ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

61452743

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]cyclohexanamine 4-[(4,6-dimethoxy-1,3,5-triazin-…

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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)	0.23	-4.63	-46.69	3	7	1	94	255.298	4	↓ MOL2 SDF SMILES Flexibase

70328678

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-4-[(1R,3S)-3-methoxycyclohexoxy]-6-propoxy-1,3,5-triazine 2-chloro-4-[(1R,3S)-3-methoxycyc…

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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)	3.07	1.51	-4.83	0	6	0	66	301.774	6	↓ MOL2 SDF SMILES Flexibase

70328680

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-4-[(1S,3S)-3-methoxycyclohexoxy]-6-propoxy-1,3,5-triazine 2-chloro-4-[(1S,3S)-3-methoxycyc…

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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)	3.07	1.66	-5.11	0	6	0	66	301.774	6	↓ MOL2 SDF SMILES Flexibase

70328682

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-4-[(1R,3R)-3-methoxycyclohexoxy]-6-propoxy-1,3,5-triazine 2-chloro-4-[(1R,3R)-3-methoxycyc…

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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)	3.07	1.6	-4.66	0	6	0	66	301.774	6	↓ MOL2 SDF SMILES Flexibase

70328684

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-4-[(1S,3R)-3-methoxycyclohexoxy]-6-propoxy-1,3,5-triazine 2-chloro-4-[(1S,3R)-3-methoxycyc…

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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)	3.07	1.51	-4.8	0	6	0	66	301.774	6	↓ MOL2 SDF SMILES Flexibase

70328716

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-4-methoxy-6-[(1R,3S)-3-methoxycyclohexoxy]-1,3,5-triazine 2-chloro-4-methoxy-6-[(1R,3S)-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)	2.19	-0.23	-5.51	0	6	0	66	273.72	4	↓ MOL2 SDF SMILES Flexibase

70328718

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-4-methoxy-6-[(1S,3S)-3-methoxycyclohexoxy]-1,3,5-triazine 2-chloro-4-methoxy-6-[(1S,3S)-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)	2.19	-0.08	-5.73	0	6	0	66	273.72	4	↓ MOL2 SDF SMILES Flexibase

70328720

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-4-methoxy-6-[(1R,3R)-3-methoxycyclohexoxy]-1,3,5-triazine 2-chloro-4-methoxy-6-[(1R,3R)-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)	2.19	-0.14	-5.26	0	6	0	66	273.72	4	↓ MOL2 SDF SMILES Flexibase

70328722

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-4-methoxy-6-[(1S,3R)-3-methoxycyclohexoxy]-1,3,5-triazine 2-chloro-4-methoxy-6-[(1S,3R)-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)	2.19	-0.23	-5.51	0	6	0	66	273.72	4	↓ MOL2 SDF SMILES Flexibase

70328725

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-6-[(1R,3S)-3-methoxycyclohexoxy]-N,N-dimethyl-1,3,5-triazin-2-amine 4-chloro-6-[(1R,3S)-3-methoxycyc…

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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)	3.18	5.78	-6.22	0	6	0	60	286.763	4	↓ MOL2 SDF SMILES Flexibase

70328726

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-6-[(1S,3S)-3-methoxycyclohexoxy]-N,N-dimethyl-1,3,5-triazin-2-amine 4-chloro-6-[(1S,3S)-3-methoxycyc…

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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)	3.18	5.93	-7.01	0	6	0	60	286.763	4	↓ MOL2 SDF SMILES Flexibase

70328727

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-6-[(1R,3R)-3-methoxycyclohexoxy]-N,N-dimethyl-1,3,5-triazin-2-amine 4-chloro-6-[(1R,3R)-3-methoxycyc…

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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)	3.18	5.88	-5.93	0	6	0	60	286.763	4	↓ MOL2 SDF SMILES Flexibase

70328729

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-6-[(1S,3R)-3-methoxycyclohexoxy]-N,N-dimethyl-1,3,5-triazin-2-amine 4-chloro-6-[(1S,3R)-3-methoxycyc…

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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)	3.18	5.78	-6.22	0	6	0	60	286.763	4	↓ MOL2 SDF SMILES Flexibase

70328731

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-4-isopropoxy-6-[(1R,3S)-3-methoxycyclohexoxy]-1,3,5-triazine 2-chloro-4-isopropoxy-6-[(1R,3S)…

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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)	2.93	1.64	-5.32	0	6	0	66	301.774	5	↓ MOL2 SDF SMILES Flexibase

70328733

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-4-isopropoxy-6-[(1S,3S)-3-methoxycyclohexoxy]-1,3,5-triazine 2-chloro-4-isopropoxy-6-[(1S,3S)…

