ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

408

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: USAN) USAN)

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT3A-1-E	Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic	Eukaryotes	4	0.53	Binding ≤ 10μM
5HT3B-1-E	Serotonin 3b (5-HT3b) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	4	0.53	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT3A_RAT	P35563	Serotonin 3a (5-HT3a) Receptor, Rat	3.75	0.54	Binding ≤ 1μM
5HT3B_RAT	Q9JJ16	Serotonin 3b (5-HT3b) Receptor, Rat	3.75	0.54	Binding ≤ 1μM
5HT3A_RAT	P35563	Serotonin 3a (5-HT3a) Receptor, Rat	3.75	0.54	Binding ≤ 10μM
5HT3B_RAT	Q9JJ16	Serotonin 3b (5-HT3b) Receptor, Rat	3.75	0.54	Binding ≤ 10μM

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)	1.59	-0.69	-40.58	3	6	1	71	301.37	1	↓ MOL2 SDF SMILES Flexibase

6729080

Analogs

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Popular Name: N-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-1,3-dimethyl-2-oxo-benzoimidazole-5-carboxamide N-(2,5-dioxabicyclo[4.4.0]deca-7…

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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)	1.58	-0.45	-20.49	1	7	0	74	339.351	2	↓ MOL2 SDF SMILES Flexibase

49629768

Analogs

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Popular Name: 5-bromo-N-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)pyridine-3-carboxamide 5-bromo-N-(6-bromo-2-oxo-1,3-dih…

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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)	2.40	2.92	-10.01	3	6	0	91	412.041	2	↓ MOL2 SDF SMILES Flexibase

7148858

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-[(6,7-dimethyl-2-oxo-chromen-4-yl)methylsulfanyl]propyl]-3H-benzoimidazol-2-one 1-[3-[(6,7-dimethyl-2-oxo-chrome…

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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)	4.34	12.81	-17.59	1	5	0	68	394.496	6	↓ MOL2 SDF SMILES Flexibase

8271517

Analogs

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Popular Name: 1-[3-[[5-[(2-oxopyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-3H-benzoimidazol-2-one 1-[3-[[5-[(2-oxopyrrolidin-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)	0.79	-4.63	-21.08	1	8	0	97	373.438	7	↓ MOL2 SDF SMILES Flexibase

9134786

Analogs

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Popular Name: N-(1,3-dimethyl-2-oxo-benzoimidazol-5-yl)-2-(4-fluorophenoxy)-acetamide N-(1,3-dimethyl-2-oxo-benzoimida…

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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)	2.21	7.98	-21.02	1	6	0	65	329.331	4	↓ MOL2 SDF SMILES Flexibase

40129650

Analogs

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Popular Name: 2-(3-cyclohexen-1-yl-2-oxo-benzimidazol-1-yl)-N-[4-(tetrazol-1-yl)phenyl]acetamide 2-(3-cyclohexen-1-yl-2-oxo-benzi…

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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)	2.57	11.75	-23.44	1	9	0	100	415.457	5	↓ MOL2 SDF SMILES Flexibase

9422340

Analogs

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Popular Name: 5-[(3-methyl-2-thienyl)methylamino]-1,3-dihydrobenzoimidazol-2-one 5-[(3-methyl-2-thienyl)methylami…

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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)	2.58	-4.62	-8.9	3	4	0	60	259.334	3	↓ MOL2 SDF SMILES Flexibase

9560760

Analogs

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Popular Name: N-[1,3-dimethyl-2-oxo-6-(1-piperidyl)benzoimidazol-5-yl]-4-fluoro-3-methyl-benzenesulfonamide N-[1,3-dimethyl-2-oxo-6-(1-piper…

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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)	3.43	-3.8	-12.21	1	7	0	76	432.521	4	↓ MOL2 SDF SMILES Flexibase

9560761

Analogs

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Popular Name: N-(1,3-dimethyl-6-morpholino-2-oxo-benzoimidazol-5-yl)-2,5-dimethoxy-benzenesulfonamide N-(1,3-dimethyl-6-morpholino-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)	1.87	-5.91	-17.76	1	10	0	104	462.528	6	↓ MOL2 SDF SMILES Flexibase

10509493

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-(3-ethyl-2-oxo-benzoimidazol-1-yl)-acetamide N-[2-[(4-chlorophenyl)methyl]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)	3.23	0.99	-21.3	1	7	0	73	409.877	6	↓ MOL2 SDF SMILES Flexibase

