ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

9422037

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-1-(3-methoxyphenyl)-4-[4-(4-methoxyphenyl)thiazol-2-yl]-2H-pyrrol-3-one 5-amino-1-(3-methoxyphenyl)-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)	1.83	-0.75	-19.1	2	6	0	77	393.468	5	↓ MOL2 SDF SMILES Flexibase

9422192

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-4-(4-phenylthiazol-2-yl)-1-(3,4,5-trimethoxyphenyl)-2H-pyrrol-3-one 5-amino-4-(4-phenylthiazol-2-yl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.37	-0.03	-19.93	2	7	0	86	423.494	6	↓ MOL2 SDF SMILES Flexibase

50664295

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-4-(1H-benzimidazol-2-yl)-1-[(Z)-2-furylmethyleneamino]-2H-pyrrol-3-one 5-amino-4-(1H-benzimidazol-2-yl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.00	5.91	-14.48	3	7	0	101	307.313	3	↓ MOL2 SDF SMILES Flexibase

50664316

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-4-(1H-benzimidazol-2-yl)-1-[(Z)-4-pyridylmethyleneamino]-2H-pyrrol-3-one 5-amino-4-(1H-benzimidazol-2-yl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.55	5.57	-16.57	3	7	0	100	318.34	3	↓ MOL2 SDF SMILES Flexibase

50664346

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-4-(1H-benzimidazol-2-yl)-1-[(Z)-3-pyridylmethyleneamino]-2H-pyrrol-3-one 5-amino-4-(1H-benzimidazol-2-yl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.50	5.79	-14.1	3	7	0	100	318.34	3	↓ MOL2 SDF SMILES Flexibase

50664371

Analogs

13719567

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-4-(1H-benzimidazol-2-yl)-1-[(Z)-(3-hydroxyphenyl)methyleneamino]-2H-pyrrol-3-one 5-amino-4-(1H-benzimidazol-2-yl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.24	4.52	-14.84	4	7	0	108	333.351	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.24	5.11	-27.8	5	7	1	109	334.359	3	↓ MOL2 SDF SMILES Flexibase

50664376

Analogs

13721072

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-4-(1H-benzimidazol-2-yl)-1-[(Z)-(4-dimethylaminophenyl)methyleneamino]-2H-pyrrol-3-one 5-amino-4-(1H-benzimidazol-2-yl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.84	7.76	-14.6	3	7	0	91	360.421	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.84	8.47	-26.13	4	7	1	92	361.429	4	↓ MOL2 SDF SMILES Flexibase

50664389

Analogs

13725496
13727717

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-4-(1H-benzimidazol-2-yl)-1-[(Z)-(2,4-dichlorophenyl)methyleneamino]-2H-pyrrol-3-one 5-amino-4-(1H-benzimidazol-2-yl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.02	8.28	-10.33	3	6	0	87	386.242	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.02	8.97	-27.76	4	6	1	89	387.25	3	↓ MOL2 SDF SMILES Flexibase

50664395

Analogs

13725496
13727717

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-4-(1H-benzimidazol-2-yl)-1-[(Z)-(2,6-dichlorophenyl)methyleneamino]-2H-pyrrol-3-one 5-amino-4-(1H-benzimidazol-2-yl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.00	8.44	-11.4	3	6	0	87	386.242	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.00	8.11	-25.73	4	6	1	89	387.25	3	↓ MOL2 SDF SMILES Flexibase

50664398

Analogs

13730074

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-4-(1H-benzimidazol-2-yl)-1-[(Z)-(2,3,4-trimethoxyphenyl)methyleneamino]-2H-pyrrol-3-one 5-amino-4-(1H-benzimidazol-2-yl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.57	6.6	-13.5	3	9	0	115	407.43	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.57	7.37	-29.72	4	9	1	116	408.438	6	↓ MOL2 SDF SMILES Flexibase

35633348

Analogs

35633350
12297137
12297136

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(1R,4aR,10aS)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-5-amino 1-[[(1R,4aR,10aS)-7-isopropyl-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)	4.93	14.57	-15.34	2	4	0	59	477.718	4	↓ MOL2 SDF SMILES Flexibase

35633350

Analogs

12297137
12297136
35633348

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(1S,4aR,10aS)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-5-amino 1-[[(1S,4aR,10aS)-7-isopropyl-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)	4.93	14.52	-16.08	2	4	0	59	477.718	4	↓ MOL2 SDF SMILES Flexibase

