ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

12854203

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(4-bromo-2-methyl-phenyl)amino]-2-oxo-ethyl]-1-ethyl-benzotriazole-5-carboxamide N-[2-[(4-bromo-2-methyl-phenyl)a…

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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)	3.26	5.82	-15.68	2	7	0	89	416.279	5	↓ MOL2 SDF SMILES Flexibase

12854220

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-N-methyl-N-[2-oxo-2-(p-tolylamino)ethyl]benzotriazole-5-carboxamide 1-ethyl-N-methyl-N-[2-oxo-2-(p-t…

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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)	2.29	6.98	-24.82	1	7	0	80	351.41	5	↓ MOL2 SDF SMILES Flexibase

64977760

Analogs

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Popular Name: N-[(1S)-2-(4-acetylanilino)-1-methyl-2-oxo-ethyl]-1-propyl-benzotriazole-5-carboxamide N-[(1S)-2-(4-acetylanilino)-1-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)	2.44	6.34	-18.49	2	8	0	106	393.447	7	↓ MOL2 SDF SMILES Flexibase

64977761

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-(4-acetylanilino)-1-methyl-2-oxo-ethyl]-1-propyl-benzotriazole-5-carboxamide N-[(1R)-2-(4-acetylanilino)-1-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)	2.44	6.34	-19	2	8	0	106	393.447	7	↓ MOL2 SDF SMILES Flexibase

64977762

Analogs

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Popular Name: N-[(1S)-2-(4-chloroanilino)-1-methyl-2-oxo-ethyl]-1-propyl-benzotriazole-5-carboxamide N-[(1S)-2-(4-chloroanilino)-1-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)	3.21	6.46	-15.28	2	7	0	89	385.855	6	↓ MOL2 SDF SMILES Flexibase

64977763

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-(4-chloroanilino)-1-methyl-2-oxo-ethyl]-1-propyl-benzotriazole-5-carboxamide N-[(1R)-2-(4-chloroanilino)-1-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)	3.21	6.45	-15.21	2	7	0	89	385.855	6	↓ MOL2 SDF SMILES Flexibase

64977764

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-(5-chloro-2-methyl-anilino)-1-methyl-2-oxo-ethyl]-1-propyl-benzotriazole-5-carboxamide N-[(1S)-2-(5-chloro-2-methyl-ani…

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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)	3.59	7.31	-15.6	2	7	0	89	399.882	6	↓ MOL2 SDF SMILES Flexibase

64977765

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-(5-chloro-2-methyl-anilino)-1-methyl-2-oxo-ethyl]-1-propyl-benzotriazole-5-carboxamide N-[(1R)-2-(5-chloro-2-methyl-ani…

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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)	3.59	7.29	-16.04	2	7	0	89	399.882	6	↓ MOL2 SDF SMILES Flexibase

64977766

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-(4-chloro-2-methyl-anilino)-1-methyl-2-oxo-ethyl]-1-propyl-benzotriazole-5-carboxamide N-[(1S)-2-(4-chloro-2-methyl-ani…

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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)	3.59	7.31	-15	2	7	0	89	399.882	6	↓ MOL2 SDF SMILES Flexibase

64977767

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-(4-chloro-2-methyl-anilino)-1-methyl-2-oxo-ethyl]-1-propyl-benzotriazole-5-carboxamide N-[(1R)-2-(4-chloro-2-methyl-ani…

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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)	3.59	7.28	-15.17	2	7	0	89	399.882	6	↓ MOL2 SDF SMILES Flexibase

64977768

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-(2,4-difluoroanilino)-1-methyl-2-oxo-ethyl]-1-propyl-benzotriazole-5-carboxamide N-[(1S)-2-(2,4-difluoroanilino)-…

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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)	2.79	6.12	-13.72	2	7	0	89	387.39	6	↓ MOL2 SDF SMILES Flexibase

64977769

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-(2,4-difluoroanilino)-1-methyl-2-oxo-ethyl]-1-propyl-benzotriazole-5-carboxamide N-[(1R)-2-(2,4-difluoroanilino)-…

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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)	2.79	6.11	-13.72	2	7	0	89	387.39	6	↓ MOL2 SDF SMILES Flexibase

64977770

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-(2-fluoroanilino)-1-methyl-2-oxo-ethyl]-1-propyl-benzotriazole-5-carboxamide N-[(1S)-2-(2-fluoroanilino)-1-me…

Find On: PubMed — Wikipedia — Google

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)	2.65	6.05	-14.33	2	7	0	89	369.4	6	↓ MOL2 SDF SMILES Flexibase

64977771

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-(2-fluoroanilino)-1-methyl-2-oxo-ethyl]-1-propyl-benzotriazole-5-carboxamide N-[(1R)-2-(2-fluoroanilino)-1-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)	2.65	6.04	-14.31	2	7	0	89	369.4	6	↓ MOL2 SDF SMILES Flexibase

