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ZINC Item

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52345782

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-N-[2-[4-(methylaminomethyl)triazol-1-yl]ethyl]propan-2-amine N-(cyclopropylmethyl)-N-[2-[4-(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)	1.22	6.14	-93.76	3	5	2	52	253.394	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.22	4.69	-43.72	2	5	1	47	252.386	8	↓ MOL2 SDF SMILES Flexibase

52345783

Analogs

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Popular Name: N-(cyclopropylmethyl)-N-[2-[4-(ethylaminomethyl)triazol-1-yl]ethyl]propan-2-amine N-(cyclopropylmethyl)-N-[2-[4-(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)	1.60	6.88	-93.53	3	5	2	52	267.421	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.60	5.51	-41.58	2	5	1	47	266.413	9	↓ MOL2 SDF SMILES Flexibase

52345784

Analogs

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Popular Name: N-[[1-[2-[cyclopropylmethyl(isopropyl)amino]ethyl]triazol-4-yl]methyl]propan-1-amine N-[[1-[2-[cyclopropylmethyl(isop…

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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)	2.10	7.64	-94.76	3	5	2	52	281.448	10	↓ MOL2 SDF SMILES Flexibase

52345785

Analogs

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Popular Name: N-[[1-[2-[cyclopropylmethyl(isopropyl)amino]ethyl]triazol-4-yl]methyl]propan-2-amine N-[[1-[2-[cyclopropylmethyl(isop…

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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)	1.90	7.4	-92.05	3	5	2	52	281.448	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.90	6.21	-41.31	2	5	1	47	280.44	9	↓ MOL2 SDF SMILES Flexibase

52345787

Analogs

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Popular Name: N-[[1-[2-[cyclopropylmethyl(isopropyl)amino]ethyl]triazol-4-yl]methyl]-2-methyl-propan-2-amine N-[[1-[2-[cyclopropylmethyl(isop…

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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)	2.41	7.94	-91.3	3	5	2	52	295.475	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.41	6.71	-43.14	2	5	1	47	294.467	9	↓ MOL2 SDF SMILES Flexibase

52345788

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[2-[cyclopropylmethyl(isopropyl)amino]ethyl]triazol-4-yl]methyl]-2-methyl-propan-1-amine N-[[1-[2-[cyclopropylmethyl(isop…

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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)	2.35	8.34	-95.47	3	5	2	52	295.475	10	↓ MOL2 SDF SMILES Flexibase

52345793

Analogs

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Popular Name: N-[2-[4-(aminomethyl)triazol-1-yl]ethyl]-N-(cyclopropylmethyl)propan-2-amine N-[2-[4-(aminomethyl)triazol-1-y…

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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)	0.85	4.27	-98.44	4	5	2	63	239.367	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.85	3.86	-41.73	3	5	1	61	238.359	7	↓ MOL2 SDF SMILES Flexibase

52479158

Analogs

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Popular Name: (1S)-1-cyclopropyl-N-methyl-N-[2-[4-(methylaminomethyl)triazol-1-yl]ethyl]ethanamine (1S)-1-cyclopropyl-N-methyl-N-[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)	0.88	5.66	-93.92	3	5	2	52	239.367	7	↓ MOL2 SDF SMILES Flexibase

52479159

Analogs

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Popular Name: (1R)-1-cyclopropyl-N-methyl-N-[2-[4-(methylaminomethyl)triazol-1-yl]ethyl]ethanamine (1R)-1-cyclopropyl-N-methyl-N-[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)	0.88	5.67	-94.69	3	5	2	52	239.367	7	↓ MOL2 SDF SMILES Flexibase

52479160

Analogs

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Popular Name: N-[(1S)-1-cyclopropylethyl]-2-[4-(ethylaminomethyl)triazol-1-yl]-N-methyl-ethanamine N-[(1S)-1-cyclopropylethyl]-2-[4…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.26	6.52	-93.68	3	5	2	52	253.394	8	↓ MOL2 SDF SMILES Flexibase