35633352

Analogs

35633354
12296896
12296895

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Popular Name: 1-[[(1R,4aR,10aS)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-5-amino 1-[[(1R,4aR,10aS)-7-isopropyl-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)	4.70	13.5	-18.27	2	4	0	59	463.691	4	↓ MOL2 SDF SMILES Flexibase

35633354

Analogs

12296896
12296895
35633352

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(1S,4aR,10aS)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-5-amino 1-[[(1S,4aR,10aS)-7-isopropyl-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)	4.70	13.45	-19.15	2	4	0	59	463.691	4	↓ MOL2 SDF SMILES Flexibase

17992351

Analogs

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Popular Name: (2R)-5-bromo-4-chloro-2-[(E)-3-morpholinopropyliminomethyl]indolin-3-one (2R)-5-bromo-4-chloro-2-[(E)-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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.52	2.91	-10.22	1	5	54	400.704	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.52	4.97	-67.85	2	5	55	401.712	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.52	5.17	-83.19	2	5	55	401.712	5	↓ MOL2 SDF SMILES Flexibase

18951129

Analogs

3431578

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Popular Name: [2-oxo-2-(pentylamino)ethyl] [2-oxo-2-(pentylamino)ethyl]

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.79	11.68	-21.09	3	8	0	115	478.574	10	↓ MOL2 SDF SMILES Flexibase

11990633

Analogs

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Popular Name: N-[4-[2-amino-3-(6-methyl-1H-benzimidazol-2-yl)-4-oxo-5H-pyrrol-1-yl]-2,5-diethoxy-phenyl]benzamide N-[4-[2-amino-3-(6-methyl-1H-ben…

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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	-1.81	-15.51	4	9	0	123	511.582	8	↓ MOL2 SDF SMILES Flexibase

11990634

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-4-(1,3-benzothiazol-2-yl)-1-(5-chloro-2-hydroxy-phenyl)-2H-pyrrol-3-one 5-amino-4-(1,3-benzothiazol-2-yl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.96	-3.49	-15.34	3	5	0	79	357.822	2	↓ MOL2 SDF SMILES Flexibase

12402884

Analogs

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Popular Name: 5-amino-1-(4-fluorophenyl)-4-(4-hydroxyquinazolin-2-yl)-2H-pyrrol-3-one 5-amino-1-(4-fluorophenyl)-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)	0.72	7.82	-16.69	3	6	0	92	336.326	2	↓ MOL2 SDF SMILES Flexibase

13014458

Analogs

9420758

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-4-[4-(3,4-dimethoxyphenyl)thiazol-2-yl]-1-(3-dimethylamino-2,2-dimethyl-propyl)-2H-pyrrol-3- 5-amino-4-[4-(3,4-dimethoxypheny…

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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)	0.88	9.12	-65.18	3	7	1	82	431.582	8	↓ MOL2 SDF SMILES Flexibase

22750857

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-isopropyl-1,2,4-oxadiazol-5-yl)methyl (3-isopropyl-1,2,4-oxadiazol-5-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)	4.88	8.96	-61.63	2	9	-1	132	474.522	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.88	8.22	-16.16	3	9	0	129	475.53	7	↓ MOL2 SDF SMILES Flexibase

23936772

Analogs

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Popular Name: diamino-(2-furylmethyl)-oxo-(1-piperidyl)BLAHcarbonitrile diamino-(2-furylmethyl)-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)	1.62	5.94	-23.09	4	9	0	138	403.446	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.62	6.4	-58.32	5	9	1	140	404.454	3	↓ MOL2 SDF SMILES Flexibase

68854040

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(1,3-dimethylbenzimidazol-2-ylidene)-5-imino-1-(8-quinolylmethyl)pyrrolidin-3-one 4-(1,3-dimethylbenzimidazol-2-yl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-2.61	12.63	-27.91	2	6	1	68	384.463	3	↓ MOL2 SDF SMILES Flexibase

56834577

Analogs

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Popular Name: (2S)-cyclopropylmethyl(dihydroxy)spiro[BLAH-2,2'-indoline]-3'-one (2S)-cyclopropylmethyl(dihydroxy…

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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)	3.19	6.66	-46.96	4	5	1	74	417.529	2	↓ MOL2 SDF SMILES Flexibase

56874154

Analogs

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Popular Name: alpha-lipomycin alpha-lipomycin

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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)	1.49	10.98	-119.07	2	10	-2	159	585.694	13	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.91	10.66	-99.48	2	10	0	154	586.702	14	↓ MOL2 SDF SMILES Flexibase

56874155

Analogs

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Popular Name: alpha-lipomycin alpha-lipomycin