64977772

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-(3-fluoroanilino)-1-methyl-2-oxo-ethyl]-1-propyl-benzotriazole-5-carboxamide N-[(1S)-2-(3-fluoroanilino)-1-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)	2.68	6	-17.34	2	7	0	89	369.4	6	↓ MOL2 SDF SMILES Flexibase

64977773

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-(3-fluoroanilino)-1-methyl-2-oxo-ethyl]-1-propyl-benzotriazole-5-carboxamide N-[(1R)-2-(3-fluoroanilino)-1-me…

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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)	2.68	5.99	-17.45	2	7	0	89	369.4	6	↓ MOL2 SDF SMILES Flexibase

64977774

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-(4-fluoroanilino)-1-methyl-2-oxo-ethyl]-1-propyl-benzotriazole-5-carboxamide N-[(1S)-2-(4-fluoroanilino)-1-me…

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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)	2.70	6	-15.89	2	7	0	89	369.4	6	↓ MOL2 SDF SMILES Flexibase

64977775

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-(4-fluoroanilino)-1-methyl-2-oxo-ethyl]-1-propyl-benzotriazole-5-carboxamide N-[(1R)-2-(4-fluoroanilino)-1-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)	2.70	6	-15.78	2	7	0	89	369.4	6	↓ MOL2 SDF SMILES Flexibase

64977776

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-(3,4-dimethylanilino)-1-methyl-2-oxo-ethyl]-1-propyl-benzotriazole-5-carboxamide N-[(1S)-2-(3,4-dimethylanilino)-…

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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)	3.36	7.15	-15.33	2	7	0	89	379.464	6	↓ MOL2 SDF SMILES Flexibase

64977777

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-(3,4-dimethylanilino)-1-methyl-2-oxo-ethyl]-1-propyl-benzotriazole-5-carboxamide N-[(1R)-2-(3,4-dimethylanilino)-…

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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)	3.36	7.15	-15.26	2	7	0	89	379.464	6	↓ MOL2 SDF SMILES Flexibase

64977778

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-(3-chloro-4-fluoro-anilino)-1-methyl-2-oxo-ethyl]-1-propyl-benzotriazole-5-carboxamide N-[(1S)-2-(3-chloro-4-fluoro-ani…

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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)	3.31	6.51	-17.64	2	7	0	89	403.845	6	↓ MOL2 SDF SMILES Flexibase

64977779

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-(3-chloro-4-fluoro-anilino)-1-methyl-2-oxo-ethyl]-1-propyl-benzotriazole-5-carboxamide N-[(1R)-2-(3-chloro-4-fluoro-ani…

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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)	3.31	6.48	-17.7	2	7	0	89	403.845	6	↓ MOL2 SDF SMILES Flexibase

64977780

Analogs

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Popular Name: N-[(1S)-2-(4-acetamidoanilino)-1-methyl-2-oxo-ethyl]-1-propyl-benzotriazole-5-carboxamide N-[(1S)-2-(4-acetamidoanilino)-1…

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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	4.83	-23.21	3	9	0	118	408.462	7	↓ MOL2 SDF SMILES Flexibase

64977781

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-(4-acetamidoanilino)-1-methyl-2-oxo-ethyl]-1-propyl-benzotriazole-5-carboxamide N-[(1R)-2-(4-acetamidoanilino)-1…

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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	4.83	-22.35	3	9	0	118	408.462	7	↓ MOL2 SDF SMILES Flexibase

64977782

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-(3-bromoanilino)-1-methyl-2-oxo-ethyl]-1-propyl-benzotriazole-5-carboxamide N-[(1S)-2-(3-bromoanilino)-1-met…

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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)	3.32	6.56	-16.34	2	7	0	89	430.306	6	↓ MOL2 SDF SMILES Flexibase

64977783

Analogs

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Popular Name: N-[(1R)-2-(3-bromoanilino)-1-methyl-2-oxo-ethyl]-1-propyl-benzotriazole-5-carboxamide N-[(1R)-2-(3-bromoanilino)-1-met…

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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)	3.32	6.55	-16.44	2	7	0	89	430.306	6	↓ MOL2 SDF SMILES Flexibase

64977789

Analogs

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Popular Name: N-[2-(4-fluoroanilino)-2-oxo-ethyl]-1-isopropyl-N-methyl-benzotriazole-5-carboxamide N-[2-(4-fluoroanilino)-2-oxo-eth…

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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)	2.37	7.06	-24.23	1	7	0	80	369.4	5	↓ MOL2 SDF SMILES Flexibase

64977801

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-acetylanilino)-2-oxo-ethyl]-1-isopropyl-N-methyl-benzotriazole-5-carboxamide N-[2-(4-acetylanilino)-2-oxo-eth…

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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	7.42	-26.7	1	8	0	97	393.447	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 107218
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 = 107218 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">
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