ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

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ZINC Item

Suppliers, Protomers, & Similar Substances

Analogs

56684
56685
236100
393162
393403

Draw Identity 99% 90% 80% 70%

Popular Name: Benzoin Benzoin

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EST1-6-E	Carboxylesterase (cluster #6 Of 7), Eukaryotic	Eukaryotes	7250	0.45	Binding ≤ 10μM
EST2-3-E	Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic	Eukaryotes	2670	0.49	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
EST1_HUMAN	P23141	Acyl Coenzyme A:cholesterol Acyltransferase, Human	7210	0.45	Binding ≤ 10μM
EST2_HUMAN	O00748	Carboxylesterase 2, Human	2220	0.49	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)	2.27	6.57	-8.15	1	2	0	37	212.248	3	↓ MOL2 SDF SMILES Flexibase

61703284

Analogs

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Popular Name: 2-phenyl-1-[3-(trifluoromethoxy)phenyl]ethanone 2-phenyl-1-[3-(trifluoromethoxy)…

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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)	4.21	8.55	-9.58	0	2	0	26	280.245	5	↓ MOL2 SDF SMILES Flexibase

61703290

Analogs

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Popular Name: 2-(4-fluorophenyl)-1-[3-(trifluoromethoxy)phenyl]ethanone 2-(4-fluorophenyl)-1-[3-(trifluo…

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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	8.62	-11.12	0	2	0	26	298.235	5	↓ MOL2 SDF SMILES Flexibase

61703305

Analogs

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Popular Name: 2-(3-fluorophenyl)-1-[3-(trifluoromethoxy)phenyl]ethanone 2-(3-fluorophenyl)-1-[3-(trifluo…

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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)	4.35	8.62	-11.05	0	2	0	26	298.235	5	↓ MOL2 SDF SMILES Flexibase

61703308

Analogs

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Popular Name: 2-(2-fluorophenyl)-1-[3-(trifluoromethoxy)phenyl]ethanone 2-(2-fluorophenyl)-1-[3-(trifluo…

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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	8.58	-10.35	0	2	0	26	298.235	5	↓ MOL2 SDF SMILES Flexibase

52897618

Analogs

53138886
53143484

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Popular Name: 2-(3-chlorophenyl)-1-(2-fluorophenyl)ethanone 2-(3-chlorophenyl)-1-(2-fluoroph…

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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)	4.03	9.34	-12.42	0	1	0	17	248.684	3	↓ MOL2 SDF SMILES Flexibase

52897625

Analogs

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Popular Name: 2-(2,4-dichlorophenyl)-1-(2-fluorophenyl)ethanone 2-(2,4-dichlorophenyl)-1-(2-fluo…

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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)	4.66	9.76	-11.64	0	1	0	17	283.129	3	↓ MOL2 SDF SMILES Flexibase

52897638

Analogs

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Popular Name: 2-(3,5-difluorophenyl)-1-(2-fluorophenyl)ethanone 2-(3,5-difluorophenyl)-1-(2-fluo…

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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)	3.63	8.96	-13.11	0	1	0	17	250.219	3	↓ MOL2 SDF SMILES Flexibase

52897643

Analogs

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Popular Name: 2-(2,6-dichlorophenyl)-1-(2-fluorophenyl)ethanone 2-(2,6-dichlorophenyl)-1-(2-fluo…

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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	9.67	-10.72	0	1	0	17	283.129	3	↓ MOL2 SDF SMILES Flexibase

52897655

Analogs

53138886
53143484

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,4-dichlorophenyl)-1-(2-fluorophenyl)ethanone 2-(3,4-dichlorophenyl)-1-(2-fluo…

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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)	4.66	9.79	-13.18	0	1	0	17	283.129	3	↓ MOL2 SDF SMILES Flexibase

52943664

Analogs

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Popular Name: (2R)-3-(2-methoxy-5-methyl-phenyl)-3-oxo-2-phenyl-propanenitrile (2R)-3-(2-methoxy-5-methyl-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)	3.75	10.06	-12.62	0	3	0	50	265.312	4	↓ MOL2 SDF SMILES Flexibase

52943665

Analogs

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Popular Name: (2S)-3-(2-methoxy-5-methyl-phenyl)-3-oxo-2-phenyl-propanenitrile (2S)-3-(2-methoxy-5-methyl-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)	3.75	10.05	-12.35	0	3	0	50	265.312	4	↓ MOL2 SDF SMILES Flexibase