10512938

Analogs

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Popular Name: 2-(3-ethyl-2-oxo-benzoimidazol-1-yl)-N-(2-morpholinocarbonylbenzofuran-3-yl)-acetamide 2-(3-ethyl-2-oxo-benzoimidazol-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)	2.17	-0.9	-19.51	1	9	0	98	448.479	5	↓ MOL2 SDF SMILES Flexibase

10518001

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)	2.24	0.78	-20.93	1	7	0	82	359.407	6	↓ MOL2 SDF SMILES Flexibase

30831794

Analogs

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Popular Name: 2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]pyridine-3-carbonitrile 2-[3-(2-oxo-3H-benzimidazol-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)	2.44	8.03	-16.73	1	5	0	74	310.382	5	↓ MOL2 SDF SMILES Flexibase

32473736

Analogs

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Popular Name: 2-(3-ethyl-2-oxo-benzimidazol-1-yl)-N-(2-methyl-2-phenyl-propyl)acetamide 2-(3-ethyl-2-oxo-benzimidazol-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)	3.47	10.83	-20.41	1	5	0	56	351.45	6	↓ MOL2 SDF SMILES Flexibase

32752756

Analogs

12976115
12976117

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Popular Name: 1-[(2S)-2-hydroxy-2-phenyl-ethyl]-3-propyl-benzimidazol-2-one 1-[(2S)-2-hydroxy-2-phenyl-ethyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.90	8.49	-13.73	1	4	0	47	296.37	5	↓ MOL2 SDF SMILES Flexibase

32752757

Analogs

12976115
12976117

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R)-2-hydroxy-2-phenyl-ethyl]-3-propyl-benzimidazol-2-one 1-[(2R)-2-hydroxy-2-phenyl-ethyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.90	8.56	-13.8	1	4	0	47	296.37	5	↓ MOL2 SDF SMILES Flexibase

33217258

Analogs

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Popular Name: N-(2-isopropyl-1,3-benzoxazol-5-yl)-3-(3-methyl-2-oxo-benzimidazol-1-yl)propanamide N-(2-isopropyl-1,3-benzoxazol-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)	3.33	7.37	-22.69	1	7	0	82	378.432	5	↓ MOL2 SDF SMILES Flexibase

34560424

Analogs

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Popular Name: N-benzyl-2,2,2-trifluoro-N-[2-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]ethyl]acetamide N-benzyl-2,2,2-trifluoro-N-[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)	2.76	6.74	-17.35	2	6	0	78	379.338	7	↓ MOL2 SDF SMILES Flexibase

34560425

Analogs

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Popular Name: N-benzyl-2,2,2-trifluoro-N-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]acetamide N-benzyl-2,2,2-trifluoro-N-[3-[(…

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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)	3.03	6.73	-15.28	2	6	0	78	393.365	8	↓ MOL2 SDF SMILES Flexibase

34560426

Analogs

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Popular Name: 2,2,2-trifluoro-N-(1-naphthylmethyl)-N-[2-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]ethyl]acetamide 2,2,2-trifluoro-N-(1-naphthylmet…

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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	8.25	-15.69	2	6	0	78	429.398	7	↓ MOL2 SDF SMILES Flexibase

34560427

Analogs

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Popular Name: N-[(4-tert-butylphenyl)methyl]-2,2,2-trifluoro-N-[2-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]ethyl]a N-[(4-tert-butylphenyl)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)	4.46	9.06	-17.12	2	6	0	78	435.446	8	↓ MOL2 SDF SMILES Flexibase

34560428

Analogs

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Popular Name: 2,2,2-trifluoro-N-[2-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]ethyl]-N-(2-thienylmethyl)acetamide 2,2,2-trifluoro-N-[2-[(2-oxo-1,3…

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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)	2.66	5.82	-16.87	2	6	0	78	385.367	7	↓ MOL2 SDF SMILES Flexibase

44995116

Analogs

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Popular Name: 1-[(2-methylpyrimidin-4-yl)methyl]-2-oxo-3H-benzimidazole-5-carboxylic 1-[(2-methylpyrimidin-4-yl)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)	1.02	5.81	-51.65	1	7	-1	104	283.267	3	↓ MOL2 SDF SMILES Flexibase

44995118

Analogs

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Popular Name: 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-oxo-3H-benzimidazole-5-carboxylic 1-[(3-methyl-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)	0.70	3.32	-49.87	1	8	-1	117	273.228	3	↓ MOL2 SDF SMILES Flexibase

