ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

44018921

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(1,3-dithiolan-2-yl)phenyl] [4-(1,3-dithiolan-2-yl)phenyl]

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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	10.7	-14.75	0	4	0	52	375.496	5	↓ MOL2 SDF SMILES Flexibase

8271519

Analogs

8271511

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(1,3-dithiolan-2-yl)-N-[(5-ethoxy-2-methyl-2,3-dihydrobenzofuran-6-yl)methyl]benzamide 4-(1,3-dithiolan-2-yl)-N-[(5-eth…

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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)	4.13	-1.82	-11.47	1	4	0	47	415.58	6	↓ MOL2 SDF SMILES Flexibase

10508666

Analogs

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Popular Name: 2-[4-(3,5-difluorophenyl)sulfonyloxyphenyl]-1,3-dithiolane 2-[4-(3,5-difluorophenyl)sulfony…

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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)	4.01	-1.7	-8.8	0	3	0	43	374.455	4	↓ MOL2 SDF SMILES Flexibase

45853082

Analogs

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Popular Name: N-(cyclopropylmethyl)-4-(1,3-dithiolan-2-yl)benzamide N-(cyclopropylmethyl)-4-(1,3-dit…

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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)	2.86	8.22	-9.01	1	2	0	29	279.43	4	↓ MOL2 SDF SMILES Flexibase

45853137

Analogs

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Popular Name: 4-(1,3-dithiolan-2-yl)-N-[(4-hydroxyphenyl)methyl]benzamide 4-(1,3-dithiolan-2-yl)-N-[(4-hyd…

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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	6.83	-10.83	2	3	0	49	331.462	4	↓ MOL2 SDF SMILES Flexibase

52955714

Analogs

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Popular Name: Spirapril Spirapril

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACE-1-E	Angiotensin-converting Enzyme (cluster #1 Of 1), Eukaryotic	Eukaryotes	92	0.32	Binding ≤ 10μM
ACE2-1-E	Angiotensin-converting Enzyme 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	92	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACE_RAT	P47820	Angiotensin-converting Enzyme, Rat	67	0.32	Binding ≤ 1μM
ACE2_RAT	Q5EGZ1	Angiotensin-converting Enzyme-related Carboxypeptidase, Rat	92	0.32	Binding ≤ 1μM
ACE_RAT	P47820	Angiotensin-converting Enzyme, Rat	67	0.32	Binding ≤ 10μM
ACE2_RAT	Q5EGZ1	Angiotensin-converting Enzyme-related Carboxypeptidase, Rat	92	0.32	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)	1.19	12.34	-67.07	1	7	-1	99	465.617	10	↓ MOL2 SDF SMILES Flexibase

11535063

Analogs

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Popular Name: N-[4-[[2-[2-(1,3-dithiolan-2-yl)phenoxy]acetyl]aminomethyl]phenyl]furan-2-carboxamide N-[4-[[2-[2-(1,3-dithiolan-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)	3.46	-1.54	-17.46	2	6	0	81	454.573	8	↓ MOL2 SDF SMILES Flexibase

18948597

Analogs

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Popular Name: 2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-[2-(morpholine-4-carbonyl)benzofuran-3-yl]acetamide 2-[4-(1,3-dithiolan-2-yl)phenoxy…

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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	10.35	-14.67	1	7	0	81	484.599	6	↓ MOL2 SDF SMILES Flexibase

18960503

Analogs

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Popular Name: [2-[[2-[(2,6-dimethylphenyl)amino]-2-oxo-ethyl]-methyl-amino]-2-oxo-ethyl] [2-[[2-[(2,6-dimethylphenyl)amin…

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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)	3.35	13.75	-18.56	1	6	0	76	458.605	8	↓ MOL2 SDF SMILES Flexibase

18960512

Analogs

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Popular Name: [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl] [2-(6,7-dimethoxy-3,4-dihydro-1H…

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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	12.82	-15.75	0	6	0	65	459.589	7	↓ MOL2 SDF SMILES Flexibase

18960562

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[[(1R)-1-(1-naphthyl)ethyl]amino]-2-oxo-ethyl] [2-[[(1R)-1-(1-naphthyl)ethyl]am…

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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)	5.19	14.32	-13.22	1	4	0	55	437.586	7	↓ MOL2 SDF SMILES Flexibase

