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ZINC Item

Suppliers, Protomers, & Similar Substances

5781843

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-cyano-3-(1,3-dihydrobenzoimidazol-2-ylidene)-2-oxo-propyl] [3-cyano-3-(1,3-dihydrobenzoimid…

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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	2.31	-14.48	2	8	0	117	393.399	9	↓ MOL2 SDF SMILES Flexibase

32752767

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxo-propyl] [3-cyano-3-(1,3-dimethylbenzimid…

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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)	3.31	14.98	-12.93	0	6	0	77	419.456	6	↓ MOL2 SDF SMILES Flexibase

52895779

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-4-(1-allyltetrazol-5-yl)sulfanyl-2-(3-methyl-1H-benzimidazol-2-ylidene)-3-oxo-butanenitrile (2Z)-4-(1-allyltetrazol-5-yl)sul…

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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)	1.44	8.39	-13.22	1	8	0	105	353.411	6	↓ MOL2 SDF SMILES Flexibase

52914135

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(3-methyl-1H-benzimidazol-2-ylidene)-3-oxo-4-thiazol-2-ylsulfanyl-butanenitrile (2Z)-2-(3-methyl-1H-benzimidazol…

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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)	2.15	8.08	-11.21	1	5	0	74	328.422	4	↓ MOL2 SDF SMILES Flexibase

53347438

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-N-ethyl-4-oxo-pentanamide 5-cyano-5-(1,3-dimethylbenzimida…

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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	7.73	-14.95	1	6	0	80	312.373	5	↓ MOL2 SDF SMILES Flexibase

11990828

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-2-(2H-1,4-benzothiazin-3-yl)-2-(3-methyl-1H-benzimidazol-2-ylidene)acetonitrile (2E)-2-(2H-1,4-benzothiazin-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)	3.58	9.92	-11.61	1	4	0	57	318.405	1	↓ MOL2 SDF SMILES Flexibase

20895284

Analogs

Draw Identity 99% 90% 80% 70%

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)	2.81	6.45	-12.26	2	9	0	123	452.492	9	↓ MOL2 SDF SMILES Flexibase

20897773

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)	2.44	12.15	-15.29	2	9	0	115	437.481	8	↓ MOL2 SDF SMILES Flexibase

20897782

Analogs

Draw Identity 99% 90% 80% 70%

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)	3.21	7.22	-12.01	2	9	0	123	466.519	9	↓ MOL2 SDF SMILES Flexibase

36329916

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(1,3-dihydrobenzimidazol-2-ylidene)-3-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanenit 2-(1,3-dihydrobenzimidazol-2-yli…

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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)	3.30	9.61	-9.74	2	6	0	79	427.43	5	↓ MOL2 SDF SMILES Flexibase

36329917

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[3-cyano-3-(1,3-dihydrobenzimidazol-2-ylidene)-2-oxo-propyl]-methyl-amino]-N-[2-(trifluoromethyl) 2-[[3-cyano-3-(1,3-dihydrobenzim…

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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)	2.85	8.01	-12.75	3	7	0	105	429.402	7	↓ MOL2 SDF SMILES Flexibase

36329942

Analogs

Draw Identity 99% 90% 80% 70%

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)	1.18	6.15	-11.65	2	8	0	105	355.398	5	↓ MOL2 SDF SMILES Flexibase

21548060

Analogs

Draw Identity 99% 90% 80% 70%

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)	3.75	6.73	-10.63	2	8	0	114	442.884	7	↓ MOL2 SDF SMILES Flexibase

22358482

Analogs

33953801

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[2-(5,6-dichloro-1,3-diethyl-benzimidazol-2-ylidene)ethylidene]-3-ethyl-2-thioxo-thiazolidin- (5Z)-5-[2-(5,6-dichloro-1,3-diet…

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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)	4.29	13.6	-14.92	0	4	0	32	428.41	4	↓ MOL2 SDF SMILES Flexibase

36636813

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4-cyclopropyl-5-isopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3- 4-[(4-cyclopropyl-5-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)	2.52	13.27	-17.77	0	7	0	81	408.531	6	↓ MOL2 SDF SMILES Flexibase

12535837

Analogs

45547360

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-4-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-2-(3-methyl-1H-benzimidazol-2-ylidene)-3-oxo-bu (2Z)-4-[1-(difluoromethyl)benzim…

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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)	3.53	11.32	-15.01	1	6	0	79	411.437	5	↓ MOL2 SDF SMILES Flexibase

12536981

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-3-[2-[(3,3-dimethyl-2-oxo-butyl)amino]phenyl]-2-(3-methyl-1H-benzimidazol-2-ylidene)-3-oxo-prop (2E)-3-[2-[(3,3-dimethyl-2-oxo-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)	3.53	11.03	-14.62	2	6	0	91	388.471	6	↓ MOL2 SDF SMILES Flexibase

