ZINC 12

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ZINC Item

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52946456

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-tetrahydropyran-4-yl-propan-1-amine (2R)-2-[(3S)-1,1-dioxothiolan-3-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.60	0.74	-69.14	3	4	1	71	262.395	4	↓ MOL2 SDF SMILES Flexibase

52946457

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-tetrahydropyran-4-yl-propan-1-amine (2S)-2-[(3S)-1,1-dioxothiolan-3-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.60	0.91	-67.32	3	4	1	71	262.395	4	↓ MOL2 SDF SMILES Flexibase

52946458

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3R)-1,1-dioxothiolan-3-yl]-3-tetrahydropyran-4-yl-propan-1-amine (2R)-2-[(3R)-1,1-dioxothiolan-3-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.60	0.74	-66.42	3	4	1	71	262.395	4	↓ MOL2 SDF SMILES Flexibase

52946459

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3R)-1,1-dioxothiolan-3-yl]-3-tetrahydropyran-4-yl-propan-1-amine (2S)-2-[(3R)-1,1-dioxothiolan-3-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.60	0.91	-72.18	3	4	1	71	262.395	4	↓ MOL2 SDF SMILES Flexibase

52950042

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-3-tetrahydropyran-4-yl-propan-1-amine (2S)-2-[(3S)-1,1-dioxothiolan-3-…

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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)	1.58	2.8	-61.4	2	4	1	60	276.422	5	↓ MOL2 SDF SMILES Flexibase

52950044

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-3-tetrahydropyran-4-yl-propan-1-amine (2R)-2-[(3S)-1,1-dioxothiolan-3-…

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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)	1.58	2.61	-63.33	2	4	1	60	276.422	5	↓ MOL2 SDF SMILES Flexibase

52950046

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-tetrahydropyran-4-yl-propan-1-amine (2S)-2-[(3R)-1,1-dioxothiolan-3-…

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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)	1.58	2.81	-65.78	2	4	1	60	276.422	5	↓ MOL2 SDF SMILES Flexibase

52950048

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-tetrahydropyran-4-yl-propan-1-amine (2R)-2-[(3R)-1,1-dioxothiolan-3-…

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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)	1.58	2.6	-60.79	2	4	1	60	276.422	5	↓ MOL2 SDF SMILES Flexibase

52950615

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-3-tetrahydropyran-4-yl-propan-1-amine (2S)-2-[(3S)-1,1-dioxothiolan-3-…

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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	3.39	-63.66	2	4	1	60	290.449	6	↓ MOL2 SDF SMILES Flexibase

52950616

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-3-tetrahydropyran-4-yl-propan-1-amine (2R)-2-[(3S)-1,1-dioxothiolan-3-…

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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	3.61	-63.63	2	4	1	60	290.449	6	↓ MOL2 SDF SMILES Flexibase

52950618

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-3-tetrahydropyran-4-yl-propan-1-amine (2S)-2-[(3R)-1,1-dioxothiolan-3-…

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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	3.44	-63.43	2	4	1	60	290.449	6	↓ MOL2 SDF SMILES Flexibase

52950619

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-3-tetrahydropyran-4-yl-propan-1-amine (2R)-2-[(3R)-1,1-dioxothiolan-3-…

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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	3.82	-58.54	2	4	1	60	290.449	6	↓ MOL2 SDF SMILES Flexibase

52951054

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3S)-1,1-dioxothiolan-3-yl]-N-propyl-3-tetrahydropyran-4-yl-propan-1-amine (2S)-2-[(3S)-1,1-dioxothiolan-3-…

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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	4.14	-64.97	2	4	1	60	304.476	7	↓ MOL2 SDF SMILES Flexibase

52951056

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3S)-1,1-dioxothiolan-3-yl]-N-propyl-3-tetrahydropyran-4-yl-propan-1-amine (2R)-2-[(3S)-1,1-dioxothiolan-3-…

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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	4.38	-64.79	2	4	1	60	304.476	7	↓ MOL2 SDF SMILES Flexibase

52951058

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3R)-1,1-dioxothiolan-3-yl]-N-propyl-3-tetrahydropyran-4-yl-propan-1-amine (2S)-2-[(3R)-1,1-dioxothiolan-3-…

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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	4.2	-64.75	2	4	1	60	304.476	7	↓ MOL2 SDF SMILES Flexibase

52951060

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3R)-1,1-dioxothiolan-3-yl]-N-propyl-3-tetrahydropyran-4-yl-propan-1-amine (2R)-2-[(3R)-1,1-dioxothiolan-3-…

