[[4-(3-methoxyphenyl)piperazin…

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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)	2.47	7.29	-17.35	0	6	0	55	395.381	5	↓ MOL2 SDF SMILES Flexibase

49914372

Analogs

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Popular Name: 6-(3-bromo-4-methoxy-phenyl)-2-hydroxy-pyridine-3-carbonitrile 6-(3-bromo-4-methoxy-phenyl)-2-h…

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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)	2.75	5.33	-20.26	1	4	0	66	305.131	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.21	3.53	-44.97	0	4	-1	69	304.123	2	↓ MOL2 SDF SMILES Flexibase

39894150

Analogs

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Popular Name: (5Z)-1,4-dimethyl-5-[[2-nitro-4-(trifluoromethyl)anilino]methylene]-2,6-dioxo-pyridine-3-carbonitril (5Z)-1,4-dimethyl-5-[[2-nitro-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)	2.88	7.62	-41.09	0	8	-1	127	379.274	4	↓ MOL2 SDF SMILES Flexibase

39894151

Analogs

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Popular Name: (5E)-1-ethyl-4-methyl-5-[[2-nitro-4-(trifluoromethyl)anilino]methylene]-2,6-dioxo-pyridine-3-carboni (5E)-1-ethyl-4-methyl-5-[[2-nitr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.25	8.62	-40.88	0	8	-1	127	393.301	5	↓ MOL2 SDF SMILES Flexibase

39894152

Analogs

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Popular Name: (5E)-4-methyl-5-[[2-nitro-4-(trifluoromethyl)anilino]methylene]-2,6-dioxo-1-propyl-pyridine-3-carbon (5E)-4-methyl-5-[[2-nitro-4-(tri…

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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)	3.76	9.38	-41.09	0	8	-1	127	407.328	6	↓ MOL2 SDF SMILES Flexibase

39894153

Analogs

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Popular Name: (5E)-1-butyl-4-methyl-5-[[2-nitro-4-(trifluoromethyl)anilino]methylene]-2,6-dioxo-pyridine-3-carboni (5E)-1-butyl-4-methyl-5-[[2-nitr…

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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)	4.32	10.15	-41.12	0	8	-1	127	421.355	7	↓ MOL2 SDF SMILES Flexibase

39894154

Analogs

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Popular Name: (5E)-4-methyl-5-[[2-nitro-4-(trifluoromethyl)anilino]methylene]-2,6-dioxo-1-pentyl-pyridine-3-carbon (5E)-4-methyl-5-[[2-nitro-4-(tri…

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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)	4.82	10.95	-41.01	0	8	-1	127	435.382	8	↓ MOL2 SDF SMILES Flexibase

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