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62321731

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]cyclohexanecarbaldehyde 1-[[methyl-[(1-methylimidazol-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)	1.71	6.65	-31.4	1	4	1	39	250.366	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.71	6.07	-7.55	0	4	0	38	249.358	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.71	8.08	-46.75	1	4	1	39	250.366	5	↓ MOL2 SDF SMILES Flexibase

62321943

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]cyclohexanamine 1-[[methyl-[(1-methylimidazol-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)	1.29	4.69	-96.56	4	4	2	50	238.379	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.29	4	-37.39	3	4	1	49	237.371	4	↓ MOL2 SDF SMILES Flexibase

62321991

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]cyclohexanamine 4-[[methyl-[(1-methylimidazol-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)	0.08	4.45	-82.98	4	4	2	50	238.379	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.08	3.85	-44.45	3	4	1	49	237.371	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.08	6.44	-172.15	5	4	3	51	239.387	4	↓ MOL2 SDF SMILES Flexibase

62322834

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[1-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]cyclohexyl]methanamine N-methyl-1-[1-[[methyl-[(1-methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.68	7.02	-84.49	3	4	2	39	266.433	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.68	6.4	-47.06	2	4	1	38	265.425	6	↓ MOL2 SDF SMILES Flexibase

62322838

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]cyclohexyl]methyl]ethanamine N-[[1-[[methyl-[(1-methylimidazo…

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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)	1.70	7.87	-83.9	3	4	2	39	280.46	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.70	7.27	-45.48	2	4	1	38	279.452	7	↓ MOL2 SDF SMILES Flexibase

62322842

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]cyclohexyl]methyl]propan-1-amine N-[[1-[[methyl-[(1-methylimidazo…

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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)	2.21	8.63	-85.29	3	4	2	39	294.487	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.21	8.02	-46.36	2	4	1	38	293.479	8	↓ MOL2 SDF SMILES Flexibase

62322846

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]cyclohexyl]methyl]propan-2-amine N-[[1-[[methyl-[(1-methylimidazo…

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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	8.41	-82.74	3	4	2	39	294.487	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.35	7.74	-43.35	2	4	1	38	293.479	7	↓ MOL2 SDF SMILES Flexibase

62322962

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-(aminomethyl)cyclohexyl]methyl]-N-methyl-1-(1-methylimidazol-2-yl)methanamine N-[[1-(aminomethyl)cyclohexyl]me…

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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)	0.70	5.2	-90.65	4	4	2	50	252.406	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.70	4.57	-52.89	3	4	1	49	251.398	5	↓ MOL2 SDF SMILES Flexibase

62323061

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-4-methyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]cyclohexanamine (1S,2S,4R)-4-methyl-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)	0.56	5.07	-89.82	4	4	2	50	252.406	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.56	4.84	-51.77	3	4	1	49	251.398	4	↓ MOL2 SDF SMILES Flexibase

62323063

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-4-methyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]cyclohexanamine (1S,2S,4S)-4-methyl-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)	0.56	4.88	-94.4	4	4	2	50	252.406	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.56	4.25	-52.03	3	4	1	49	251.398	4	↓ MOL2 SDF SMILES Flexibase

62323070

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-4-methyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]cyclohexanamine (1R,2S,4R)-4-methyl-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)	0.56	4.9	-90.64	4	4	2	50	252.406	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.56	4.67	-49.96	3	4	1	49	251.398	4	↓ MOL2 SDF SMILES Flexibase

62323072

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-4-methyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]cyclohexanamine (1R,2S,4S)-4-methyl-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)	0.56	4.68	-90.92	4	4	2	50	252.406	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.56	4.46	-50.19	3	4	1	49	251.398	4	↓ MOL2 SDF SMILES Flexibase

62323076

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-N,4-dimethyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]cyclohexanamine (1S,2S,4R)-N,4-dimethyl-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)	1.47	7.08	-90.68	3	4	2	39	266.433	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.47	6.48	-35.93	2	4	1	38	265.425	5	↓ MOL2 SDF SMILES Flexibase

62323079

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-N,4-dimethyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]cyclohexanamine (1S,2S,4S)-N,4-dimethyl-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)	1.47	6.6	-89.14	3	4	2	39	266.433	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.47	5.98	-46.45	2	4	1	38	265.425	5	↓ MOL2 SDF SMILES Flexibase

62323083

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-N,4-dimethyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]cyclohexanamine (1R,2S,4R)-N,4-dimethyl-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)	1.47	6.62	-85.21	3	4	2	39	266.433	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.47	6.4	-44.42	2	4	1	38	265.425	5	↓ MOL2 SDF SMILES Flexibase

62323094

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-N,4-dimethyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]cyclohexanamine (1R,2S,4S)-N,4-dimethyl-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)	1.47	6.53	-87.75	3	4	2	39	266.433	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.47	6.01	-46.85	2	4	1	38	265.425	5	↓ MOL2 SDF SMILES Flexibase

62323096

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4S)-N-ethyl-4-methyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]cyclohexanamine (1R,2R,4S)-N-ethyl-4-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)	1.84	7.81	-87.81	3	4	2	39	280.46	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.84	7.62	-44.37	2	4	1	38	279.452	6	↓ MOL2 SDF SMILES Flexibase