52479161

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-cyclopropylethyl]-2-[4-(ethylaminomethyl)triazol-1-yl]-N-methyl-ethanamine N-[(1R)-1-cyclopropylethyl]-2-[4…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.26	6.51	-94.5	3	5	2	52	253.394	8	↓ MOL2 SDF SMILES Flexibase

52479162

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[2-[[(1S)-1-cyclopropylethyl]-methyl-amino]ethyl]triazol-4-yl]methyl]propan-1-amine N-[[1-[2-[[(1S)-1-cyclopropyleth…

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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)	1.76	7.27	-94.87	3	5	2	52	267.421	9	↓ MOL2 SDF SMILES Flexibase

52479163

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[2-[[(1R)-1-cyclopropylethyl]-methyl-amino]ethyl]triazol-4-yl]methyl]propan-1-amine N-[[1-[2-[[(1R)-1-cyclopropyleth…

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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)	1.76	7.26	-95.71	3	5	2	52	267.421	9	↓ MOL2 SDF SMILES Flexibase

52479164

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[2-[[(1S)-1-cyclopropylethyl]-methyl-amino]ethyl]triazol-4-yl]methyl]propan-2-amine N-[[1-[2-[[(1S)-1-cyclopropyleth…

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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	7.03	-93.07	3	5	2	52	267.421	8	↓ MOL2 SDF SMILES Flexibase

52479165

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[2-[[(1R)-1-cyclopropylethyl]-methyl-amino]ethyl]triazol-4-yl]methyl]propan-2-amine N-[[1-[2-[[(1R)-1-cyclopropyleth…

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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	7.04	-93.85	3	5	2	52	267.421	8	↓ MOL2 SDF SMILES Flexibase

52479168

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[2-[[(1S)-1-cyclopropylethyl]-methyl-amino]ethyl]triazol-4-yl]methyl]-2-methyl-propan-2-amine N-[[1-[2-[[(1S)-1-cyclopropyleth…

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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)	2.07	7.47	-91.39	3	5	2	52	281.448	8	↓ MOL2 SDF SMILES Flexibase

52479169

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[2-[[(1R)-1-cyclopropylethyl]-methyl-amino]ethyl]triazol-4-yl]methyl]-2-methyl-propan-2-amine N-[[1-[2-[[(1R)-1-cyclopropyleth…

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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)	2.07	7.46	-92.21	3	5	2	52	281.448	8	↓ MOL2 SDF SMILES Flexibase

52479170

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[2-[[(1S)-1-cyclopropylethyl]-methyl-amino]ethyl]triazol-4-yl]methyl]-2-methyl-propan-1-amine N-[[1-[2-[[(1S)-1-cyclopropyleth…

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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)	2.00	7.97	-95.45	3	5	2	52	281.448	9	↓ MOL2 SDF SMILES Flexibase

52479171

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[2-[[(1R)-1-cyclopropylethyl]-methyl-amino]ethyl]triazol-4-yl]methyl]-2-methyl-propan-1-amine N-[[1-[2-[[(1R)-1-cyclopropyleth…

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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)	2.00	7.97	-96.38	3	5	2	52	281.448	9	↓ MOL2 SDF SMILES Flexibase

52479180

Analogs

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Popular Name: (1S)-N-[2-[4-(aminomethyl)triazol-1-yl]ethyl]-1-cyclopropyl-N-methyl-ethanamine (1S)-N-[2-[4-(aminomethyl)triazo…

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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)	0.51	3.8	-98.55	4	5	2	63	225.34	6	↓ MOL2 SDF SMILES Flexibase

52479181

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[2-[4-(aminomethyl)triazol-1-yl]ethyl]-1-cyclopropyl-N-methyl-ethanamine (1R)-N-[2-[4-(aminomethyl)triazo…

