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ZINC Item

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62036136

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[2-[3-methoxypropyl(methyl)amino]ethyl]triazol-4-yl]methyl]cyclopropanamine N-[[1-[2-[3-methoxypropyl(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)	0.30	5.08	-97.06	3	6	2	61	269.393	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.30	2.76	-42.03	2	6	1	60	268.385	10	↓ MOL2 SDF SMILES Flexibase

54858324

Analogs

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Popular Name: N-[(1-methyltriazol-4-yl)methyl]cyclopropanamine N-[(1-methyltriazol-4-yl)methyl]…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.02	2.48	-40.5	2	4	1	47	153.209	3	↓ MOL2 SDF SMILES Flexibase

54861077

Analogs

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Popular Name: (1S)-2,2-dimethyl-N-[(1-methyltriazol-4-yl)methyl]cyclopropanamine (1S)-2,2-dimethyl-N-[(1-methyltr…

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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)	0.58	3.9	-40.26	2	4	1	47	181.263	3	↓ MOL2 SDF SMILES Flexibase

54861079

Analogs

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Popular Name: (1R)-2,2-dimethyl-N-[(1-methyltriazol-4-yl)methyl]cyclopropanamine (1R)-2,2-dimethyl-N-[(1-methyltr…

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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)	0.58	3.9	-40.28	2	4	1	47	181.263	3	↓ MOL2 SDF SMILES Flexibase

54861177

Analogs

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Popular Name: (1S,2R)-2-methyl-N-[(1-methyltriazol-4-yl)methyl]cyclopropanamine (1S,2R)-2-methyl-N-[(1-methyltri…

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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)	0.62	3.4	-39.87	2	4	1	47	167.236	3	↓ MOL2 SDF SMILES Flexibase

54861179

Analogs

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Popular Name: (1S,2S)-2-methyl-N-[(1-methyltriazol-4-yl)methyl]cyclopropanamine (1S,2S)-2-methyl-N-[(1-methyltri…

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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)	0.62	3.15	-40.54	2	4	1	47	167.236	3	↓ MOL2 SDF SMILES Flexibase

54861181

Analogs

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Popular Name: (1R,2R)-2-methyl-N-[(1-methyltriazol-4-yl)methyl]cyclopropanamine (1R,2R)-2-methyl-N-[(1-methyltri…

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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)	0.62	3.15	-40.67	2	4	1	47	167.236	3	↓ MOL2 SDF SMILES Flexibase

54861183

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-methyl-N-[(1-methyltriazol-4-yl)methyl]cyclopropanamine (1R,2S)-2-methyl-N-[(1-methyltri…

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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)	0.62	3.4	-40.28	2	4	1	47	167.236	3	↓ MOL2 SDF SMILES Flexibase

52372715

Analogs

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Popular Name: N-[[1-[2-[butyl-[(1S)-1-methylpropyl]amino]ethyl]triazol-4-yl]methyl]cyclopropanamine N-[[1-[2-[butyl-[(1S)-1-methylpr…

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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)	2.69	8.43	-92.33	3	5	2	52	295.475	11	↓ MOL2 SDF SMILES Flexibase

52372716

Analogs

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Popular Name: N-[[1-[2-[butyl-[(1R)-1-methylpropyl]amino]ethyl]triazol-4-yl]methyl]cyclopropanamine N-[[1-[2-[butyl-[(1R)-1-methylpr…

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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)	2.69	8	-92.6	3	5	2	52	295.475	11	↓ MOL2 SDF SMILES Flexibase

52376555

Analogs

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Popular Name: N-[[1-[2-(diallylamino)ethyl]triazol-4-yl]methyl]cyclopropanamine N-[[1-[2-(diallylamino)ethyl]tri…

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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)	1.34	6.86	-93.5	3	5	2	52	263.389	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.34	5.01	-40.11	2	5	1	51	262.381	10	↓ MOL2 SDF SMILES Flexibase

52416792

Analogs

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Popular Name: N-[[1-[2-(dipropylamino)ethyl]triazol-4-yl]methyl]cyclopropanamine N-[[1-[2-(dipropylamino)ethyl]tr…

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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	7.47	-94.07	3	5	2	52	267.421	10	↓ MOL2 SDF SMILES Flexibase

52417992

Analogs

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Popular Name: N-[[1-[2-[butyl(methyl)amino]ethyl]triazol-4-yl]methyl]cyclopropanamine N-[[1-[2-[butyl(methyl)amino]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)	1.48	6.78	-94.89	3	5	2	52	253.394	9	↓ MOL2 SDF SMILES Flexibase