62323098

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4S)-N-ethyl-4-methyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]cyclohexanamine (1S,2R,4S)-N-ethyl-4-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)	1.84	7.49	-87.67	3	4	2	39	280.46	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.84	7.31	-44.77	2	4	1	38	279.452	6	↓ MOL2 SDF SMILES Flexibase

62323100

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4R)-N-ethyl-4-methyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]cyclohexanamine (1R,2R,4R)-N-ethyl-4-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)	1.84	7.25	-88.45	3	4	2	39	280.46	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.84	7.06	-45.85	2	4	1	38	279.452	6	↓ MOL2 SDF SMILES Flexibase

62323101

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4R)-N-ethyl-4-methyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]cyclohexanamine (1S,2R,4R)-N-ethyl-4-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)	1.84	7.4	-83.98	3	4	2	39	280.46	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.84	6.76	-46.05	2	4	1	38	279.452	6	↓ MOL2 SDF SMILES Flexibase

62323104

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4S)-4-methyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-N-propyl-cyclohexanamine (1R,2R,4S)-4-methyl-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)	2.34	8.58	-89.15	3	4	2	39	294.487	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.34	8.39	-45.05	2	4	1	38	293.479	7	↓ MOL2 SDF SMILES Flexibase

62323107

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4S)-4-methyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-N-propyl-cyclohexanamine (1S,2R,4S)-4-methyl-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)	2.34	8.25	-89.26	3	4	2	39	294.487	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.34	8.06	-45.63	2	4	1	38	293.479	7	↓ MOL2 SDF SMILES Flexibase

62323110

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4R)-4-methyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-N-propyl-cyclohexanamine (1R,2R,4R)-4-methyl-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)	2.34	8.01	-90.02	3	4	2	39	294.487	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.34	7.81	-46.75	2	4	1	38	293.479	7	↓ MOL2 SDF SMILES Flexibase

62323113

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4R)-4-methyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-N-propyl-cyclohexanamine (1S,2R,4R)-4-methyl-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)	2.34	8.04	-89.02	3	4	2	39	294.487	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.34	7.76	-45.23	2	4	1	38	293.479	7	↓ MOL2 SDF SMILES Flexibase

62323115

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-4-ethyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]cyclohexanamine (1S,2S,4R)-4-ethyl-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)	1.24	5.72	-90.45	4	4	2	50	266.433	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.24	5.49	-52.24	3	4	1	49	265.425	5	↓ MOL2 SDF SMILES Flexibase

62323117

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-4-ethyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]cyclohexanamine (1S,2S,4S)-4-ethyl-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)	1.24	5.53	-94.77	4	4	2	50	266.433	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.24	4.9	-52.09	3	4	1	49	265.425	5	↓ MOL2 SDF SMILES Flexibase

62323120

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-4-ethyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]cyclohexanamine (1R,2S,4R)-4-ethyl-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)	1.24	5.78	-94.12	4	4	2	50	266.433	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.24	5.14	-52.42	3	4	1	49	265.425	5	↓ MOL2 SDF SMILES Flexibase

62323122

Analogs

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Popular Name: (1R,2S,4S)-4-ethyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]cyclohexanamine (1R,2S,4S)-4-ethyl-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)	1.24	5.3	-91.57	4	4	2	50	266.433	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.24	5.07	-50.66	3	4	1	49	265.425	5	↓ MOL2 SDF SMILES Flexibase

62323125

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-4-ethyl-N-methyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]cyclohexanamine (1S,2S,4R)-4-ethyl-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)	2.15	7.48	-85.01	3	4	2	39	280.46	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.15	7.26	-46.43	2	4	1	38	279.452	6	↓ MOL2 SDF SMILES Flexibase

62323128

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-4-ethyl-N-methyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]cyclohexanamine (1S,2S,4S)-4-ethyl-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)	2.15	7.25	-89.61	3	4	2	39	280.46	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.15	6.63	-46.5	2	4	1	38	279.452	6	↓ MOL2 SDF SMILES Flexibase

62323131

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-4-ethyl-N-methyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]cyclohexanamine (1R,2S,4R)-4-ethyl-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)	2.15	7.51	-88.72	3	4	2	39	280.46	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.15	6.87	-46.67	2	4	1	38	279.452	6	↓ MOL2 SDF SMILES Flexibase

62323134

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-4-ethyl-N-methyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]cyclohexanamine (1R,2S,4S)-4-ethyl-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)	2.15	7.11	-88.8	3	4	2	39	280.46	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.15	6.62	-47.2	2	4	1	38	279.452	6	↓ MOL2 SDF SMILES Flexibase

62323136

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-N,4-diethyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]cyclohexanamine (1S,2S,4R)-N,4-diethyl-2-[[methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.53	8.56	-90.12	3	4	2	39	294.487	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	7.94	-34.8	2	4	1	38	293.479	7	↓ MOL2 SDF SMILES Flexibase