52943666

Analogs

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Popular Name: (2R)-3-(2-methoxy-5-methyl-phenyl)-2-(o-tolyl)-3-oxo-propanenitrile (2R)-3-(2-methoxy-5-methyl-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)	3.67	10.58	-12.32	0	3	0	50	279.339	4	↓ MOL2 SDF SMILES Flexibase

52943667

Analogs

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Popular Name: (2S)-3-(2-methoxy-5-methyl-phenyl)-2-(o-tolyl)-3-oxo-propanenitrile (2S)-3-(2-methoxy-5-methyl-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)	3.67	10.58	-12.09	0	3	0	50	279.339	4	↓ MOL2 SDF SMILES Flexibase

52943668

Analogs

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Popular Name: (2R)-2-(3-chlorophenyl)-3-(2-methoxy-5-methyl-phenyl)-3-oxo-propanenitrile (2R)-2-(3-chlorophenyl)-3-(2-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)	4.40	10.57	-10.84	0	3	0	50	299.757	4	↓ MOL2 SDF SMILES Flexibase

52943669

Analogs

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Popular Name: (2S)-2-(3-chlorophenyl)-3-(2-methoxy-5-methyl-phenyl)-3-oxo-propanenitrile (2S)-2-(3-chlorophenyl)-3-(2-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)	4.40	10.56	-10.73	0	3	0	50	299.757	4	↓ MOL2 SDF SMILES Flexibase

52943670

Analogs

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Popular Name: (2R)-2-(4-bromophenyl)-3-(2-methoxy-5-methyl-phenyl)-3-oxo-propanenitrile (2R)-2-(4-bromophenyl)-3-(2-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)	4.55	10.69	-12.52	0	3	0	50	344.208	4	↓ MOL2 SDF SMILES Flexibase

52943671

Analogs

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Popular Name: (2S)-2-(4-bromophenyl)-3-(2-methoxy-5-methyl-phenyl)-3-oxo-propanenitrile (2S)-2-(4-bromophenyl)-3-(2-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)	4.55	10.68	-12.27	0	3	0	50	344.208	4	↓ MOL2 SDF SMILES Flexibase

52943672

Analogs

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Popular Name: (2R)-2-(4-chlorophenyl)-3-(2-methoxy-5-methyl-phenyl)-3-oxo-propanenitrile (2R)-2-(4-chlorophenyl)-3-(2-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)	4.42	10.58	-12.58	0	3	0	50	299.757	4	↓ MOL2 SDF SMILES Flexibase

52943673

Analogs

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Popular Name: (2S)-2-(4-chlorophenyl)-3-(2-methoxy-5-methyl-phenyl)-3-oxo-propanenitrile (2S)-2-(4-chlorophenyl)-3-(2-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)	4.42	10.57	-12.35	0	3	0	50	299.757	4	↓ MOL2 SDF SMILES Flexibase

52943674

Analogs

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Popular Name: (2R)-2-(4-fluorophenyl)-3-(2-methoxy-5-methyl-phenyl)-3-oxo-propanenitrile (2R)-2-(4-fluorophenyl)-3-(2-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)	3.91	10.13	-13.2	0	3	0	50	283.302	4	↓ MOL2 SDF SMILES Flexibase

52943675

Analogs

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Popular Name: (2S)-2-(4-fluorophenyl)-3-(2-methoxy-5-methyl-phenyl)-3-oxo-propanenitrile (2S)-2-(4-fluorophenyl)-3-(2-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)	3.91	10.12	-12.91	0	3	0	50	283.302	4	↓ MOL2 SDF SMILES Flexibase

52943676

Analogs

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Popular Name: (2R)-2-(3-fluorophenyl)-3-(2-methoxy-5-methyl-phenyl)-3-oxo-propanenitrile (2R)-2-(3-fluorophenyl)-3-(2-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)	3.89	10.13	-11.26	0	3	0	50	283.302	4	↓ MOL2 SDF SMILES Flexibase

52943677

Analogs

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Popular Name: (2S)-2-(3-fluorophenyl)-3-(2-methoxy-5-methyl-phenyl)-3-oxo-propanenitrile (2S)-2-(3-fluorophenyl)-3-(2-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)	3.89	10.12	-11.04	0	3	0	50	283.302	4	↓ MOL2 SDF SMILES Flexibase