12536982

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(1,3-dihydrobenzimidazol-2-ylidene)-3-[2-[(3,3-dimethyl-2-oxo-butyl)amino]phenyl]-3-oxo-propanenit 2-(1,3-dihydrobenzimidazol-2-yli…

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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	9.75	-13.78	3	6	0	102	374.444	6	↓ MOL2 SDF SMILES Flexibase

12536983

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)	2.52	9.43	-15.51	2	7	0	100	362.389	6	↓ MOL2 SDF SMILES Flexibase

12537696

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(1,3-dihydrobenzimidazol-2-ylidene)-4-(1-methylbenzimidazol-2-yl)sulfanyl-3-oxo-butanenitrile 2-(1,3-dihydrobenzimidazol-2-yli…

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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)	2.91	10.2	-14.86	2	6	0	90	361.43	4	↓ MOL2 SDF SMILES Flexibase

12538569

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-(2-oxochromen-7-yl)oxy-butanenitrile 2-(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)	2.67	12.88	-21.47	0	7	0	90	387.395	4	↓ MOL2 SDF SMILES Flexibase

12538573

Analogs

31679592
31810077

Draw Identity 99% 90% 80% 70%

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)	2.79	12.07	-14.73	0	7	0	86	377.4	6	↓ MOL2 SDF SMILES Flexibase

36640358

Analogs

Draw Identity 99% 90% 80% 70%

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)	2.94	9.76	-15.72	2	10	0	128	452.496	8	↓ MOL2 SDF SMILES Flexibase

36640459

Analogs

Draw Identity 99% 90% 80% 70%

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)	2.75	5.43	-13.68	2	10	0	132	468.491	9	↓ MOL2 SDF SMILES Flexibase

36640489

Analogs

Draw Identity 99% 90% 80% 70%

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)	3.95	9.91	-12.35	3	9	0	122	469.548	9	↓ MOL2 SDF SMILES Flexibase

12539077

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-[2-oxo-3-(trifluoromethyl)-1-pyridyl]butanenitrile 2-(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)	1.80	11.03	-30.4	0	6	0	73	388.349	4	↓ MOL2 SDF SMILES Flexibase

12539147

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-cyano-3-(1,3-dihydrobenzimidazol-2-ylidene)-2-oxo-propyl] [3-cyano-3-(1,3-dihydrobenzimida…

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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	10.19	-12.59	2	7	0	112	414.215	6	↓ MOL2 SDF SMILES Flexibase

36640758

Analogs

Draw Identity 99% 90% 80% 70%

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)	3.25	11.6	-12.44	2	7	0	101	438.534	6	↓ MOL2 SDF SMILES Flexibase

12539320

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-chloro-2-nitro-phenoxy)-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-butanenitrile 4-(4-chloro-2-nitro-phenoxy)-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)	3.19	13.12	-18.18	0	8	0	106	398.806	5	↓ MOL2 SDF SMILES Flexibase

12539450

Analogs

25440456

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2,6-dichlorophenoxy)-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-butanenitrile 4-(2,6-dichlorophenoxy)-2-(1,3-d…

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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	12.63	-13.77	0	5	0	60	388.254	4	↓ MOL2 SDF SMILES Flexibase

12678658

Analogs

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Popular Name: 4-[3-[2-(1-cyclohexenyl)ethyl]-4-oxo-quinazolin-2-yl]sulfanyl-2-(1,3-dihydrobenzimidazol-2-ylidene)- 4-[3-[2-(1-cyclohexenyl)ethyl]-4…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.84	14.73	-13.69	2	7	0	107	483.597	7	↓ MOL2 SDF SMILES Flexibase

13128625

Analogs

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Popular Name: 3-[5-[3-cyano-3-(1,3-dihydrobenzimidazol-2-ylidene)-2-oxo-propyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N- 3-[5-[3-cyano-3-(1,3-dihydrobenz…

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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	5.36	-19.51	2	10	0	149	510.601	9	↓ MOL2 SDF SMILES Flexibase

22739860

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxo-propyl] [3-cyano-3-(1,3-dimethylbenzimid…

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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)	3.15	12.03	-15.49	0	7	0	90	404.451	5	↓ MOL2 SDF SMILES Flexibase

22744936

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxo-propyl] [3-cyano-3-(1,3-dimethylbenzimid…

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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)	2.05	12.62	-16.45	0	9	0	108	428.452	6	↓ MOL2 SDF SMILES Flexibase

22747990

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxo-propyl] [3-cyano-3-(1,3-dimethylbenzimid…