44995120

Analogs

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Popular Name: 1-[(3-methylisoxazol-5-yl)methyl]-2-oxo-3H-benzimidazole-5-carboxylic 1-[(3-methylisoxazol-5-yl)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)	1.57	5.63	-52.42	1	7	-1	104	272.24	3	↓ MOL2 SDF SMILES Flexibase

44995122

Analogs

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Popular Name: 1-[3-(dimethylamino)-3-oxo-propyl]-2-oxo-3H-benzimidazole-5-carboxylic 1-[3-(dimethylamino)-3-oxo-propy…

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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)	0.21	5.08	-49.01	1	7	-1	98	276.272	4	↓ MOL2 SDF SMILES Flexibase

44995124

Analogs

34974217

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Popular Name: 1-[3-(methylamino)-3-oxo-propyl]-2-oxo-3H-benzimidazole-5-carboxylic 1-[3-(methylamino)-3-oxo-propyl]…

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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)	0.41	3.14	-49.19	2	7	-1	107	262.245	4	↓ MOL2 SDF SMILES Flexibase

34753214

Analogs

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Popular Name: 5-chloro-1,1-dioxo-2-[4-[4-(2-oxo-3-propyl-benzimidazol-1-yl)-1-piperidyl]butyl]-1,2-benzothiazol-3- 5-chloro-1,1-dioxo-2-[4-[4-(2-ox…

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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)	3.86	12.6	-49.43	1	8	1	86	532.086	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.86	10.4	-18.83	0	8	0	85	531.078	8	↓ MOL2 SDF SMILES Flexibase

34753215

Analogs

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Popular Name: 2-[(4S)-4-[4-(3-ethyl-2-oxo-benzimidazol-1-yl)-1-piperidyl]pentyl]-1,1-dioxo-1,2-benzothiazol-3-one 2-[(4S)-4-[4-(3-ethyl-2-oxo-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)	3.04	11.69	-47.36	1	8	1	86	497.641	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.04	9.84	-23.45	0	8	0	85	496.633	7	↓ MOL2 SDF SMILES Flexibase

34753216

Analogs

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Popular Name: 2-[(4R)-4-[4-(3-ethyl-2-oxo-benzimidazol-1-yl)-1-piperidyl]pentyl]-1,1-dioxo-1,2-benzothiazol-3-one 2-[(4R)-4-[4-(3-ethyl-2-oxo-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)	3.04	11.69	-47.94	1	8	1	86	497.641	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.04	9.82	-23.36	0	8	0	85	496.633	7	↓ MOL2 SDF SMILES Flexibase

34753217

Analogs

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Popular Name: 2-[4-[4-(3-ethyl-2-oxo-benzimidazol-1-yl)-1-piperidyl]-4-methyl-pentyl]-1,1-dioxo-1,2-benzothiazol-3 2-[4-[4-(3-ethyl-2-oxo-benzimida…

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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)	3.52	11.78	-46.49	1	8	1	86	511.668	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.52	9.72	-20.54	0	8	0	85	510.66	7	↓ MOL2 SDF SMILES Flexibase

34753218

Analogs

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Popular Name: 2-[4-[4-(3-ethyl-2-oxo-benzimidazol-1-yl)-1-piperidyl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one 2-[4-[4-(3-ethyl-2-oxo-benzimida…

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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)	2.71	11.34	-50.04	1	8	1	86	483.614	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.71	9.14	-20.98	0	8	0	85	482.606	7	↓ MOL2 SDF SMILES Flexibase

35368906

Analogs

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Popular Name: 5-(5-bromothiophene-2-carbonyl)-1,3-dihydrobenzimidazol-2-one 5-(5-bromothiophene-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)	3.34	4.26	-9	2	4	0	66	323.171	2	↓ MOL2 SDF SMILES Flexibase

35368907

Analogs

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Popular Name: 5-(5-methylfuran-2-carbonyl)-1,3-dihydrobenzimidazol-2-one 5-(5-methylfuran-2-carbonyl)-1,3…

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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)	1.98	3.76	-10.96	2	5	0	79	242.234	2	↓ MOL2 SDF SMILES Flexibase

35368908

Analogs

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Popular Name: 5-(2,5-dimethylfuran-3-carbonyl)-1,3-dihydrobenzimidazol-2-one 5-(2,5-dimethylfuran-3-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)	1.89	4.25	-11.84	2	5	0	79	256.261	2	↓ MOL2 SDF SMILES Flexibase

35368909

Analogs

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Popular Name: 5-(5-nitrofuran-2-carbonyl)-1,3-dihydrobenzimidazol-2-one 5-(5-nitrofuran-2-carbonyl)-1,3-…