52943680

Analogs

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Popular Name: (2R)-2-(3-bromophenyl)-3-(2-methoxy-5-methyl-phenyl)-3-oxo-propanenitrile (2R)-2-(3-bromophenyl)-3-(2-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)	4.53	10.68	-10.75	0	3	0	50	344.208	4	↓ MOL2 SDF SMILES Flexibase

52943681

Analogs

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Popular Name: (2S)-2-(3-bromophenyl)-3-(2-methoxy-5-methyl-phenyl)-3-oxo-propanenitrile (2S)-2-(3-bromophenyl)-3-(2-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)	4.53	10.67	-10.61	0	3	0	50	344.208	4	↓ MOL2 SDF SMILES Flexibase

52943686

Analogs

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Popular Name: (2R)-2-(2-fluorophenyl)-3-(2-methoxy-5-methyl-phenyl)-3-oxo-propanenitrile (2R)-2-(2-fluorophenyl)-3-(2-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)	3.39	10.08	-9.93	0	3	0	50	283.302	4	↓ MOL2 SDF SMILES Flexibase

52943687

Analogs

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Popular Name: (2S)-2-(2-fluorophenyl)-3-(2-methoxy-5-methyl-phenyl)-3-oxo-propanenitrile (2S)-2-(2-fluorophenyl)-3-(2-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)	3.39	10.09	-9.83	0	3	0	50	283.302	4	↓ MOL2 SDF SMILES Flexibase

52943690

Analogs

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Popular Name: (2R)-2-(2-chlorophenyl)-3-(2-methoxy-5-methyl-phenyl)-3-oxo-propanenitrile (2R)-2-(2-chlorophenyl)-3-(2-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)	3.90	10.47	-9.6	0	3	0	50	299.757	4	↓ MOL2 SDF SMILES Flexibase

52943691

Analogs

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Popular Name: (2S)-2-(2-chlorophenyl)-3-(2-methoxy-5-methyl-phenyl)-3-oxo-propanenitrile (2S)-2-(2-chlorophenyl)-3-(2-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)	3.90	10.47	-9.43	0	3	0	50	299.757	4	↓ MOL2 SDF SMILES Flexibase

52943707

Analogs

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Popular Name: 1-(2-methoxy-5-methyl-phenyl)-2-(2-nitrophenyl)ethanone 1-(2-methoxy-5-methyl-phenyl)-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)	3.61	10.43	-16.11	0	5	0	72	285.299	5	↓ MOL2 SDF SMILES Flexibase

52943709

Analogs

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Popular Name: 1-(2-methoxy-5-methyl-phenyl)-2-(4-nitrophenyl)ethanone 1-(2-methoxy-5-methyl-phenyl)-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)	3.66	10.7	-14.7	0	5	0	72	285.299	5	↓ MOL2 SDF SMILES Flexibase

52944339

Analogs

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Popular Name: 2-(3-chlorophenyl)-1-(2,5-dimethoxyphenyl)ethanone 2-(3-chlorophenyl)-1-(2,5-dimeth…

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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)	3.96	9.1	-10.6	0	3	0	36	290.746	5	↓ MOL2 SDF SMILES Flexibase

52944340

Analogs

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Popular Name: 2-(3-chlorophenyl)-1-(2,5-difluorophenyl)ethanone 2-(3-chlorophenyl)-1-(2,5-difluo…

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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	9.4	-9.83	0	1	0	17	266.674	3	↓ MOL2 SDF SMILES Flexibase

52944343

Analogs

53138886
53143484

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Popular Name: 2-(3-chlorophenyl)-1-(2,4-difluorophenyl)ethanone 2-(3-chlorophenyl)-1-(2,4-difluo…

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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	9.4	-12.02	0	1	0	17	266.674	3	↓ MOL2 SDF SMILES Flexibase

52944344

Analogs

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Popular Name: N-[4-[2-(3-chlorophenyl)acetyl]phenyl]acetamide N-[4-[2-(3-chlorophenyl)acetyl]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)	3.14	8.17	-12.72	1	3	0	46	287.746	4	↓ MOL2 SDF SMILES Flexibase

52944345

Analogs

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Popular Name: 2-(3-chlorophenyl)-1-(4-ethoxyphenyl)ethanone 2-(3-chlorophenyl)-1-(4-ethoxyph…