18960565

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[[(1S)-1-(1-naphthyl)ethyl]amino]-2-oxo-ethyl] [2-[[(1S)-1-(1-naphthyl)ethyl]am…

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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)	5.19	14.32	-13.22	1	4	0	55	437.586	7	↓ MOL2 SDF SMILES Flexibase

18960643

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[(5-acetamido-2-methoxy-phenyl)amino]-2-oxo-ethyl] [2-[(5-acetamido-2-methoxy-pheny…

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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)	2.97	9.42	-16.11	2	7	0	94	446.55	8	↓ MOL2 SDF SMILES Flexibase

20005604

Analogs

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Popular Name: (1'R,5'S)-N-[5-(dimethylsulfamoyl)-2-methoxy-phenyl]spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]- (1'R,5'S)-N-[5-(dimethylsulfamoy…

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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)	3.79	7.55	-18.14	1	6	0	76	470.682	5	↓ MOL2 SDF SMILES Flexibase

20006342

Analogs

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Popular Name: (1'R,5'S)-N-(4-methylsulfonylphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-7'-carboxamide (1'R,5'S)-N-(4-methylsulfonylphe…

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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)	3.36	7.7	-17.47	1	4	0	63	411.614	3	↓ MOL2 SDF SMILES Flexibase

12038370

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(1,3-dithiolan-2-yl)-N-(4-methylsulfanylphenyl)-benzamide 4-(1,3-dithiolan-2-yl)-N-(4-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)	4.12	-1.07	-11.17	1	2	0	29	347.53	4	↓ MOL2 SDF SMILES Flexibase

12215289

Analogs

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Popular Name: [4-(1,3-dithiolan-2-yl)phenyl]-(9-thia-4-azabicyclo[4.3.0]nona-7,10-dien-4-yl)methanone [4-(1,3-dithiolan-2-yl)phenyl]-(…

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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	-0.88	-9.82	0	2	0	20	347.53	2	↓ MOL2 SDF SMILES Flexibase

53600539

Analogs

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Popular Name: 4-(1,3-dithiolan-2-yl)-N-[(2S)-2-hydroxy-2-phenyl-ethyl]benzamide 4-(1,3-dithiolan-2-yl)-N-[(2S)-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)	2.80	7.29	-11.25	2	3	0	49	345.489	5	↓ MOL2 SDF SMILES Flexibase

53600540

Analogs

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Popular Name: 4-(1,3-dithiolan-2-yl)-N-[(2R)-2-hydroxy-2-phenyl-ethyl]benzamide 4-(1,3-dithiolan-2-yl)-N-[(2R)-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)	2.80	7.37	-11.13	2	3	0	49	345.489	5	↓ MOL2 SDF SMILES Flexibase

22651583

Analogs

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Popular Name: N-[2-(1-cyclohexenyl)ethyl]-4-(1,3-dithiolan-2-yl)benzamide N-[2-(1-cyclohexenyl)ethyl]-4-(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)	4.37	10.67	-10.81	1	2	0	29	333.522	5	↓ MOL2 SDF SMILES Flexibase

22660172

Analogs

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Popular Name: 4-(1,3-dithiolan-2-yl)-N-[(4-morpholinosulfonylphenyl)methyl]benzamide 4-(1,3-dithiolan-2-yl)-N-[(4-mor…

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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)	2.55	7.39	-16.51	1	6	0	76	464.634	6	↓ MOL2 SDF SMILES Flexibase

22671478

Analogs

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Popular Name: [(1R)-1-methyl-2-oxo-2-[(2-sec-butylphenyl)amino]ethyl] [(1R)-1-methyl-2-oxo-2-[(2-sec-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)	5.47	14.48	-13.21	1	4	0	55	429.607	8	↓ MOL2 SDF SMILES Flexibase

22671483

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-1-methyl-2-oxo-2-[(2-sec-butylphenyl)amino]ethyl] [(1R)-1-methyl-2-oxo-2-[(2-sec-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)	5.47	14.53	-13.51	1	4	0	55	429.607	8	↓ MOL2 SDF SMILES Flexibase

22671486

Analogs

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Popular Name: [(1S)-1-methyl-2-oxo-2-[(2-sec-butylphenyl)amino]ethyl] [(1S)-1-methyl-2-oxo-2-[(2-sec-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)	5.47	14.53	-13.07	1	4	0	55	429.607	8	↓ MOL2 SDF SMILES Flexibase