52418780

Analogs

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Popular Name: N-[[1-[2-[butyl(ethyl)amino]ethyl]triazol-4-yl]methyl]cyclopropanamine N-[[1-[2-[butyl(ethyl)amino]ethy…

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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)	1.86	7.48	-94.21	3	5	2	52	267.421	10	↓ MOL2 SDF SMILES Flexibase

52419610

Analogs

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Popular Name: N-[[1-[2-[isopropyl(methyl)amino]ethyl]triazol-4-yl]methyl]cyclopropanamine N-[[1-[2-[isopropyl(methyl)amino…

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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)	0.72	5.8	-92.15	3	5	2	52	239.367	7	↓ MOL2 SDF SMILES Flexibase

52422747

Analogs

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Popular Name: N-[[1-(2-dimethylaminoethyl)triazol-4-yl]methyl]cyclopropanamine N-[[1-(2-dimethylaminoethyl)tria…

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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)	0.05	4.6	-92.97	3	5	2	52	211.313	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.05	2.13	-40.3	2	5	1	51	210.305	6	↓ MOL2 SDF SMILES Flexibase

52423418

Analogs

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Popular Name: N-[[1-[2-[ethyl(2-methylallyl)amino]ethyl]triazol-4-yl]methyl]cyclopropanamine N-[[1-[2-[ethyl(2-methylallyl)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)	1.61	6.68	-93.11	3	5	2	52	265.405	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.61	5	-39.75	2	5	1	51	264.397	9	↓ MOL2 SDF SMILES Flexibase

52443585

Analogs

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Popular Name: N-[[1-[2-(dibutylamino)ethyl]triazol-4-yl]methyl]cyclopropanamine N-[[1-[2-(dibutylamino)ethyl]tri…

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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)	2.92	9.01	-96.29	3	5	2	52	295.475	12	↓ MOL2 SDF SMILES Flexibase

52444176

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[2-[methyl-[(1R)-1-methylpropyl]amino]ethyl]triazol-4-yl]methyl]cyclopropanamine N-[[1-[2-[methyl-[(1R)-1-methylp…

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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)	1.25	6.39	-92.35	3	5	2	52	253.394	8	↓ MOL2 SDF SMILES Flexibase

52444177

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[2-[methyl-[(1S)-1-methylpropyl]amino]ethyl]triazol-4-yl]methyl]cyclopropanamine N-[[1-[2-[methyl-[(1S)-1-methylp…

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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)	1.25	6.38	-92.12	3	5	2	52	253.394	8	↓ MOL2 SDF SMILES Flexibase

52444518

Analogs

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Popular Name: N-[[1-[2-[methyl(propyl)amino]ethyl]triazol-4-yl]methyl]cyclopropanamine N-[[1-[2-[methyl(propyl)amino]et…

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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)	0.92	6	-93.97	3	5	2	52	239.367	8	↓ MOL2 SDF SMILES Flexibase

52446138

Analogs

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Popular Name: N-[[1-[2-[ethyl(methyl)amino]ethyl]triazol-4-yl]methyl]cyclopropanamine N-[[1-[2-[ethyl(methyl)amino]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)	0.42	5.26	-92.62	3	5	2	52	225.34	7	↓ MOL2 SDF SMILES Flexibase

52446863

Analogs

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Popular Name: N-[[1-[2-[ethyl(isopropyl)amino]ethyl]triazol-4-yl]methyl]cyclopropanamine N-[[1-[2-[ethyl(isopropyl)amino]…

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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)	1.09	6.03	-90.31	3	5	2	52	253.394	8	↓ MOL2 SDF SMILES Flexibase

52448406

Analogs

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Popular Name: N-[[1-[2-[ethyl(propyl)amino]ethyl]triazol-4-yl]methyl]cyclopropanamine N-[[1-[2-[ethyl(propyl)amino]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)	1.30	6.71	-92.92	3	5	2	52	253.394	9	↓ MOL2 SDF SMILES Flexibase

52449738

Analogs

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Popular Name: N-[[1-[2-[ethyl(isobutyl)amino]ethyl]triazol-4-yl]methyl]cyclopropanamine N-[[1-[2-[ethyl(isobutyl)amino]e…

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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)	1.54	7.39	-92.69	3	5	2	52	267.421	9	↓ MOL2 SDF SMILES Flexibase

52450413

Analogs

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Popular Name: N-[[1-[2-[isopropyl(propyl)amino]ethyl]triazol-4-yl]methyl]cyclopropanamine N-[[1-[2-[isopropyl(propyl)amino…

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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)	1.60	6.78	-91.37	3	5	2	52	267.421	9	↓ MOL2 SDF SMILES Flexibase