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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)	1.49	11.19	-118.44	2	10	-2	159	585.694	13	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.91	10.9	-94.82	2	10	0	154	586.702	14	↓ MOL2 SDF SMILES Flexibase

56874156

Analogs

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Popular Name: alpha-lipomycin alpha-lipomycin

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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)	1.49	11.44	-118.55	2	10	-2	159	585.694	13	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.91	11.11	-100.83	2	10	0	154	586.702	14	↓ MOL2 SDF SMILES Flexibase

56874158

Analogs

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Popular Name: alpha-lipomycin alpha-lipomycin

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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)	1.49	11.38	-118.22	2	10	-2	159	585.694	13	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.91	10.97	-99.05	2	10	0	154	586.702	14	↓ MOL2 SDF SMILES Flexibase

13681958

Analogs

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Popular Name: 5-amino-1-[(2-chloro-6-fluoro-phenyl)methyl]-4-[4-(3,4-dimethoxyphenyl)thiazol-2-yl]-2H-pyrrol-3-one 5-amino-1-[(2-chloro-6-fluoro-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)	1.83	9.7	-20.73	2	6	0	78	459.93	6	↓ MOL2 SDF SMILES Flexibase

13682012

Analogs

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Popular Name: 5-amino-4-[4-(4-methoxyphenyl)thiazol-2-yl]-1-(2-thienylmethyl)-2H-pyrrol-3-one 5-amino-4-[4-(4-methoxyphenyl)th…

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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)	1.40	8.44	-22.23	2	5	0	68	383.498	5	↓ MOL2 SDF SMILES Flexibase

13682372

Analogs

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Popular Name: 5-amino-1-[(3R)-1,1-dioxothiolan-3-yl]-4-[4-(4-methoxyphenyl)thiazol-2-yl]-2H-pyrrol-3-one 5-amino-1-[(3R)-1,1-dioxothiolan…

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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)	-0.38	4.2	-30.63	2	7	0	103	405.501	4	↓ MOL2 SDF SMILES Flexibase

13682375

Analogs

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Popular Name: 5-amino-1-[(3S)-1,1-dioxothiolan-3-yl]-4-[4-(4-methoxyphenyl)thiazol-2-yl]-2H-pyrrol-3-one 5-amino-1-[(3S)-1,1-dioxothiolan…

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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)	-0.38	4.17	-30.37	2	7	0	103	405.501	4	↓ MOL2 SDF SMILES Flexibase

13682491

Analogs

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Popular Name: 4-[2-[2-amino-4-oxo-3-(4-phenylthiazol-2-yl)-5H-pyrrol-1-yl]ethyl]benzenesulfonamide 4-[2-[2-amino-4-oxo-3-(4-phenylt…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.54	5.75	-30.09	4	7	0	119	440.55	6	↓ MOL2 SDF SMILES Flexibase

13682556

Analogs

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Popular Name: 5-amino-4-[4-(4-chlorophenyl)thiazol-2-yl]-1-[(3,4,5-trimethoxyphenyl)methyl]-2H-pyrrol-3-one 5-amino-4-[4-(4-chlorophenyl)thi…

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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	9.73	-27.75	2	7	0	87	471.966	7	↓ MOL2 SDF SMILES Flexibase

13682775

Analogs

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Popular Name: 4-[2-[2-amino-3-(4-methylthiazol-2-yl)-4-oxo-5H-pyrrol-1-yl]ethyl]benzenesulfonamide 4-[2-[2-amino-3-(4-methylthiazol…

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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	2.7	-28.19	4	7	0	119	378.479	5	↓ MOL2 SDF SMILES Flexibase

13683657

Analogs

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Popular Name: 5-amino-1-isopropyl-4-(4-methylthiazol-2-yl)-2H-pyrrol-3-one 5-amino-1-isopropyl-4-(4-methylt…

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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)	-0.73	4.65	-17.07	2	4	0	59	237.328	2	↓ MOL2 SDF SMILES Flexibase

13683710

Analogs

13730047

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Popular Name: 5-amino-4-(4,5-dimethylthiazol-2-yl)-1-phenyl-2H-pyrrol-3-one 5-amino-4-(4,5-dimethylthiazol-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)	0.51	7.22	-15.74	2	4	0	59	285.372	2	↓ MOL2 SDF SMILES Flexibase

13683729

Analogs

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Popular Name: 5-amino-4-(4,5-dimethylthiazol-2-yl)-1-[2-(2-fluorophenyl)ethyl]-2H-pyrrol-3-one 5-amino-4-(4,5-dimethylthiazol-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)	0.73	8.48	-18.69	2	4	0	59	331.416	4	↓ MOL2 SDF SMILES Flexibase