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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)	0.51	3.8	-99.34	4	5	2	63	225.34	6	↓ MOL2 SDF SMILES Flexibase

52483615

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-N-methyl-2-[4-(methylaminomethyl)triazol-1-yl]ethanamine N-(cyclopropylmethyl)-N-methyl-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)	0.55	5.24	-95.93	3	5	2	52	225.34	7	↓ MOL2 SDF SMILES Flexibase

52483616

Analogs

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Popular Name: N-(cyclopropylmethyl)-2-[4-(ethylaminomethyl)triazol-1-yl]-N-methyl-ethanamine N-(cyclopropylmethyl)-2-[4-(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)	0.93	6.1	-95.79	3	5	2	52	239.367	8	↓ MOL2 SDF SMILES Flexibase

52483617

Analogs

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Popular Name: N-[[1-[2-[cyclopropylmethyl(methyl)amino]ethyl]triazol-4-yl]methyl]propan-1-amine N-[[1-[2-[cyclopropylmethyl(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)	1.43	6.85	-97.02	3	5	2	52	253.394	9	↓ MOL2 SDF SMILES Flexibase

52483618

Analogs

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Popular Name: N-[[1-[2-[cyclopropylmethyl(methyl)amino]ethyl]triazol-4-yl]methyl]propan-2-amine N-[[1-[2-[cyclopropylmethyl(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)	1.22	6.63	-95.21	3	5	2	52	253.394	8	↓ MOL2 SDF SMILES Flexibase

52483620

Analogs

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Popular Name: N-[[1-[2-[cyclopropylmethyl(methyl)amino]ethyl]triazol-4-yl]methyl]-2-methyl-propan-2-amine N-[[1-[2-[cyclopropylmethyl(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)	1.74	7.05	-93.51	3	5	2	52	267.421	8	↓ MOL2 SDF SMILES Flexibase

52483621

Analogs

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Popular Name: N-[[1-[2-[cyclopropylmethyl(methyl)amino]ethyl]triazol-4-yl]methyl]-2-methyl-propan-1-amine N-[[1-[2-[cyclopropylmethyl(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)	1.67	7.54	-97.64	3	5	2	52	267.421	9	↓ MOL2 SDF SMILES Flexibase

52483626

Analogs

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Popular Name: 2-[4-(aminomethyl)triazol-1-yl]-N-(cyclopropylmethyl)-N-methyl-ethanamine 2-[4-(aminomethyl)triazol-1-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)	0.18	3.38	-100.6	4	5	2	63	211.313	6	↓ MOL2 SDF SMILES Flexibase

52514544

Analogs

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Popular Name: N-(cyclopropylmethyl)-N-[2-[4-(methylaminomethyl)triazol-1-yl]ethyl]propan-1-amine N-(cyclopropylmethyl)-N-[2-[4-(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)	1.43	6.66	-95.89	3	5	2	52	253.394	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.43	5.21	-46.41	2	5	1	47	252.386	9	↓ MOL2 SDF SMILES Flexibase

52514546

Analogs

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Popular Name: N-(cyclopropylmethyl)-N-[2-[4-(ethylaminomethyl)triazol-1-yl]ethyl]propan-1-amine N-(cyclopropylmethyl)-N-[2-[4-(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)	1.81	7.52	-95.69	3	5	2	52	267.421	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.81	6.14	-46.26	2	5	1	47	266.413	10	↓ MOL2 SDF SMILES Flexibase

52514548

Analogs

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Popular Name: N-[[1-[2-[cyclopropylmethyl(propyl)amino]ethyl]triazol-4-yl]methyl]propan-1-amine N-[[1-[2-[cyclopropylmethyl(prop…

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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)	2.31	8.29	-97.08	3	5	2	52	281.448	11	↓ MOL2 SDF SMILES Flexibase

