ZINC 12

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)	4.18	6.93	-47.98	3	2	1	37	294.296	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.18	6.48	-4.32	2	2	0	35	293.288	3	↓ MOL2 SDF SMILES Flexibase

61703231

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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)	4.18	6.93	-44.25	3	2	1	37	294.296	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.18	6.72	-3.18	2	2	0	35	293.288	3	↓ MOL2 SDF SMILES Flexibase

52887854

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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	6.43	-5.42	1	1	0	20	228.266	1	↓ MOL2 SDF SMILES Flexibase

52887855

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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	6.66	-5.51	1	1	0	20	228.266	1	↓ MOL2 SDF SMILES Flexibase

52897518

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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)	3.35	7.09	-44.92	3	1	1	28	228.29	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.35	6.64	-3.52	2	1	0	26	227.282	1	↓ MOL2 SDF SMILES Flexibase

52897521

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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)	3.35	7.09	-44.99	3	1	1	28	228.29	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.35	6.88	-4.35	2	1	0	26	227.282	1	↓ MOL2 SDF SMILES Flexibase

53303009

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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	7.79	-3.7	1	1	0	20	238.33	1	↓ MOL2 SDF SMILES Flexibase

53303011

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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	7.87	-3.64	1	1	0	20	238.33	1	↓ MOL2 SDF SMILES Flexibase

53303101

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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)	4.06	7.98	-41.7	3	1	1	28	238.354	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.06	8.05	-2.78	2	1	0	26	237.346	1	↓ MOL2 SDF SMILES Flexibase

53303103

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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)	4.06	8.01	-42.04	3	1	1	28	238.354	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.06	7.77	-3.23	2	1	0	26	237.346	1	↓ MOL2 SDF SMILES Flexibase

53303542

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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	7.76	-5.28	1	1	0	20	238.33	1	↓ MOL2 SDF SMILES Flexibase

53303543

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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	7.91	-4.07	1	1	0	20	238.33	1	↓ MOL2 SDF SMILES Flexibase

53303631

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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)	4.06	8.34	-41.76	3	1	1	28	238.354	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.06	7.91	-3.86	2	1	0	26	237.346	1	↓ MOL2 SDF SMILES Flexibase

53303632

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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)	4.06	8.34	-41.78	3	1	1	28	238.354	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.06	8.11	-3.46	2	1	0	26	237.346	1	↓ MOL2 SDF SMILES Flexibase

53328198

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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)	3.37	7.67	-3.75	1	1	0	20	238.33	1	↓ MOL2 SDF SMILES Flexibase

53328202

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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)	3.37	7.69	-3.72	1	1	0	20	238.33	1	↓ MOL2 SDF SMILES Flexibase

53328524

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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)	4.04	7.88	-41.75	3	1	1	28	238.354	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.04	7.93	-2.83	2	1	0	26	237.346	1	↓ MOL2 SDF SMILES Flexibase

53328528

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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)	4.04	7.93	-42.02	3	1	1	28	238.354	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.04	7.68	-3.28	2	1	0	26	237.346	1	↓ MOL2 SDF SMILES Flexibase

53330442

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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)	4.27	8.86	-4.72	1	1	0	20	266.384	2	↓ MOL2 SDF SMILES Flexibase

53330445

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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)	4.27	9.02	-3.52	1	1	0	20	266.384	2	↓ MOL2 SDF SMILES Flexibase

53330544

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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)	4.94	9.45	-42.01	3	1	1	28	266.408	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.94	9.01	-3.31	2	1	0	26	265.4	2	↓ MOL2 SDF SMILES Flexibase

53330548

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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)	4.94	9.45	-42.05	3	1	1	28	266.408	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.94	9.21	-2.93	2	1	0	26	265.4	2	↓ MOL2 SDF SMILES Flexibase

60220745

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60220748
60220751
60220754

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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)	4.05	11.66	-136.68	0	4	-2	80	322.36	3	↓ MOL2 SDF SMILES Flexibase

60220748

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60220751
60220754
60220745

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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)	4.05	12.06	-148.3	0	4	-2	80	322.36	3	↓ MOL2 SDF SMILES Flexibase

60220751

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60220754
60220745
60220748

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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)	4.05	12.05	-148.49	0	4	-2	80	322.36	3	↓ MOL2 SDF SMILES Flexibase

60220754

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60220745
60220748
60220751

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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)	4.05	11.68	-136.37	0	4	-2	80	322.36	3	↓ MOL2 SDF SMILES Flexibase

1383540

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34612545
34612548

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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	-1	-4.81	1	1	0	20	210.276	1	↓ MOL2 SDF SMILES Flexibase

1383541

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34612545
34612548

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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	-1	-4.36	1	1	0	20	210.276	1	↓ MOL2 SDF SMILES Flexibase

1383542

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34612545
34612548

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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	-1	-4.36	1	1	0	20	210.276	1	↓ MOL2 SDF SMILES Flexibase

1383543

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34612545
34612548

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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	-1	-4.81	1	1	0	20	210.276	1	↓ MOL2 SDF SMILES Flexibase

70098295

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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)	2.80	6.49	-6.74	1	1	0	20	246.256	1	↓ MOL2 SDF SMILES Flexibase

70098296

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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)	2.80	6.72	-7.33	1	1	0	20	246.256	1	↓ MOL2 SDF SMILES Flexibase

70098486

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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)	3.46	7.15	-51.41	3	1	1	28	246.28	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.46	6.7	-4.44	2	1	0	26	245.272	1	↓ MOL2 SDF SMILES Flexibase

70098487

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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)	3.46	7.15	-51.42	3	1	1	28	246.28	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.46	6.94	-6.18	2	1	0	26	245.272	1	↓ MOL2 SDF SMILES Flexibase

67734421

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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)	4.21	10.39	-3.11	0	0	0	0	208.304	1	↓ MOL2 SDF SMILES Flexibase

67734424

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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)	4.21	10.55	-3.09	0	0	0	0	208.304	1	↓ MOL2 SDF SMILES Flexibase

67734430

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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)	5.78	12.02	-2.67	0	0	0	0	250.385	4	↓ MOL2 SDF SMILES Flexibase

67734434

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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)	5.78	12.02	-2.63	0	0	0	0	250.385	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 8017
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 = 8017 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=8017&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": "8017"        

    });
</script>

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Physical Representations