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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	4.59	-59.66	2	4	1	60	304.476	7	↓ MOL2 SDF SMILES Flexibase

52951422

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3S)-1,1-dioxothiolan-3-yl]-N-isopropyl-3-tetrahydropyran-4-yl-propan-1-amine (2S)-2-[(3S)-1,1-dioxothiolan-3-…

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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)	2.25	3.92	-62.16	2	4	1	60	304.476	6	↓ MOL2 SDF SMILES Flexibase

52951425

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3S)-1,1-dioxothiolan-3-yl]-N-isopropyl-3-tetrahydropyran-4-yl-propan-1-amine (2R)-2-[(3S)-1,1-dioxothiolan-3-…

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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)	2.25	4.13	-62.23	2	4	1	60	304.476	6	↓ MOL2 SDF SMILES Flexibase

52951426

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3R)-1,1-dioxothiolan-3-yl]-N-isopropyl-3-tetrahydropyran-4-yl-propan-1-amine (2S)-2-[(3R)-1,1-dioxothiolan-3-…

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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)	2.25	3.97	-62.05	2	4	1	60	304.476	6	↓ MOL2 SDF SMILES Flexibase

52951428

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3R)-1,1-dioxothiolan-3-yl]-N-isopropyl-3-tetrahydropyran-4-yl-propan-1-amine (2R)-2-[(3R)-1,1-dioxothiolan-3-…

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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)	2.25	4.35	-57.03	2	4	1	60	304.476	6	↓ MOL2 SDF SMILES Flexibase

52952011

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-tetrahydropyran-4-yl-propyl]-2-methyl-propan-2-amine N-[(2S)-2-[(3S)-1,1-dioxothiolan…

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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)	2.77	4.31	-60.56	2	4	1	60	318.503	6	↓ MOL2 SDF SMILES Flexibase

52952013

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-tetrahydropyran-4-yl-propyl]-2-methyl-propan-2-amine N-[(2R)-2-[(3S)-1,1-dioxothiolan…

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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)	2.77	4.55	-60.58	2	4	1	60	318.503	6	↓ MOL2 SDF SMILES Flexibase

52952014

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-[(3R)-1,1-dioxothiolan-3-yl]-3-tetrahydropyran-4-yl-propyl]-2-methyl-propan-2-amine N-[(2S)-2-[(3R)-1,1-dioxothiolan…

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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)	2.77	4.37	-60.4	2	4	1	60	318.503	6	↓ MOL2 SDF SMILES Flexibase

52952016

Analogs

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Popular Name: N-[(2R)-2-[(3R)-1,1-dioxothiolan-3-yl]-3-tetrahydropyran-4-yl-propyl]-2-methyl-propan-2-amine N-[(2R)-2-[(3R)-1,1-dioxothiolan…

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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)	2.77	4.32	-62.6	2	4	1	60	318.503	6	↓ MOL2 SDF SMILES Flexibase

52952232

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-tetrahydropyran-4-yl-propyl]-2-methyl-propan-1-amine N-[(2S)-2-[(3S)-1,1-dioxothiolan…

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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	4.83	-65.21	2	4	1	60	318.503	7	↓ MOL2 SDF SMILES Flexibase

52952234

Analogs

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Popular Name: N-[(2R)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-tetrahydropyran-4-yl-propyl]-2-methyl-propan-1-amine N-[(2R)-2-[(3S)-1,1-dioxothiolan…

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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	5.07	-64.55	2	4	1	60	318.503	7	↓ MOL2 SDF SMILES Flexibase

52952236

Analogs

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Popular Name: N-[(2S)-2-[(3R)-1,1-dioxothiolan-3-yl]-3-tetrahydropyran-4-yl-propyl]-2-methyl-propan-1-amine N-[(2S)-2-[(3R)-1,1-dioxothiolan…

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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	4.88	-64.82	2	4	1	60	318.503	7	↓ MOL2 SDF SMILES Flexibase

52952238

Analogs

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Popular Name: N-[(2R)-2-[(3R)-1,1-dioxothiolan-3-yl]-3-tetrahydropyran-4-yl-propyl]-2-methyl-propan-1-amine N-[(2R)-2-[(3R)-1,1-dioxothiolan…

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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	5.27	-59.16	2	4	1	60	318.503	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 37918
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 = 37918 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=37918&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": "37918"        

    });
</script>

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