52514550

Analogs

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Popular Name: N-(cyclopropylmethyl)-N-[2-[4-[(isopropylamino)methyl]triazol-1-yl]ethyl]propan-1-amine N-(cyclopropylmethyl)-N-[2-[4-[(…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.10	8.04	-94.24	3	5	2	52	281.448	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.10	6.85	-46.02	2	5	1	47	280.44	10	↓ MOL2 SDF SMILES Flexibase

52514555

Analogs

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Popular Name: N-[[1-[2-[cyclopropylmethyl(propyl)amino]ethyl]triazol-4-yl]methyl]-2-methyl-propan-2-amine N-[[1-[2-[cyclopropylmethyl(prop…

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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)	2.62	8.45	-93.46	3	5	2	52	295.475	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.62	7.23	-45.92	2	5	1	47	294.467	10	↓ MOL2 SDF SMILES Flexibase

52514557

Analogs

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Popular Name: N-[[1-[2-[cyclopropylmethyl(propyl)amino]ethyl]triazol-4-yl]methyl]-2-methyl-propan-1-amine N-[[1-[2-[cyclopropylmethyl(prop…

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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	9	-97.32	3	5	2	52	295.475	11	↓ MOL2 SDF SMILES Flexibase

52514567

Analogs

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Popular Name: N-[2-[4-(aminomethyl)triazol-1-yl]ethyl]-N-(cyclopropylmethyl)propan-1-amine N-[2-[4-(aminomethyl)triazol-1-y…

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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)	1.05	4.82	-100.65	4	5	2	63	239.367	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.05	4.4	-44.55	3	5	1	61	238.359	8	↓ MOL2 SDF SMILES Flexibase

52545379

Analogs

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Popular Name: (1S)-1-cyclopropyl-N-(2-methoxyethyl)-N-[2-[4-(methylaminomethyl)triazol-1-yl]ethyl]ethanamine (1S)-1-cyclopropyl-N-(2-methoxye…

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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)	0.86	4.92	-89.95	3	6	2	61	283.42	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.86	3.48	-42.09	2	6	1	60	282.412	10	↓ MOL2 SDF SMILES Flexibase

52545380

Analogs

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Popular Name: (1R)-1-cyclopropyl-N-(2-methoxyethyl)-N-[2-[4-(methylaminomethyl)triazol-1-yl]ethyl]ethanamine (1R)-1-cyclopropyl-N-(2-methoxye…

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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)	0.86	4.83	-91.6	3	6	2	61	283.42	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.86	3.11	-43.72	2	6	1	60	282.412	10	↓ MOL2 SDF SMILES Flexibase

52545381

Analogs

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Popular Name: N-[(1S)-1-cyclopropylethyl]-2-[4-(ethylaminomethyl)triazol-1-yl]-N-(2-methoxyethyl)ethanamine N-[(1S)-1-cyclopropylethyl]-2-[4…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.24	5.8	-89.79	3	6	2	61	297.447	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.24	3.95	-41.75	2	6	1	60	296.439	11	↓ MOL2 SDF SMILES Flexibase

52545382

Analogs

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Popular Name: N-[(1R)-1-cyclopropylethyl]-2-[4-(ethylaminomethyl)triazol-1-yl]-N-(2-methoxyethyl)ethanamine N-[(1R)-1-cyclopropylethyl]-2-[4…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.24	6.51	-93.89	3	6	2	61	297.447	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.24	4.18	-41.86	2	6	1	60	296.439	11	↓ MOL2 SDF SMILES Flexibase

52545389

Analogs

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Popular Name: (1S)-N-[2-[4-(aminomethyl)triazol-1-yl]ethyl]-1-cyclopropyl-N-(2-methoxyethyl)ethanamine (1S)-N-[2-[4-(aminomethyl)triazo…

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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	3.05	-94.62	4	6	2	72	269.393	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.49	1.6	-47.29	3	6	1	71	268.385	9	↓ MOL2 SDF SMILES Flexibase

