ZINC 12

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ZINC Item

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53336946

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[[(2S)-tetrahydrofuran-2-yl]methyl]cycloheptanamine (1R,2R)-2-[[(2S)-tetrahydrofuran…

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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	4.3	-44.13	3	2	1	37	198.33	2	↓ MOL2 SDF SMILES Flexibase

53336951

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[[(2S)-tetrahydrofuran-2-yl]methyl]cycloheptanamine (1R,2S)-2-[[(2S)-tetrahydrofuran…

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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	4.65	-44.12	3	2	1	37	198.33	2	↓ MOL2 SDF SMILES Flexibase

53336953

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(2S)-tetrahydrofuran-2-yl]methyl]cycloheptanamine (1S,2R)-2-[[(2S)-tetrahydrofuran…

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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	4.32	-42.95	3	2	1	37	198.33	2	↓ MOL2 SDF SMILES Flexibase

53336956

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(2S)-tetrahydrofuran-2-yl]methyl]cycloheptanamine (1S,2S)-2-[[(2S)-tetrahydrofuran…

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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	4.6	-44.41	3	2	1	37	198.33	2	↓ MOL2 SDF SMILES Flexibase

53336958

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-N-methyl-2-[[(2S)-tetrahydrofuran-2-yl]methyl]cycloheptanamine (1R,2R)-N-methyl-2-[[(2S)-tetrah…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.02	6.09	-38.47	2	2	1	26	212.357	3	↓ MOL2 SDF SMILES Flexibase

53336962

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-N-methyl-2-[[(2S)-tetrahydrofuran-2-yl]methyl]cycloheptanamine (1S,2R)-N-methyl-2-[[(2S)-tetrah…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.02	6.18	-37.66	2	2	1	26	212.357	3	↓ MOL2 SDF SMILES Flexibase

53336967

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-N-methyl-2-[[(2S)-tetrahydrofuran-2-yl]methyl]cycloheptanamine (1R,2S)-N-methyl-2-[[(2S)-tetrah…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.02	6.58	-38.24	2	2	1	26	212.357	3	↓ MOL2 SDF SMILES Flexibase

53336970

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-N-methyl-2-[[(2S)-tetrahydrofuran-2-yl]methyl]cycloheptanamine (1S,2S)-N-methyl-2-[[(2S)-tetrah…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.02	6.13	-37.68	2	2	1	26	212.357	3	↓ MOL2 SDF SMILES Flexibase

53336973

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-N-ethyl-2-[[(2S)-tetrahydrofuran-2-yl]methyl]cycloheptanamine (1R,2R)-N-ethyl-2-[[(2S)-tetrahy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.39	6.92	-36.95	2	2	1	26	226.384	4	↓ MOL2 SDF SMILES Flexibase

53336978

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-N-ethyl-2-[[(2S)-tetrahydrofuran-2-yl]methyl]cycloheptanamine (1S,2R)-N-ethyl-2-[[(2S)-tetrahy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.39	7.01	-36.15	2	2	1	26	226.384	4	↓ MOL2 SDF SMILES Flexibase

53336980

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-N-ethyl-2-[[(2S)-tetrahydrofuran-2-yl]methyl]cycloheptanamine (1R,2S)-N-ethyl-2-[[(2S)-tetrahy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.39	7.42	-36.6	2	2	1	26	226.384	4	↓ MOL2 SDF SMILES Flexibase

53336984

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-N-ethyl-2-[[(2S)-tetrahydrofuran-2-yl]methyl]cycloheptanamine (1S,2S)-N-ethyl-2-[[(2S)-tetrahy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.39	6.98	-35.92	2	2	1	26	226.384	4	↓ MOL2 SDF SMILES Flexibase

53336988

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-N-propyl-2-[[(2S)-tetrahydrofuran-2-yl]methyl]cycloheptanamine (1R,2R)-N-propyl-2-[[(2S)-tetrah…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.90	7.68	-37.71	2	2	1	26	240.411	5	↓ MOL2 SDF SMILES Flexibase

53336990

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-N-propyl-2-[[(2S)-tetrahydrofuran-2-yl]methyl]cycloheptanamine (1S,2R)-N-propyl-2-[[(2S)-tetrah…

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Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.90	7.77	-36.93	2	2	1	26	240.411	5	↓ MOL2 SDF SMILES Flexibase

53336994

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-N-propyl-2-[[(2S)-tetrahydrofuran-2-yl]methyl]cycloheptanamine (1R,2S)-N-propyl-2-[[(2S)-tetrah…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.90	8.18	-37.43	2	2	1	26	240.411	5	↓ MOL2 SDF SMILES Flexibase

53336996

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-N-propyl-2-[[(2S)-tetrahydrofuran-2-yl]methyl]cycloheptanamine (1S,2S)-N-propyl-2-[[(2S)-tetrah…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.90	7.73	-36.62	2	2	1	26	240.411	5	↓ MOL2 SDF SMILES Flexibase

