ZINC 12

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ZINC Item

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50064726

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Popular Name: ethyl ethyl

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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)	3.15	10.48	-38.82	1	3	1	31	298.403	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.15	8.62	-8.87	0	3	0	30	297.395	7	↓ MOL2 SDF SMILES Flexibase

50064727

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Popular Name: ethyl ethyl

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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)	3.15	10.5	-39.67	1	3	1	31	298.403	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.15	8.63	-9.02	0	3	0	30	297.395	7	↓ MOL2 SDF SMILES Flexibase

50064918

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Popular Name: ethyl ethyl

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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)	3.19	10.5	-39.04	1	3	1	31	298.403	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.19	8.64	-7.17	0	3	0	30	297.395	7	↓ MOL2 SDF SMILES Flexibase

50064919

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Popular Name: ethyl ethyl

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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)	3.19	10.18	-41.94	1	3	1	31	298.403	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.19	7.91	-5.98	0	3	0	30	297.395	7	↓ MOL2 SDF SMILES Flexibase

4549964

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43445536

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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)	2.80	0.52	-36.16	1	1	1	4	208.35	4	↓ MOL2 SDF SMILES Flexibase

62935235

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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)	3.68	10.85	-52.58	1	3	0	45	334.268	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.68	8.31	-45.36	0	3	-1	43	333.26	5	↓ MOL2 SDF SMILES Flexibase

62935236

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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)	3.68	10.81	-49.95	1	3	0	45	334.268	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.68	8.34	-46.69	0	3	-1	43	333.26	5	↓ MOL2 SDF SMILES Flexibase

62935882

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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)	2.56	9.92	-51.92	1	3	0	45	283.368	5	↓ MOL2 SDF SMILES Flexibase

62935883

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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)	2.56	9.92	-53.95	1	3	0	45	283.368	5	↓ MOL2 SDF SMILES Flexibase

62936550

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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)	2.84	10.53	-51.31	1	3	0	45	279.405	5	↓ MOL2 SDF SMILES Flexibase

62936551

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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)	2.84	10.54	-51.45	1	3	0	45	279.405	5	↓ MOL2 SDF SMILES Flexibase

62936568

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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)	2.51	9.91	-55.44	1	3	0	45	283.368	5	↓ MOL2 SDF SMILES Flexibase

62936569

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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)	2.51	9.88	-51.78	1	3	0	45	283.368	5	↓ MOL2 SDF SMILES Flexibase

62936774

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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)	4.01	11.35	-45.11	1	3	0	45	348.295	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.01	8.81	-46.7	0	3	-1	43	347.287	6	↓ MOL2 SDF SMILES Flexibase

62936775

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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)	4.01	11.3	-51	1	3	0	45	348.295	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.01	8.77	-44.23	0	3	-1	43	347.287	6	↓ MOL2 SDF SMILES Flexibase

62937017

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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)	2.89	10.44	-46.48	1	3	0	45	297.395	6	↓ MOL2 SDF SMILES Flexibase

62937018

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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)	2.89	10.39	-52.71	1	3	0	45	297.395	6	↓ MOL2 SDF SMILES Flexibase

62937505

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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	11.05	-44.26	1	3	0	45	293.432	6	↓ MOL2 SDF SMILES Flexibase

62937506

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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	11	-50.35	1	3	0	45	293.432	6	↓ MOL2 SDF SMILES Flexibase

62937515

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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)	2.84	10.42	-46.44	1	3	0	45	297.395	6	↓ MOL2 SDF SMILES Flexibase

62937516

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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)	2.84	10.37	-53.91	1	3	0	45	297.395	6	↓ MOL2 SDF SMILES Flexibase

62937861

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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)	3.45	11.21	-46.42	1	3	0	45	311.422	7	↓ MOL2 SDF SMILES Flexibase

62937862

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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)	3.45	11.15	-52.85	1	3	0	45	311.422	7	↓ MOL2 SDF SMILES Flexibase

62938201

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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)	3.74	11.82	-44.16	1	3	0	45	307.459	7	↓ MOL2 SDF SMILES Flexibase

62938202

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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)	3.74	11.76	-50.42	1	3	0	45	307.459	7	↓ MOL2 SDF SMILES Flexibase

62938205

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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)	3.40	11.19	-46.38	1	3	0	45	311.422	7	↓ MOL2 SDF SMILES Flexibase

62938206

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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)	3.40	11.13	-50.57	1	3	0	45	311.422	7	↓ MOL2 SDF SMILES Flexibase

37182436

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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)	1.88	6.7	-35.93	3	2	1	30	223.365	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	4.32	-3.42	2	2	0	29	222.357	4	↓ MOL2 SDF SMILES Flexibase

49238496

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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)	2.72	8.39	-38.27	2	3	1	34	293.456	5	↓ MOL2 SDF SMILES Flexibase

49238498

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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)	2.72	8.36	-37.94	2	3	1	34	293.456	5	↓ MOL2 SDF SMILES Flexibase

37193208

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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)	2.66	7.49	-36.03	3	2	1	30	237.392	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.66	5.03	-3.17	2	2	0	29	236.384	4	↓ MOL2 SDF SMILES Flexibase

37193862

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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)	2.26	7.31	-35.57	3	2	1	30	237.392	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	4.85	-3.53	2	2	0	29	236.384	4	↓ MOL2 SDF SMILES Flexibase

37194496

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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)	1.97	6.79	-38.81	3	2	1	30	241.355	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.97	4.33	-5.09	2	2	0	29	240.347	4	↓ MOL2 SDF SMILES Flexibase

37195164

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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)	2.38	6.85	-39.23	3	2	1	30	241.355	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.38	4.47	-2.99	2	2	0	29	240.347	4	↓ MOL2 SDF SMILES Flexibase

37204279

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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)	2.87	7.39	-33.79	3	2	1	30	257.81	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.87	4.94	-3.83	2	2	0	29	256.802	4	↓ MOL2 SDF SMILES Flexibase

37204995

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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)	2.49	7.2	-37.57	3	2	1	30	257.81	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.49	4.74	-4.09	2	2	0	29	256.802	4	↓ MOL2 SDF SMILES Flexibase

37205748

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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	7.4	-38.4	3	2	1	30	302.261	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.02	5.02	-2.53	2	2	0	29	301.253	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 9378
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 = 9378 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=9378&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": "9378"        

    });
</script>

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Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations