ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

551

Analogs

6092147

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Popular Name: INN) INN)

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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)	0.60	-6.26	-45.65	5	4	1	77	224.28	4	↓ MOL2 SDF SMILES Flexibase

746740

Analogs

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Popular Name: 5-(cyclobutanecarbonylamino)-2-(4-methylpiperidino)-N-[(1S)-1-phenylethyl]benzamide 5-(cyclobutanecarbonylamino)-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)	4.49	-1.12	-12.76	2	5	0	61	419.569	6	↓ MOL2 SDF SMILES Flexibase

746741

Analogs

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Popular Name: 5-(cyclobutanecarbonylamino)-2-(4-methylpiperidino)-N-[(1R)-1-phenylethyl]benzamide 5-(cyclobutanecarbonylamino)-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)	4.49	-1.11	-12.72	2	5	0	61	419.569	6	↓ MOL2 SDF SMILES Flexibase

747020

Analogs

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Popular Name: 5-(cyclobutanecarbonylamino)-2-[4-(2-methoxyphenyl)piperazino]-N-[[(2R)-tetrahydrofuran-2-yl]methyl] 5-(cyclobutanecarbonylamino)-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)	3.36	10.13	-13.08	2	8	0	83	492.62	8	↓ MOL2 SDF SMILES Flexibase

747021

Analogs

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Popular Name: 5-(cyclobutanecarbonylamino)-2-[4-(2-methoxyphenyl)piperazino]-N-[[(2S)-tetrahydrofuran-2-yl]methyl] 5-(cyclobutanecarbonylamino)-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)	3.36	10.1	-12.96	2	8	0	83	492.62	8	↓ MOL2 SDF SMILES Flexibase

747136

Analogs

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Popular Name: N-[4-(4-benzylpiperidino)-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide N-[4-(4-benzylpiperidino)-3-(pip…

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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	13.57	-14.11	1	5	0	53	459.634	6	↓ MOL2 SDF SMILES Flexibase

747253

Analogs

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Popular Name: 2-(4-benzylpiperidino)-5-(cyclobutanecarbonylamino)-N-(2-morpholinoethyl)benzamide 2-(4-benzylpiperidino)-5-(cyclob…

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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)	3.84	10.84	-14.2	2	7	0	74	504.675	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.84	13.12	-51.87	3	7	1	75	505.683	9	↓ MOL2 SDF SMILES Flexibase

747887

Analogs

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Popular Name: 5-(cyclobutanecarbonylamino)-N-isobutyl-2-[4-(2-methoxyphenyl)piperazino]benzamide 5-(cyclobutanecarbonylamino)-N-i…

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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)	4.10	9.07	-18.51	2	7	0	74	464.61	8	↓ MOL2 SDF SMILES Flexibase

747930

Analogs

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Popular Name: 5-(cyclobutanecarbonylamino)-N-isopropyl-2-[4-(2-methoxyphenyl)piperazino]benzamide 5-(cyclobutanecarbonylamino)-N-i…

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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)	3.65	8.37	-18.94	2	7	0	74	450.583	7	↓ MOL2 SDF SMILES Flexibase

747962

Analogs

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Popular Name: 5-(cyclobutanecarbonylamino)-N-cyclohexyl-2-[4-(2-methoxyphenyl)piperazino]benzamide 5-(cyclobutanecarbonylamino)-N-c…

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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	-3.93	-13.98	2	7	0	73	490.648	7	↓ MOL2 SDF SMILES Flexibase

748002

Analogs

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Popular Name: 5-(cyclobutanecarbonylamino)-N-cyclohexyl-2-(4-methylpiperidino)benzamide 5-(cyclobutanecarbonylamino)-N-c…

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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	-2.09	-12.54	2	5	0	61	397.563	5	↓ MOL2 SDF SMILES Flexibase

748046

Analogs

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Popular Name: N-[4-[4-(2-methoxyphenyl)piperazino]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide N-[4-[4-(2-methoxyphenyl)piperaz…

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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	-4.22	-14.43	1	7	0	65	476.621	6	↓ MOL2 SDF SMILES Flexibase

748280

Analogs

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Popular Name: N-[(1R)-1-[5-[(2-methylbenzyl)thio]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]cyclobutanecarboxamid N-[(1R)-1-[5-[(2-methylbenzyl)th…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.19	14.05	-10.49	1	8	0	106	451.552	8	↓ MOL2 SDF SMILES Flexibase

748281

Analogs

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Popular Name: N-[(1S)-1-[5-[(2-methylbenzyl)thio]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]cyclobutanecarboxamid N-[(1S)-1-[5-[(2-methylbenzyl)th…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.19	14.07	-11.07	1	8	0	106	451.552	8	↓ MOL2 SDF SMILES Flexibase

748358

Analogs

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Popular Name: N-[(1R)-1-[4-(5-chloro-2-methyl-phenyl)-5-(m-anisylthio)-1,2,4-triazol-3-yl]ethyl]cyclobutanecarboxa N-[(1R)-1-[4-(5-chloro-2-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)	5.35	13.49	-10.72	1	6	0	69	471.026	8	↓ MOL2 SDF SMILES Flexibase

748359

Analogs

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Popular Name: N-[(1S)-1-[4-(5-chloro-2-methyl-phenyl)-5-(m-anisylthio)-1,2,4-triazol-3-yl]ethyl]cyclobutanecarboxa N-[(1S)-1-[4-(5-chloro-2-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)	5.35	13.42	-11.26	1	6	0	69	471.026	8	↓ MOL2 SDF SMILES Flexibase

748475

Analogs

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Popular Name: N-[[4-(5-chloro-2-methyl-phenyl)-5-[(2-methylbenzyl)thio]-1,2,4-triazol-3-yl]methyl]cyclobutanecarbo N-[[4-(5-chloro-2-methyl-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)	5.15	14.16	-10.8	1	5	0	60	441	7	↓ MOL2 SDF SMILES Flexibase

748502

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-(5-chloro-2-methyl-phenyl)-5-(m-anisylthio)-1,2,4-triazol-3-yl]methyl]cyclobutanecarboxamide N-[[4-(5-chloro-2-methyl-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)	4.79	12.86	-12.32	1	6	0	69	456.999	8	↓ MOL2 SDF SMILES Flexibase

748528

Analogs

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Popular Name: N-[[5-[(2-methylbenzyl)thio]-4-(p-tolyl)-1,2,4-triazol-3-yl]methyl]cyclobutanecarboxamide N-[[5-[(2-methylbenzyl)thio]-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)	4.12	0.24	-10.91	1	5	0	59	406.555	7	↓ MOL2 SDF SMILES Flexibase

748578

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-(2,5-dichlorophenyl)-5-[(2-methylbenzyl)thio]-1,2,4-triazol-3-yl]methyl]cyclobutanecarboxamide N-[[4-(2,5-dichlorophenyl)-5-[(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)	5.38	13.98	-11.56	1	5	0	60	461.418	7	↓ MOL2 SDF SMILES Flexibase

749545

Analogs

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Popular Name: 5-(cyclobutanecarbonylamino)-N,N-diethyl-2-piperidino-benzamide 5-(cyclobutanecarbonylamino)-N,N…

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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)	2.82	-0.67	-13.24	1	5	0	52	357.498	6	↓ MOL2 SDF SMILES Flexibase

749592

Analogs

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Popular Name: 5-(cyclobutanecarbonylamino)-N-phenethyl-2-piperidino-benzamide 5-(cyclobutanecarbonylamino)-N-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)	4.09	-2.09	-14.4	2	5	0	61	405.542	7	↓ MOL2 SDF SMILES Flexibase

749649

Analogs

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Popular Name: 5-(cyclobutanecarbonylamino)-N-[(1S)-1-phenylethyl]-2-piperidino-benzamide 5-(cyclobutanecarbonylamino)-N-[…

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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)	4.25	-1.47	-12.93	2	5	0	61	405.542	6	↓ MOL2 SDF SMILES Flexibase

749650

Analogs

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Popular Name: 5-(cyclobutanecarbonylamino)-N-[(1R)-1-phenylethyl]-2-piperidino-benzamide 5-(cyclobutanecarbonylamino)-N-[…

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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)	4.25	-1.46	-12.67	2	5	0	61	405.542	6	↓ MOL2 SDF SMILES Flexibase

749702

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(4-methylpiperidine-1-carbonyl)-4-piperidino-phenyl]cyclobutanecarboxamide N-[3-(4-methylpiperidine-1-carbo…

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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	-1.55	-12.58	1	5	0	52	383.536	4	↓ MOL2 SDF SMILES Flexibase