53338668

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[[(2S)-tetrahydrofuran-2-yl]methyl]cycloheptanol (1R,2R)-2-[[(2S)-tetrahydrofuran…

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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)	2.60	3.69	-2.77	1	2	0	29	198.306	2	↓ MOL2 SDF SMILES Flexibase

53338673

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[[(2S)-tetrahydrofuran-2-yl]methyl]cycloheptanol (1R,2S)-2-[[(2S)-tetrahydrofuran…

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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)	2.60	4.14	-2.51	1	2	0	29	198.306	2	↓ MOL2 SDF SMILES Flexibase

53338677

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(2S)-tetrahydrofuran-2-yl]methyl]cycloheptanol (1S,2R)-2-[[(2S)-tetrahydrofuran…

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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)	2.60	3.72	-3.76	1	2	0	29	198.306	2	↓ MOL2 SDF SMILES Flexibase

53338679

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(2S)-tetrahydrofuran-2-yl]methyl]cycloheptanol (1S,2S)-2-[[(2S)-tetrahydrofuran…

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Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.60	3.72	-2.62	1	2	0	29	198.306	2	↓ MOL2 SDF SMILES Flexibase

53338903

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(1R,2R)-2-chlorocycloheptyl]methyl]tetrahydrofuran (2S)-2-[[(1R,2R)-2-chlorocyclohe…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.84	7.8	-1.53	0	1	0	9	216.752	2	↓ MOL2 SDF SMILES Flexibase

53338906

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(1S,2R)-2-chlorocycloheptyl]methyl]tetrahydrofuran (2S)-2-[[(1S,2R)-2-chlorocyclohe…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.84	7.61	-1.15	0	1	0	9	216.752	2	↓ MOL2 SDF SMILES Flexibase

53338909

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(1R,2S)-2-chlorocycloheptyl]methyl]tetrahydrofuran (2S)-2-[[(1R,2S)-2-chlorocyclohe…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.84	7.28	-2.17	0	1	0	9	216.752	2	↓ MOL2 SDF SMILES Flexibase

53338912

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(1S,2S)-2-chlorocycloheptyl]methyl]tetrahydrofuran (2S)-2-[[(1S,2S)-2-chlorocyclohe…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.84	7.23	-1.43	0	1	0	9	216.752	2	↓ MOL2 SDF SMILES Flexibase

53339090

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(1R,2R)-2-bromocycloheptyl]methyl]tetrahydrofuran (2S)-2-[[(1R,2R)-2-bromocyclohep…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.97	7.89	-1.21	0	1	0	9	261.203	2	↓ MOL2 SDF SMILES Flexibase

53339093

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(1S,2R)-2-bromocycloheptyl]methyl]tetrahydrofuran (2S)-2-[[(1S,2R)-2-bromocyclohep…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.97	7.7	-1.08	0	1	0	9	261.203	2	↓ MOL2 SDF SMILES Flexibase

53339095

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(1R,2S)-2-bromocycloheptyl]methyl]tetrahydrofuran (2S)-2-[[(1R,2S)-2-bromocyclohep…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.97	7.37	-1.96	0	1	0	9	261.203	2	↓ MOL2 SDF SMILES Flexibase

53339096

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(1S,2S)-2-bromocycloheptyl]methyl]tetrahydrofuran (2S)-2-[[(1S,2S)-2-bromocyclohep…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.97	7.32	-1.33	0	1	0	9	261.203	2	↓ MOL2 SDF SMILES Flexibase

70788080

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(1R,3R)-3-chlorocycloheptyl]methyl]tetrahydrofuran (2S)-2-[[(1R,3R)-3-chlorocyclohe…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.79	7.37	-2.35	0	1	0	9	216.752	2	↓ MOL2 SDF SMILES Flexibase

70788076

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(1R,3S)-3-chlorocycloheptyl]methyl]tetrahydrofuran (2S)-2-[[(1R,3S)-3-chlorocyclohe…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.79	7.4	-2.27	0	1	0	9	216.752	2	↓ MOL2 SDF SMILES Flexibase

70788074

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(1S,3R)-3-chlorocycloheptyl]methyl]tetrahydrofuran (2S)-2-[[(1S,3R)-3-chlorocyclohe…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.79	7.4	-2.41	0	1	0	9	216.752	2	↓ MOL2 SDF SMILES Flexibase

70788071

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(1S,3S)-3-chlorocycloheptyl]methyl]tetrahydrofuran (2S)-2-[[(1S,3S)-3-chlorocyclohe…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.79	7.39	-2.28	0	1	0	9	216.752	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 45233
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 = 45233 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=45233&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": "45233"        

    });
</script>

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