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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)	0.97	6.35	-22.62	2	9	0	137	432.483	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.97	7.02	-50.76	1	9	-1	135	431.475	6	↓ MOL2 SDF SMILES Flexibase

22760635

Analogs

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Popular Name: [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxo-propyl] [3-cyano-3-(1,3-dimethylbenzimid…

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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)	4.52	16.07	-17.21	0	7	0	86	439.471	7	↓ MOL2 SDF SMILES Flexibase

23009252

Analogs

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Popular Name: 4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo 4-[(5-cyclopropyl-1-phenyl-1,2,4…

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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)	2.73	15.11	-18	0	7	0	81	442.548	6	↓ MOL2 SDF SMILES Flexibase

23009692

Analogs

7203357

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Popular Name: 2-(1,3-dimethylbenzimidazol-2-ylidene)-4-[[4-methyl-5-(2-methyl-3-furyl)-1,2,4-triazol-3-yl]sulfanyl 2-(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)	2.29	12.88	-17.81	0	8	0	95	420.498	5	↓ MOL2 SDF SMILES Flexibase

23009800

Analogs

9085450

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Popular Name: 4-(7-chloro-3-isopropyl-4-oxo-quinazolin-2-yl)sulfanyl-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo- 4-(7-chloro-3-isopropyl-4-oxo-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)	3.99	14.14	-13.39	0	7	0	86	479.993	5	↓ MOL2 SDF SMILES Flexibase

23009823

Analogs

9014675

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Popular Name: 2-(1,3-dimethylbenzimidazol-2-ylidene)-4-(3-isopropyl-5,6-dimethyl-4-oxo-thieno[2,3-d]pyrimidin-2-yl 2-(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)	3.70	14.26	-15.81	0	7	0	86	479.631	5	↓ MOL2 SDF SMILES Flexibase

23010056

Analogs

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Popular Name: 4-(2-bromo-4-chloro-phenoxy)-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-butanenitrile 4-(2-bromo-4-chloro-phenoxy)-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)	4.04	12.64	-12.6	0	5	0	60	432.705	4	↓ MOL2 SDF SMILES Flexibase

23010427

Analogs

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Popular Name: 2-(1,3-dimethylbenzimidazol-2-ylidene)-4-[(3-ethyl-4-oxo-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyri 2-(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)	3.91	14.83	-16.36	0	7	0	86	491.642	5	↓ MOL2 SDF SMILES Flexibase

23012220

Analogs

7220928

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Popular Name: 2-(1,3-dimethylbenzimidazol-2-ylidene)-4-[[5-(4-ethylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl]-3-oxo-b 2-(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)	3.97	13.6	-18.12	1	7	0	92	430.537	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.97	13.44	-53.27	0	7	-1	91	429.529	6	↓ MOL2 SDF SMILES Flexibase

23013724

Analogs

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Popular Name: 2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-[[5-phenyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]bu 2-(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)	4.84	17.77	-18.05	0	7	0	81	492.608	6	↓ MOL2 SDF SMILES Flexibase

23014134

Analogs

9071080

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Popular Name: 4-[[4-allyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3 4-[[4-allyl-5-(4-chlorophenyl)-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)	4.44	15.8	-15.58	0	7	0	81	476.993	7	↓ MOL2 SDF SMILES Flexibase

23014314

Analogs

36203209

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Popular Name: 4-[[4-allyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(1,3-dimethylbenzimidazol-2-ylidene)- 4-[[4-allyl-5-(2-methoxyphenyl)-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.77	14.71	-20.32	0	8	0	91	472.574	8	↓ MOL2 SDF SMILES Flexibase

23014420

Analogs

7207020
7221156

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Popular Name: 2-(1,3-dimethylbenzimidazol-2-ylidene)-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-oxo-bu 2-(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)	2.60	9.42	-13.53	0	6	0	77	389.531	5	↓ MOL2 SDF SMILES Flexibase

23014486

Analogs

6999972

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Popular Name: 4-[[4-cyclohexyl-5-(2-furyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-o 4-[[4-cyclohexyl-5-(2-furyl)-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)	4.17	15.26	-17.03	0	8	0	95	474.59	6	↓ MOL2 SDF SMILES Flexibase

23014627

Analogs

25485812
6999972

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(1,3-dimethylbenzimidazol-2-ylidene)-4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl] 2-(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)	3.18	13.12	-18.88	0	8	0	91	446.536	6	↓ MOL2 SDF SMILES Flexibase

23014768

Analogs

6999972
7220640

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Popular Name: 4-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-(1,3-dimethylbenzimidazol-2-ylide 4-[[5-(4-tert-butylphenyl)-4-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)	4.83	16.19	-17.43	0	7	0	81	472.618	6	↓ MOL2 SDF SMILES Flexibase

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