62323137

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-N,4-diethyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]cyclohexanamine (1S,2S,4S)-N,4-diethyl-2-[[methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.53	7.88	-84.11	3	4	2	39	294.487	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	7.64	-42.72	2	4	1	38	293.479	7	↓ MOL2 SDF SMILES Flexibase

62323141

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-N,4-diethyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]cyclohexanamine (1R,2S,4R)-N,4-diethyl-2-[[methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.53	8.35	-87.8	3	4	2	39	294.487	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	7.72	-45.22	2	4	1	38	293.479	7	↓ MOL2 SDF SMILES Flexibase

62323143

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-N,4-diethyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]cyclohexanamine (1R,2S,4S)-N,4-diethyl-2-[[methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.53	7.86	-85.2	3	4	2	39	294.487	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	7.64	-43.76	2	4	1	38	293.479	7	↓ MOL2 SDF SMILES Flexibase

62323145

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-4-propyl-cyclohexanamine (1S,2S,4R)-2-[[methyl-[(1-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)	1.80	6.47	-90.71	4	4	2	50	280.46	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.80	6.25	-52.44	3	4	1	49	279.452	6	↓ MOL2 SDF SMILES Flexibase

62323148

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-4-propyl-cyclohexanamine (1S,2S,4S)-2-[[methyl-[(1-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)	1.80	6.07	-90.52	4	4	2	50	280.46	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.80	5.84	-49.35	3	4	1	49	279.452	6	↓ MOL2 SDF SMILES Flexibase

62323150

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-4-propyl-cyclohexanamine (1R,2S,4R)-2-[[methyl-[(1-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)	1.80	6.53	-94.42	4	4	2	50	280.46	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.80	5.9	-52.48	3	4	1	49	279.452	6	↓ MOL2 SDF SMILES Flexibase

62323152

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-4-propyl-cyclohexanamine (1R,2S,4S)-2-[[methyl-[(1-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)	1.80	6.16	-94.94	4	4	2	50	280.46	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.80	5.66	-53.3	3	4	1	49	279.452	6	↓ MOL2 SDF SMILES Flexibase

62323154

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-N-methyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-4-propyl-cyclohexanamine (1S,2S,4R)-N-methyl-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)	2.71	8.23	-85.19	3	4	2	39	294.487	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.71	8	-46.58	2	4	1	38	293.479	7	↓ MOL2 SDF SMILES Flexibase

62323157

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-N-methyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-4-propyl-cyclohexanamine (1S,2S,4S)-N-methyl-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)	2.71	7.79	-85.54	3	4	2	39	294.487	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.71	7.56	-44.18	2	4	1	38	293.479	7	↓ MOL2 SDF SMILES Flexibase

62323163

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-N-methyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-4-propyl-cyclohexanamine (1R,2S,4R)-N-methyl-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)	2.71	8.02	-85.71	3	4	2	39	294.487	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.71	7.79	-44.68	2	4	1	38	293.479	7	↓ MOL2 SDF SMILES Flexibase

62323165

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Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-N-methyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-4-propyl-cyclohexanamine (1R,2S,4S)-N-methyl-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)	2.71	7.89	-89.43	3	4	2	39	294.487	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.71	7.39	-47.41	2	4	1	38	293.479	7	↓ MOL2 SDF SMILES Flexibase

62323167

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Popular Name: (1S,2S,4R)-4-tert-butyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]cyclohexanamine (1S,2S,4R)-4-tert-butyl-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)	1.88	6.47	-92.4	4	4	2	50	294.487	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	6.24	-53.29	3	4	1	49	293.479	5	↓ MOL2 SDF SMILES Flexibase

62323168

Analogs

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Popular Name: (1S,2S,4S)-4-tert-butyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]cyclohexanamine (1S,2S,4S)-4-tert-butyl-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)	1.88	6.06	-91.38	4	4	2	50	294.487	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	5.75	-49.5	3	4	1	49	293.479	5	↓ MOL2 SDF SMILES Flexibase

62323171

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-4-tert-butyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]cyclohexanamine (1R,2S,4R)-4-tert-butyl-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)	1.88	6.28	-92.19	4	4	2	50	294.487	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	6.06	-50.6	3	4	1	49	293.479	5	↓ MOL2 SDF SMILES Flexibase

62323174

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-4-tert-butyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]cyclohexanamine (1R,2S,4S)-4-tert-butyl-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)	1.88	6.16	-85.14	4	4	2	50	294.487	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	5.85	-48.67	3	4	1	49	293.479	5	↓ MOL2 SDF SMILES Flexibase

62323237

Analogs

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Popular Name: (1S,2S,4R)-4-isopropyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]cyclohexanamine (1S,2S,4R)-4-isopropyl-2-[[methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.06	6.18	-91.39	4	4	2	50	280.46	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.06	5.96	-52.71	3	4	1	49	279.452	5	↓ MOL2 SDF SMILES Flexibase

62323240

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-4-isopropyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]cyclohexanamine (1S,2S,4S)-4-isopropyl-2-[[methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.06	6	-95.59	4	4	2	50	280.46	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.06	5.37	-51.95	3	4	1	49	279.452	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 99174
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 = 99174 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=99174&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": "99174"        

    });
</script>

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