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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)	1.85	3.62	-11.24	2	8	0	125	273.204	3	↓ MOL2 SDF SMILES Flexibase

35368910

Analogs

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Popular Name: 5-(3-methylthiophene-2-carbonyl)-1,3-dihydrobenzimidazol-2-one 5-(3-methylthiophene-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)	2.78	4.13	-11.04	2	4	0	66	258.302	2	↓ MOL2 SDF SMILES Flexibase

35368911

Analogs

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Popular Name: 5-(5-methylthiophene-2-carbonyl)-1,3-dihydrobenzimidazol-2-one 5-(5-methylthiophene-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)	2.63	4.36	-11.57	2	4	0	66	258.302	2	↓ MOL2 SDF SMILES Flexibase

35368912

Analogs

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Popular Name: 5-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-1,3-dihydrobenzimidazol-2-one 5-(5,6-dihydro-4H-cyclopenta[b]t…

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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	5.5	-10.53	2	4	0	66	284.34	2	↓ MOL2 SDF SMILES Flexibase

35368913

Analogs

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Popular Name: 5-(furan-3-carbonyl)-1,3-dihydrobenzimidazol-2-one 5-(furan-3-carbonyl)-1,3-dihydro…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.45	2.65	-12.64	2	5	0	79	228.207	2	↓ MOL2 SDF SMILES Flexibase

35368914

Analogs

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Popular Name: 5-(3-methylfuran-2-carbonyl)-1,3-dihydrobenzimidazol-2-one 5-(3-methylfuran-2-carbonyl)-1,3…

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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)	2.14	3.63	-11.45	2	5	0	79	242.234	2	↓ MOL2 SDF SMILES Flexibase

35368915

Analogs

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Popular Name: 5-(2-methylfuran-3-carbonyl)-1,3-dihydrobenzimidazol-2-one 5-(2-methylfuran-3-carbonyl)-1,3…

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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)	1.67	3.42	-12.3	2	5	0	79	242.234	2	↓ MOL2 SDF SMILES Flexibase

35368916

Analogs

42890468

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(thiophene-3-carbonyl)-1,3-dihydrobenzimidazol-2-one 5-(thiophene-3-carbonyl)-1,3-dih…

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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)	2.09	3.53	-11.37	2	4	0	66	244.275	2	↓ MOL2 SDF SMILES Flexibase

35368917

Analogs

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Popular Name: 5-(furan-2-carbonyl)-1,3-dihydrobenzimidazol-2-one 5-(furan-2-carbonyl)-1,3-dihydro…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.76	2.94	-11.7	2	5	0	79	228.207	2	↓ MOL2 SDF SMILES Flexibase

35368918

Analogs

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Popular Name: 5-(4,5,6,7-tetrahydrobenzothiophene-2-carbonyl)-1,3-dihydrobenzimidazol-2-one 5-(4,5,6,7-tetrahydrobenzothioph…

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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)	3.58	6.11	-10.23	2	4	0	66	298.367	2	↓ MOL2 SDF SMILES Flexibase

35368919

Analogs

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Popular Name: 5-(5-bromofuran-2-carbonyl)-1,3-dihydrobenzimidazol-2-one 5-(5-bromofuran-2-carbonyl)-1,3-…

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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)	2.70	3.67	-8.65	2	5	0	79	307.103	2	↓ MOL2 SDF SMILES Flexibase

35371087

Analogs

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Popular Name: 3-[1-[(3S)-3-(1H-indol-3-yl)-4-phenyl-butanoyl]-4-piperidyl]-1H-benzimidazol-2-one 3-[1-[(3S)-3-(1H-indol-3-yl)-4-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)	4.70	14.14	-20.43	2	6	0	74	478.596	6	↓ MOL2 SDF SMILES Flexibase

35371088

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[1-[(3R)-3-(1H-indol-3-yl)-4-phenyl-butanoyl]-4-piperidyl]-1H-benzimidazol-2-one 3-[1-[(3R)-3-(1H-indol-3-yl)-4-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)	4.70	14.15	-18.79	2	6	0	74	478.596	6	↓ MOL2 SDF SMILES Flexibase

35371504

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[1-[(3S)-3-(3-chlorophenyl)-3-(7-ethyl-1H-indol-3-yl)propanoyl]-4-piperidyl]-1H-benzimidazol-2-one 3-[1-[(3S)-3-(3-chlorophenyl)-3-…

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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)	6.01	15.14	-23.24	2	6	0	74	527.068	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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SQL Query Was

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