52451259

Analogs

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Popular Name: N-[[1-[2-[ethyl-[(1R)-1-methylpropyl]amino]ethyl]triazol-4-yl]methyl]cyclopropanamine N-[[1-[2-[ethyl-[(1R)-1-methylpr…

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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)	1.63	6.7	-91.23	3	5	2	52	267.421	9	↓ MOL2 SDF SMILES Flexibase

52451261

Analogs

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Popular Name: N-[[1-[2-[ethyl-[(1S)-1-methylpropyl]amino]ethyl]triazol-4-yl]methyl]cyclopropanamine N-[[1-[2-[ethyl-[(1S)-1-methylpr…

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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)	1.63	7.02	-90.66	3	5	2	52	267.421	9	↓ MOL2 SDF SMILES Flexibase

52452691

Analogs

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Popular Name: N-[[1-[2-[isobutyl(methyl)amino]ethyl]triazol-4-yl]methyl]cyclopropanamine N-[[1-[2-[isobutyl(methyl)amino]…

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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)	1.17	6.72	-94.34	3	5	2	52	253.394	8	↓ MOL2 SDF SMILES Flexibase

52454181

Analogs

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Popular Name: N-[[1-[2-[methyl-[(2R)-2-methylbutyl]amino]ethyl]triazol-4-yl]methyl]cyclopropanamine N-[[1-[2-[methyl-[(2R)-2-methylb…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.67	7.37	-95.03	3	5	2	52	267.421	9	↓ MOL2 SDF SMILES Flexibase

52454183

Analogs

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Popular Name: N-[[1-[2-[methyl-[(2S)-2-methylbutyl]amino]ethyl]triazol-4-yl]methyl]cyclopropanamine N-[[1-[2-[methyl-[(2S)-2-methylb…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.67	7.38	-94.69	3	5	2	52	267.421	9	↓ MOL2 SDF SMILES Flexibase

52454805

Analogs

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Popular Name: N-[[1-[2-[methyl(pentyl)amino]ethyl]triazol-4-yl]methyl]cyclopropanamine N-[[1-[2-[methyl(pentyl)amino]et…

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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)	1.99	7.57	-95.41	3	5	2	52	267.421	10	↓ MOL2 SDF SMILES Flexibase

52478133

Analogs

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Popular Name: N-[[1-[2-[1-ethylpropyl(methyl)amino]ethyl]triazol-4-yl]methyl]cyclopropanamine N-[[1-[2-[1-ethylpropyl(methyl)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)	1.79	6.85	-92.89	3	5	2	52	267.421	9	↓ MOL2 SDF SMILES Flexibase

52478531

Analogs

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Popular Name: N-[[1-[2-[[(1R)-1,2-dimethylpropyl]-methyl-amino]ethyl]triazol-4-yl]methyl]cyclopropanamine N-[[1-[2-[[(1R)-1,2-dimethylprop…

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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)	1.50	6.99	-92.71	3	5	2	52	267.421	8	↓ MOL2 SDF SMILES Flexibase

52478532

Analogs

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Popular Name: N-[[1-[2-[[(1S)-1,2-dimethylpropyl]-methyl-amino]ethyl]triazol-4-yl]methyl]cyclopropanamine N-[[1-[2-[[(1S)-1,2-dimethylprop…

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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)	1.50	6.99	-93.36	3	5	2	52	267.421	8	↓ MOL2 SDF SMILES Flexibase

52480666

Analogs

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Popular Name: N-[[1-[2-[methyl-[(1R)-1-methylbutyl]amino]ethyl]triazol-4-yl]methyl]cyclopropanamine N-[[1-[2-[methyl-[(1R)-1-methylb…

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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)	1.81	7.13	-93.1	3	5	2	52	267.421	9	↓ MOL2 SDF SMILES Flexibase

52480667

Analogs

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Popular Name: N-[[1-[2-[methyl-[(1S)-1-methylbutyl]amino]ethyl]triazol-4-yl]methyl]cyclopropanamine N-[[1-[2-[methyl-[(1S)-1-methylb…

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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)	1.81	7.15	-93.4	3	5	2	52	267.421	9	↓ MOL2 SDF SMILES Flexibase

52483322

Analogs

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Popular Name: N-[[1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]triazol-4-yl]methyl]cyclopropanamine N-[[1-[2-[methyl(2,2,2-trifluoro…

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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	3.46	-43.23	2	5	1	51	278.302	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.97	5.65	-99.99	3	5	2	52	279.31	8	↓ MOL2 SDF SMILES Flexibase