749827

Analogs

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Popular Name: 5-(cyclobutanecarbonylamino)-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazino]benzamide 5-(cyclobutanecarbonylamino)-N,N…

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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	9.3	-16.31	1	7	0	65	464.61	8	↓ MOL2 SDF SMILES Flexibase

749871

Analogs

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Popular Name: 5-(cyclobutanecarbonylamino)-2-(4-methylpiperidino)-N-phenethyl-benzamide 5-(cyclobutanecarbonylamino)-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)	4.34	-1.74	-14.4	2	5	0	61	419.569	7	↓ MOL2 SDF SMILES Flexibase

749914

Analogs

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Popular Name: 5-(cyclobutanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-phenethyl-benzamide 5-(cyclobutanecarbonylamino)-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	-1.9	-16.07	2	5	0	61	453.586	7	↓ MOL2 SDF SMILES Flexibase

750060

Analogs

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Popular Name: 5-(cyclobutanecarbonylamino)-N-cyclopropyl-2-[4-(2-methoxyphenyl)piperazino]benzamide 5-(cyclobutanecarbonylamino)-N-c…

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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	8.62	-18.81	2	7	0	74	448.567	7	↓ MOL2 SDF SMILES Flexibase

750126

Analogs

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Popular Name: 5-(cyclobutanecarbonylamino)-N-cyclopropyl-2-(4-methylpiperidino)benzamide 5-(cyclobutanecarbonylamino)-N-c…

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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	-2.29	-12.28	2	5	0	61	355.482	5	↓ MOL2 SDF SMILES Flexibase

750377

Analogs

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Popular Name: 2-(4-benzylpiperidino)-5-(cyclobutanecarbonylamino)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]benzamide 2-(4-benzylpiperidino)-5-(cyclob…

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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	11.68	-16.18	2	6	0	71	475.633	8	↓ MOL2 SDF SMILES Flexibase

750380

Analogs

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Popular Name: 2-(4-benzylpiperidino)-5-(cyclobutanecarbonylamino)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]benzamide 2-(4-benzylpiperidino)-5-(cyclob…

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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	11.59	-17.18	2	6	0	71	475.633	8	↓ MOL2 SDF SMILES Flexibase

751147

Analogs

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Popular Name: N-[2-[[5-tert-butyl-2-(4-chlorophenyl)pyrazol-3-yl]amino]-2-keto-ethyl]-N-isobutyl-cyclobutanecarbox N-[2-[[5-tert-butyl-2-(4-chlorop…

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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	13.91	-17.37	1	6	0	67	445.007	8	↓ MOL2 SDF SMILES Flexibase

43608207

Analogs

43608210
43608001
43608003
43608006
43608009

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(R)-cyclobutyl(2-furyl)methyl]ethanamine N-[(R)-cyclobutyl(2-furyl)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)	2.36	5.73	-34.87	2	2	1	30	180.271	4	↓ MOL2 SDF SMILES Flexibase

43608210

Analogs

43608001
43608003
43608006
43608009
43608207

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Popular Name: N-[(S)-cyclobutyl(2-furyl)methyl]ethanamine N-[(S)-cyclobutyl(2-furyl)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)	2.36	5.73	-34.89	2	2	1	30	180.271	4	↓ MOL2 SDF SMILES Flexibase

61698237

Analogs

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Popular Name: 4-[(1S)-1-aminoethyl]-2-chloro-N-(cyclobutylmethyl)-N-methyl-aniline 4-[(1S)-1-aminoethyl]-2-chloro-N…

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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)	1.55	7.77	-46.05	3	2	1	31	253.797	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.55	7.46	-1.54	2	2	0	29	252.789	4	↓ MOL2 SDF SMILES Flexibase

61698238

Analogs

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Popular Name: 4-[(1R)-1-aminoethyl]-2-chloro-N-(cyclobutylmethyl)-N-methyl-aniline 4-[(1R)-1-aminoethyl]-2-chloro-N…

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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)	1.55	7.76	-46.19	3	2	1	31	253.797	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.55	7.42	-2.24	2	2	0	29	252.789	4	↓ MOL2 SDF SMILES Flexibase

61698239

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-(cyclobutylmethyl)-N-methyl-4-[(1S)-1-(methylamino)ethyl]aniline 2-chloro-N-(cyclobutylmethyl)-N-…