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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)	4.35	9.5	-8.85	0	2	0	26	274.747	5	↓ MOL2 SDF SMILES Flexibase

52944354

Analogs

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Popular Name: 1-(2-bromo-4,5-dimethoxy-phenyl)-2-(3-chlorophenyl)ethanone 1-(2-bromo-4,5-dimethoxy-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)	4.30	9.11	-10.8	0	3	0	36	369.642	5	↓ MOL2 SDF SMILES Flexibase

52944355

Analogs

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Popular Name: N-[4-[2-(3-chlorophenyl)acetyl]phenyl]methanesulfonamide N-[4-[2-(3-chlorophenyl)acetyl]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)	3.15	6.04	-44.35	0	4	-1	65	322.793	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.15	5.88	-18.97	1	4	0	63	323.801	5	↓ MOL2 SDF SMILES Flexibase

52944362

Analogs

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Popular Name: 2-(3-chlorophenyl)-1-(5-fluoro-2-methoxy-phenyl)ethanone 2-(3-chlorophenyl)-1-(5-fluoro-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)	4.07	9.88	-9.72	0	2	0	26	278.71	4	↓ MOL2 SDF SMILES Flexibase

52944363

Analogs

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Popular Name: 1-(3-chloro-4-methoxy-phenyl)-2-(3-chlorophenyl)ethanone 1-(3-chloro-4-methoxy-phenyl)-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)	4.58	9.14	-8.42	0	2	0	26	295.165	4	↓ MOL2 SDF SMILES Flexibase

52944364

Analogs

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Popular Name: 1-(3-bromo-4-methoxy-phenyl)-2-(3-chlorophenyl)ethanone 1-(3-bromo-4-methoxy-phenyl)-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)	4.71	9.25	-8.3	0	2	0	26	339.616	4	↓ MOL2 SDF SMILES Flexibase

52944373

Analogs

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Popular Name: 1-(2-chloro-4,5-dimethoxy-phenyl)-2-(3-chlorophenyl)ethanone 1-(2-chloro-4,5-dimethoxy-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)	4.17	9.01	-11.1	0	3	0	36	325.191	5	↓ MOL2 SDF SMILES Flexibase

52944374

Analogs

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Popular Name: N-[4-[2-(3-chlorophenyl)acetyl]phenyl]-N-methyl-formamide N-[4-[2-(3-chlorophenyl)acetyl]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)	3.40	9.02	-13.08	0	3	0	37	287.746	4	↓ MOL2 SDF SMILES Flexibase

52944381

Analogs

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Popular Name: 2-(3-chlorophenyl)-1-(4-methoxy-3-methyl-phenyl)ethanone 2-(3-chlorophenyl)-1-(4-methoxy-…

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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)	4.35	9.32	-9.79	0	2	0	26	274.747	4	↓ MOL2 SDF SMILES Flexibase

52944383

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-chlorophenyl)-1-(3-fluoro-4-methoxy-phenyl)ethanone 2-(3-chlorophenyl)-1-(3-fluoro-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)	4.07	8.65	-9.23	0	2	0	26	278.71	4	↓ MOL2 SDF SMILES Flexibase

52944384

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-chlorophenyl)-1-(2-fluoro-4-methoxy-phenyl)ethanone 2-(3-chlorophenyl)-1-(2-fluoro-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)	4.07	8.66	-13.5	0	2	0	26	278.71	4	↓ MOL2 SDF SMILES Flexibase

52944385

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-chloro-4-methoxy-phenyl)-2-(3-chlorophenyl)ethanone 1-(2-chloro-4-methoxy-phenyl)-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)	4.58	9.1	-11.29	0	2	0	26	295.165	4	↓ MOL2 SDF SMILES Flexibase

52944386

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-chlorophenyl)-1-(2-methoxy-5-methyl-phenyl)ethanone 2-(3-chlorophenyl)-1-(2-methoxy-…

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Activity (Go SEA)

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)	4.35	10.5	-10.75	0	2	0	26	274.747	4	↓ MOL2 SDF SMILES Flexibase

52944387

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-chlorophenyl)-1-(4,5-dimethoxy-2-methyl-phenyl)ethanone 2-(3-chlorophenyl)-1-(4,5-dimeth…

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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)	3.94	9.16	-9.96	0	3	0	36	304.773	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 69
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 69 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=69&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "69"        

    });
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