13683947

Analogs

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Popular Name: 5-amino-4-[4-(3,4-dimethoxyphenyl)thiazol-2-yl]-1-[2-(2-methoxyphenyl)ethyl]-2H-pyrrol-3-one 5-amino-4-[4-(3,4-dimethoxypheny…

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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)	4.15	8.02	-15.88	3	7	0	92	451.548	8	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.50	9.39	-22.89	2	7	0	87	451.548	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.15	8.76	-66.15	2	7	-1	95	450.54	8	↓ MOL2 SDF SMILES Flexibase

13684050

Analogs

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Popular Name: 5-amino-4-[4-(4-chlorophenyl)thiazol-2-yl]-1-(2-oxochromen-6-yl)-2H-pyrrol-3-one 5-amino-4-[4-(4-chlorophenyl)thi…

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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	11.56	-24.5	2	6	0	89	435.892	3	↓ MOL2 SDF SMILES Flexibase

13684219

Analogs

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Popular Name: 5-amino-1-cycloheptyl-4-(4-methylthiazol-2-yl)-2H-pyrrol-3-one 5-amino-1-cycloheptyl-4-(4-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)	1.00	6.93	-15.9	2	4	0	59	291.42	2	↓ MOL2 SDF SMILES Flexibase

13684510

Analogs

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Popular Name: 5-amino-1-(4-fluorophenyl)-4-(4-methylthiazol-2-yl)-2H-pyrrol-3-one 5-amino-1-(4-fluorophenyl)-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)	0.45	6.58	-15.72	2	4	0	59	289.335	2	↓ MOL2 SDF SMILES Flexibase

13684551

Analogs

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Popular Name: 5-amino-4-(4-methylthiazol-2-yl)-1-[(1R)-tetralin-1-yl]-2H-pyrrol-3-one 5-amino-4-(4-methylthiazol-2-yl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.96	8.9	-16.33	2	4	0	59	325.437	2	↓ MOL2 SDF SMILES Flexibase

13684556

Analogs

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Popular Name: 5-amino-4-(4-methylthiazol-2-yl)-1-[(1S)-tetralin-1-yl]-2H-pyrrol-3-one 5-amino-4-(4-methylthiazol-2-yl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.96	8.91	-16.29	2	4	0	59	325.437	2	↓ MOL2 SDF SMILES Flexibase

13684650

Analogs

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Popular Name: 5-amino-4-(4,5-dimethylthiazol-2-yl)-1-[(2R)-2-ethylhexyl]-2H-pyrrol-3-one 5-amino-4-(4,5-dimethylthiazol-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)	2.01	8.65	-18.22	2	4	0	59	321.49	7	↓ MOL2 SDF SMILES Flexibase

13684654

Analogs

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Popular Name: 5-amino-4-(4,5-dimethylthiazol-2-yl)-1-[(2S)-2-ethylhexyl]-2H-pyrrol-3-one 5-amino-4-(4,5-dimethylthiazol-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)	2.01	8.83	-17.9	2	4	0	59	321.49	7	↓ MOL2 SDF SMILES Flexibase

13684750

Analogs

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Popular Name: 5-amino-4-(4,5-dimethylthiazol-2-yl)-1-(3-isopropoxypropyl)-2H-pyrrol-3-one 5-amino-4-(4,5-dimethylthiazol-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)	-0.19	6.21	-20.19	2	5	0	68	309.435	6	↓ MOL2 SDF SMILES Flexibase

13684926

Analogs

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Popular Name: 5-amino-4-(1H-benzimidazol-2-yl)-1-(2-furylmethyleneamino)-2H-pyrrol-3-one 5-amino-4-(1H-benzimidazol-2-yl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.00	5.86	-13.84	3	7	0	101	307.313	3	↓ MOL2 SDF SMILES Flexibase

14241042

Analogs

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Popular Name: 5-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-phenyl-2H-pyrrol-3-one 5-amino-1-[2-(2,3-dihydro-1,4-be…

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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)	1.02	8.94	-16.71	2	5	0	65	336.391	4	↓ MOL2 SDF SMILES Flexibase

14241055

Analogs

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Popular Name: 2-amino-1-methyl-4-oxo-4,5-dihydro-1H-pyrrole-3-carboxamide 2-amino-1-methyl-4-oxo-4,5-dihyd…

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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)	-2.96	-1.49	-11.48	4	5	0	89	155.157	1	↓ MOL2 SDF SMILES Flexibase

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