22671490

Analogs

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Popular Name: [(1S)-1-methyl-2-oxo-2-[(2-sec-butylphenyl)amino]ethyl] [(1S)-1-methyl-2-oxo-2-[(2-sec-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)	5.47	14.52	-13.25	1	4	0	55	429.607	8	↓ MOL2 SDF SMILES Flexibase

22671494

Analogs

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Popular Name: [2-[(3-fluorophenyl)methyl-methyl-amino]-2-oxo-ethyl] [2-[(3-fluorophenyl)methyl-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)	3.85	13.56	-12.27	0	4	0	47	405.516	7	↓ MOL2 SDF SMILES Flexibase

12402515

Analogs

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Popular Name: N-[(4-benzyloxyphenyl)methyleneamino]-2-(2-methyl-1,3-dithiolan-2-yl)acetamide N-[(4-benzyloxyphenyl)methylenea…

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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)	4.64	-0.22	-13.19	1	4	0	51	386.542	7	↓ MOL2 SDF SMILES Flexibase

12402517

Analogs

38534953

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2,4-dimethoxyphenyl)methyleneamino]-2-(2-methyl-1,3-dithiolan-2-yl)acetamide N-[(2,4-dimethoxyphenyl)methylen…

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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	-0.2	-12.41	1	5	0	60	340.47	6	↓ MOL2 SDF SMILES Flexibase

12402522

Analogs

38534955

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-methoxyphenyl)methyleneamino]-2-(2-methyl-1,3-dithiolan-2-yl)acetamide N-[(2-methoxyphenyl)methyleneami…

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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)	3.00	-0.22	-12.22	1	4	0	51	310.444	5	↓ MOL2 SDF SMILES Flexibase

12536876

Analogs

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Popular Name: N-[3-(1,3-dithiolan-2-yl)phenyl]-2-[3-(2-pyridyloxy)phenoxy]acetamide N-[3-(1,3-dithiolan-2-yl)phenyl]…

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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	10.46	-20.23	1	5	0	60	424.547	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.46	11.12	-38.68	2	5	1	62	425.555	7	↓ MOL2 SDF SMILES Flexibase

12538846

Analogs

12538847

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Popular Name: N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide N-[(1R)-1-(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)	3.51	9.9	-14.16	2	5	0	67	399.541	6	↓ MOL2 SDF SMILES Flexibase

12538847

Analogs

12538846

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Popular Name: N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide N-[(1S)-1-(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)	3.51	9.9	-14.11	2	5	0	67	399.541	6	↓ MOL2 SDF SMILES Flexibase

12854693

Analogs

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Popular Name: N-(2,3-dimethylphenyl)-2-[[2-[2-(1,3-dithiolan-2-yl)phenoxy]acetyl]amino]acetamide N-(2,3-dimethylphenyl)-2-[[2-[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)	3.88	10.08	-14.03	2	5	0	67	416.568	7	↓ MOL2 SDF SMILES Flexibase

12855101

Analogs

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Popular Name: N'-[2-[2-(4-fluorophenyl)thiazol-4-yl]acetyl]BLAHcarbohydrazide N'-[2-[2-(4-fluorophenyl)thiazol…

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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)	4.43	10.28	-15.71	2	5	0	71	477.652	5	↓ MOL2 SDF SMILES Flexibase

13008451

Analogs

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Popular Name: (1'S,5'R)-N-methyl-N-[2-(1-naphthylamino)-2-oxo-ethyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane (1'S,5'R)-N-methyl-N-[2-(1-napht…

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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)	4.87	12.58	-20.29	1	4	0	49	440.634	4	↓ MOL2 SDF SMILES Flexibase

22701605

Analogs

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Popular Name: [2-[2-cyanoethyl-(2-fluorophenyl)amino]-2-oxo-ethyl] [2-[2-cyanoethyl-(2-fluorophenyl…

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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)	3.59	14.4	-16.68	0	5	0	70	430.526	8	↓ MOL2 SDF SMILES Flexibase