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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)	2.93	1.79	-5.58	0	6	0	66	301.774	5	↓ MOL2 SDF SMILES Flexibase

70328735

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-4-isopropoxy-6-[(1R,3R)-3-methoxycyclohexoxy]-1,3,5-triazine 2-chloro-4-isopropoxy-6-[(1R,3R)…

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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)	2.93	1.72	-5.09	0	6	0	66	301.774	5	↓ MOL2 SDF SMILES Flexibase

70328737

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-4-isopropoxy-6-[(1S,3R)-3-methoxycyclohexoxy]-1,3,5-triazine 2-chloro-4-isopropoxy-6-[(1S,3R)…

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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)	2.93	1.64	-5.35	0	6	0	66	301.774	5	↓ MOL2 SDF SMILES Flexibase

70328744

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,4-dichloro-6-[(1S,3R)-3-methoxycyclohexoxy]-1,3,5-triazine 2,4-dichloro-6-[(1S,3R)-3-methox…

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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)	2.81	2.96	-3.29	0	5	0	57	278.139	3	↓ MOL2 SDF SMILES Flexibase

70328745

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,4-dichloro-6-[(1S,3S)-3-methoxycyclohexoxy]-1,3,5-triazine 2,4-dichloro-6-[(1S,3S)-3-methox…

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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)	2.81	3.05	-3.17	0	5	0	57	278.139	3	↓ MOL2 SDF SMILES Flexibase

70328747

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,4-dichloro-6-[(1R,3R)-3-methoxycyclohexoxy]-1,3,5-triazine 2,4-dichloro-6-[(1R,3R)-3-methox…

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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)	2.81	3.1	-3.51	0	5	0	57	278.139	3	↓ MOL2 SDF SMILES Flexibase

70328748

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,4-dichloro-6-[(1R,3S)-3-methoxycyclohexoxy]-1,3,5-triazine 2,4-dichloro-6-[(1R,3S)-3-methox…

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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)	2.81	2.95	-3.31	0	5	0	57	278.139	3	↓ MOL2 SDF SMILES Flexibase

70328780

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-4-ethoxy-6-[(1R,3S)-3-methoxycyclohexoxy]-1,3,5-triazine 2-chloro-4-ethoxy-6-[(1R,3S)-3-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)	2.57	0.71	-5.26	0	6	0	66	287.747	5	↓ MOL2 SDF SMILES Flexibase

70328782

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-4-ethoxy-6-[(1S,3S)-3-methoxycyclohexoxy]-1,3,5-triazine 2-chloro-4-ethoxy-6-[(1S,3S)-3-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)	2.57	0.86	-5.43	0	6	0	66	287.747	5	↓ MOL2 SDF SMILES Flexibase

70328783

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-4-ethoxy-6-[(1R,3R)-3-methoxycyclohexoxy]-1,3,5-triazine 2-chloro-4-ethoxy-6-[(1R,3R)-3-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)	2.57	0.8	-5	0	6	0	66	287.747	5	↓ MOL2 SDF SMILES Flexibase

70328785

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-4-ethoxy-6-[(1S,3R)-3-methoxycyclohexoxy]-1,3,5-triazine 2-chloro-4-ethoxy-6-[(1S,3R)-3-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)	2.57	0.71	-5.24	0	6	0	66	287.747	5	↓ MOL2 SDF SMILES Flexibase

70328787

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N,N-diethyl-6-[(1R,3S)-3-methoxycyclohexoxy]-1,3,5-triazin-2-amine 4-chloro-N,N-diethyl-6-[(1R,3S)-…

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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)	3.93	7.68	-6.04	0	6	0	60	314.817	6	↓ MOL2 SDF SMILES Flexibase

70328788

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N,N-diethyl-6-[(1S,3S)-3-methoxycyclohexoxy]-1,3,5-triazin-2-amine 4-chloro-N,N-diethyl-6-[(1S,3S)-…

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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)	3.93	7.83	-6.77	0	6	0	60	314.817	6	↓ MOL2 SDF SMILES Flexibase

70328790

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N,N-diethyl-6-[(1R,3R)-3-methoxycyclohexoxy]-1,3,5-triazin-2-amine 4-chloro-N,N-diethyl-6-[(1R,3R)-…

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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)	3.93	7.77	-5.67	0	6	0	60	314.817	6	↓ MOL2 SDF SMILES Flexibase

70328792

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N,N-diethyl-6-[(1S,3R)-3-methoxycyclohexoxy]-1,3,5-triazin-2-amine 4-chloro-N,N-diethyl-6-[(1S,3R)-…

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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)	3.93	7.68	-5.99	0	6	0	60	314.817	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 217189
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 = 217189 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

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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', {
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