52484955

Analogs

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Popular Name: N-[[1-[2-(diisobutylamino)ethyl]triazol-4-yl]methyl]cyclopropanamine N-[[1-[2-(diisobutylamino)ethyl]…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.29	8.61	-91.25	3	5	2	52	295.475	10	↓ MOL2 SDF SMILES Flexibase

52502830

Analogs

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Popular Name: N-[[1-[2-[isopropyl(2,2,2-trifluoroethyl)amino]ethyl]triazol-4-yl]methyl]cyclopropanamine N-[[1-[2-[isopropyl(2,2,2-triflu…

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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)	1.64	4.63	-40.5	2	5	1	51	306.356	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.64	6.44	-95.97	3	5	2	52	307.364	9	↓ MOL2 SDF SMILES Flexibase

52503098

Analogs

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Popular Name: N-[[1-[2-[ethyl(2,2,2-trifluoroethyl)amino]ethyl]triazol-4-yl]methyl]cyclopropanamine N-[[1-[2-[ethyl(2,2,2-trifluoroe…

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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)	1.35	4.29	-40.78	2	5	1	51	292.329	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.35	6.03	-98.5	3	5	2	52	293.337	9	↓ MOL2 SDF SMILES Flexibase

52504087

Analogs

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Popular Name: N-[[1-[2-[propyl(2,2,2-trifluoroethyl)amino]ethyl]triazol-4-yl]methyl]cyclopropanamine N-[[1-[2-[propyl(2,2,2-trifluoro…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.85	5.06	-40.31	2	5	1	51	306.356	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.85	7.05	-101.32	3	5	2	52	307.364	10	↓ MOL2 SDF SMILES Flexibase

52504450

Analogs

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Popular Name: N-[[1-[2-[methyl-[(1S)-1,2,2-trimethylpropyl]amino]ethyl]triazol-4-yl]methyl]cyclopropanamine N-[[1-[2-[methyl-[(1S)-1,2,2-tri…

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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)	2.08	7.2	-93.06	3	5	2	52	281.448	8	↓ MOL2 SDF SMILES Flexibase

52504451

Analogs

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Popular Name: N-[[1-[2-[methyl-[(1R)-1,2,2-trimethylpropyl]amino]ethyl]triazol-4-yl]methyl]cyclopropanamine N-[[1-[2-[methyl-[(1R)-1,2,2-tri…

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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)	2.08	7.27	-92.71	3	5	2	52	281.448	8	↓ MOL2 SDF SMILES Flexibase

52504875

Analogs

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Popular Name: N-[[1-[2-[ethyl-[(1S)-2-methoxy-1-methyl-ethyl]amino]ethyl]triazol-4-yl]methyl]cyclopropanamine N-[[1-[2-[ethyl-[(1S)-2-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)	0.74	5.36	-90.65	3	6	2	61	283.42	10	↓ MOL2 SDF SMILES Flexibase

52504876

Analogs

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Popular Name: N-[[1-[2-[ethyl-[(1R)-2-methoxy-1-methyl-ethyl]amino]ethyl]triazol-4-yl]methyl]cyclopropanamine N-[[1-[2-[ethyl-[(1R)-2-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)	0.74	5.84	-91.04	3	6	2	61	283.42	10	↓ MOL2 SDF SMILES Flexibase

52508589

Analogs

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Popular Name: N-[[1-[2-[isobutyl(2-methoxyethyl)amino]ethyl]triazol-4-yl]methyl]cyclopropanamine N-[[1-[2-[isobutyl(2-methoxyethy…

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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)	1.15	6.55	-93.43	3	6	2	61	297.447	11	↓ MOL2 SDF SMILES Flexibase

52511692

Analogs

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Popular Name: N-[[1-[2-[[(1S)-2-methoxy-1-methyl-ethyl]-methyl-amino]ethyl]triazol-4-yl]methyl]cyclopropanamine N-[[1-[2-[[(1S)-2-methoxy-1-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)	0.36	5.03	-92.41	3	6	2	61	269.393	9	↓ MOL2 SDF SMILES Flexibase

52511694

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[2-[[(1R)-2-methoxy-1-methyl-ethyl]-methyl-amino]ethyl]triazol-4-yl]methyl]cyclopropanamine N-[[1-[2-[[(1R)-2-methoxy-1-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)	0.36	5.05	-92.14	3	6	2	61	269.393	9	↓ MOL2 SDF SMILES Flexibase

52540681

Analogs

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Popular Name: N-[[1-[2-[ethyl(2-ethylbutyl)amino]ethyl]triazol-4-yl]methyl]cyclopropanamine N-[[1-[2-[ethyl(2-ethylbutyl)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)	2.55	8.68	-95.28	3	5	2	52	295.475	11	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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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 = 16709 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
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