22701607

Analogs

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Popular Name: [2-[2-oxo-2-(p-tolylamino)ethyl]thiazol-4-yl]methyl [2-[2-oxo-2-(p-tolylamino)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)	4.89	12.63	-19.95	1	5	0	68	470.641	8	↓ MOL2 SDF SMILES Flexibase

22701610

Analogs

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Popular Name: [2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxo-ethyl] [2-[[(1R)-1-(2,4-dichlorophenyl)…

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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)	5.31	13.03	-14.61	1	4	0	55	456.416	7	↓ MOL2 SDF SMILES Flexibase

22701612

Analogs

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Popular Name: [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxo-ethyl] [2-[[(1S)-1-(2,4-dichlorophenyl)…

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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)	5.31	13.1	-14.84	1	4	0	55	456.416	7	↓ MOL2 SDF SMILES Flexibase

22721188

Analogs

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Popular Name: [2-[(4-morpholinophenyl)amino]-2-oxo-ethyl] [2-[(4-morpholinophenyl)amino]-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)	3.72	9.95	-15.89	1	6	0	68	444.578	7	↓ MOL2 SDF SMILES Flexibase

22721191

Analogs

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Popular Name: [2-[[2-(difluoromethoxy)phenyl]amino]-2-oxo-ethyl] [2-[[2-(difluoromethoxy)phenyl]a…

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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	10.73	-15.14	1	5	0	65	425.478	8	↓ MOL2 SDF SMILES Flexibase

22721194

Analogs

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Popular Name: 4-(1,3-dioxoisoindolin-2-yl)butyl 4-(1,3-dioxoisoindolin-2-yl)butyl

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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)	4.72	13.29	-14.32	0	5	0	65	427.547	8	↓ MOL2 SDF SMILES Flexibase

22721200

Analogs

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Popular Name: [(1R)-2-[(2,5-dichlorophenyl)amino]-1-methyl-2-oxo-ethyl] [(1R)-2-[(2,5-dichlorophenyl)ami…

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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)	5.42	12.88	-12.1	1	4	0	55	442.389	6	↓ MOL2 SDF SMILES Flexibase

22721203

Analogs

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Popular Name: [(1S)-2-[(2,5-dichlorophenyl)amino]-1-methyl-2-oxo-ethyl] [(1S)-2-[(2,5-dichlorophenyl)ami…

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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)	5.42	12.9	-12.2	1	4	0	55	442.389	6	↓ MOL2 SDF SMILES Flexibase

22721206

Analogs

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Popular Name: [(1R)-2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-methyl-2-oxo-ethyl] [(1R)-2-[[(1R)-1-(4-fluorophenyl…

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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)	4.56	12.82	-13.88	1	4	0	55	419.543	7	↓ MOL2 SDF SMILES Flexibase

22721209

Analogs

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Popular Name: [(1R)-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-methyl-2-oxo-ethyl] [(1R)-2-[[(1S)-1-(4-fluorophenyl…

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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)	4.56	12.83	-14.31	1	4	0	55	419.543	7	↓ MOL2 SDF SMILES Flexibase

22721212

Analogs

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Popular Name: [(1S)-2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-methyl-2-oxo-ethyl] [(1S)-2-[[(1R)-1-(4-fluorophenyl…

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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)	4.56	12.87	-14.45	1	4	0	55	419.543	7	↓ MOL2 SDF SMILES Flexibase

22721215

Analogs

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Popular Name: [(1S)-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-methyl-2-oxo-ethyl] [(1S)-2-[[(1S)-1-(4-fluorophenyl…

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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)	4.56	12.88	-14.05	1	4	0	55	419.543	7	↓ MOL2 SDF SMILES Flexibase

22721218

Analogs

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Popular Name: [2-[[4-(difluoromethoxy)phenyl]methyl-methyl-amino]-2-oxo-ethyl] [2-[[4-(difluoromethoxy)phenyl]m…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.33	13.02	-17.26	0	5	0	56	453.532	9	↓ MOL2 SDF SMILES Flexibase

22743128

Analogs

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Popular Name: N-(2-tert-butylphenyl)-2-[4-(1,3-dithiolan-2-yl)-2-methoxy-phenoxy]acetamide N-(2-tert-butylphenyl)-2-[4-(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)	4.90	12.85	-16.14	1	4	0	48	417.596	7	↓ MOL2 SDF SMILES Flexibase

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SQL Query Was

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