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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)	3.81	9.54	-40.51	2	2	1	20	267.824	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.81	8.36	-1.22	1	2	0	15	266.816	5	↓ MOL2 SDF SMILES Flexibase

61698240

Analogs

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Popular Name: 2-chloro-N-(cyclobutylmethyl)-N-methyl-4-[(1R)-1-(methylamino)ethyl]aniline 2-chloro-N-(cyclobutylmethyl)-N-…

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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)	3.81	9.54	-40.62	2	2	1	20	267.824	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.81	8.36	-1.89	1	2	0	15	266.816	5	↓ MOL2 SDF SMILES Flexibase

61698241

Analogs

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Popular Name: 2-chloro-N-(cyclobutylmethyl)-4-[(1S)-1-(ethylamino)ethyl]-N-methyl-aniline 2-chloro-N-(cyclobutylmethyl)-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)	4.18	10.38	-39.12	2	2	1	20	281.851	6	↓ MOL2 SDF SMILES Flexibase

61698242

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-(cyclobutylmethyl)-4-[(1R)-1-(ethylamino)ethyl]-N-methyl-aniline 2-chloro-N-(cyclobutylmethyl)-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)	4.18	10.37	-39.27	2	2	1	20	281.851	6	↓ MOL2 SDF SMILES Flexibase

61698243

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1S)-1-aminoethyl]-2-bromo-N-(cyclobutylmethyl)-N-methyl-aniline 4-[(1S)-1-aminoethyl]-2-bromo-N-…

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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)	1.69	7.96	-45.94	3	2	1	31	298.248	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.69	7.65	-1.4	2	2	0	29	297.24	4	↓ MOL2 SDF SMILES Flexibase

61698244

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1R)-1-aminoethyl]-2-bromo-N-(cyclobutylmethyl)-N-methyl-aniline 4-[(1R)-1-aminoethyl]-2-bromo-N-…

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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)	1.69	7.95	-46.11	3	2	1	31	298.248	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.69	7.61	-2.14	2	2	0	29	297.24	4	↓ MOL2 SDF SMILES Flexibase

61698245

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-bromo-N-(cyclobutylmethyl)-N-methyl-4-[(1S)-1-(methylamino)ethyl]aniline 2-bromo-N-(cyclobutylmethyl)-N-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)	3.94	9.73	-40.38	2	2	1	20	312.275	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.94	8.55	-1.19	1	2	0	15	311.267	5	↓ MOL2 SDF SMILES Flexibase

61698246

Analogs

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Popular Name: 2-bromo-N-(cyclobutylmethyl)-N-methyl-4-[(1R)-1-(methylamino)ethyl]aniline 2-bromo-N-(cyclobutylmethyl)-N-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)	3.94	9.73	-40.59	2	2	1	20	312.275	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.94	8.55	-1.81	1	2	0	15	311.267	5	↓ MOL2 SDF SMILES Flexibase

43608805

Analogs

43608807
49844588
43608647
43608650
43608653

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(R)-cyclobutyl(2-furyl)methyl]propan-1-amine N-[(R)-cyclobutyl(2-furyl)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)	2.86	6.69	-35.15	2	2	1	30	194.298	5	↓ MOL2 SDF SMILES Flexibase

43608807

Analogs

49844588
43608647
43608650
43608653
43608805

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(S)-cyclobutyl(2-furyl)methyl]propan-1-amine N-[(S)-cyclobutyl(2-furyl)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)	2.86	6.69	-35.16	2	2	1	30	194.298	5	↓ MOL2 SDF SMILES Flexibase

43609064

Analogs

51726186

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Popular Name: 2-cyclobutanecarbonyl-5-methylfuran 2-cyclobutanecarbonyl-5-methylfuran

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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	6.05	-5.75	0	2	0	30	164.204	2	↓ MOL2 SDF SMILES Flexibase

43609414

Analogs

49844627
49844628

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Popular Name: cyclobutyl-(2,5-dimethyl-3-furyl)methanone cyclobutyl-(2,5-dimethyl-3-furyl…

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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	6.74	-5.88	0	2	0	30	178.231	2	↓ MOL2 SDF SMILES Flexibase

49628449

Analogs

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Popular Name: N-(cyclobutylmethyl)-5-(3-hydroxyprop-1-ynyl)pyridine-3-carboxamide N-(cyclobutylmethyl)-5-(3-hydrox…

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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)	0.49	2.71	-11.16	2	4	0	62	244.294	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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