52545390

Analogs

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Popular Name: (1R)-N-[2-[4-(aminomethyl)triazol-1-yl]ethyl]-1-cyclopropyl-N-(2-methoxyethyl)ethanamine (1R)-N-[2-[4-(aminomethyl)triazo…

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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	2.95	-96.25	4	6	2	72	269.393	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.49	1.24	-48.87	3	6	1	71	268.385	9	↓ MOL2 SDF SMILES Flexibase

68948628

Analogs

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Popular Name: 2-[4-(aminomethyl)triazol-1-yl]-N-(cyclopropylmethyl)-N-ethyl-ethanamine 2-[4-(aminomethyl)triazol-1-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)	0.55	4.07	-99.76	4	5	2	63	225.34	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.55	3.67	-43.96	3	5	1	61	224.332	7	↓ MOL2 SDF SMILES Flexibase

69238544

Analogs

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Popular Name: 1-[2-[cyclopropylmethyl(ethyl)amino]ethyl]triazole-4-carboxylic 1-[2-[cyclopropylmethyl(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)	0.94	6.51	-72.17	1	6	0	75	238.291	7	↓ MOL2 SDF SMILES Flexibase

69263446

Analogs

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Popular Name: N-(cyclopropylmethyl)-N-ethyl-2-[4-(methylaminomethyl)triazol-1-yl]ethanamine N-(cyclopropylmethyl)-N-ethyl-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)	0.93	5.95	-95.14	3	5	2	52	239.367	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.93	4.49	-45.9	2	5	1	47	238.359	8	↓ MOL2 SDF SMILES Flexibase

69263450

Analogs

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Popular Name: N-(cyclopropylmethyl)-N-ethyl-2-[4-(ethylaminomethyl)triazol-1-yl]ethanamine N-(cyclopropylmethyl)-N-ethyl-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)	1.30	6.81	-94.88	3	5	2	52	253.394	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.30	5.43	-43.69	2	5	1	47	252.386	9	↓ MOL2 SDF SMILES Flexibase

69263794

Analogs

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Popular Name: N-[[1-[2-[cyclopropylmethyl(ethyl)amino]ethyl]triazol-4-yl]methyl]propan-2-amine N-[[1-[2-[cyclopropylmethyl(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)	1.60	7.33	-94.42	3	5	2	52	267.421	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.60	6.11	-45.69	2	5	1	47	266.413	9	↓ MOL2 SDF SMILES Flexibase

69263798

Analogs

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Popular Name: N-[[1-[2-[cyclopropylmethyl(ethyl)amino]ethyl]triazol-4-yl]methyl]-2-methyl-propan-1-amine N-[[1-[2-[cyclopropylmethyl(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)	2.05	8.25	-96.84	3	5	2	52	281.448	10	↓ MOL2 SDF SMILES Flexibase

69263939

Analogs

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Popular Name: N-[[1-[2-[cyclopropylmethyl(ethyl)amino]ethyl]triazol-4-yl]methyl]-2-methyl-propan-2-amine N-[[1-[2-[cyclopropylmethyl(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)	2.11	7.75	-92.65	3	5	2	52	281.448	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.11	6.52	-45.43	2	5	1	47	280.44	9	↓ MOL2 SDF SMILES Flexibase

69264009

Analogs

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Popular Name: N-[[1-[2-[cyclopropylmethyl(ethyl)amino]ethyl]triazol-4-yl]methyl]propan-1-amine N-[[1-[2-[cyclopropylmethyl(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)	1.81	7.56	-96.15	3	5	2	52	267.421	10	↓ MOL2 SDF SMILES Flexibase

69264840

Analogs

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Popular Name: 1-[2-[cyclopropylmethyl(ethyl)amino]ethyl]triazole-4-carbohydrazide 1-[2-[cyclopropylmethyl(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)	-0.25	2.78	-47.66	4	7	1	90	253.33	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
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Structural Results Found: (before additional filtering)

SQL Query Was

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Embed Link to Results

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
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