ZINC 12

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ZINC Item

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35633073

Analogs

35633074

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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)	2.00	4.59	-75.95	2	6	0	91	309.391	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.00	4.62	-47.06	3	6	1	89	310.399	6	↓ MOL2 SDF SMILES Flexibase

35633074

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35633073

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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)	2.00	4.6	-75.77	2	6	0	91	309.391	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.00	4.62	-46.82	3	6	1	89	310.399	6	↓ MOL2 SDF SMILES Flexibase

35633075

Analogs

35633076

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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)	1.63	3.76	-78.25	2	6	0	91	295.364	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.63	3.77	-53.31	3	6	1	89	296.372	5	↓ MOL2 SDF SMILES Flexibase

35633076

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35633075

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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)	1.63	3.75	-78.16	2	6	0	91	295.364	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.63	3.76	-52.48	3	6	1	89	296.372	5	↓ MOL2 SDF SMILES Flexibase

35633077

Analogs

35633078

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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)	2.03	4.61	-79.07	2	6	0	91	309.391	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.03	4.62	-51.49	3	6	1	89	310.399	6	↓ MOL2 SDF SMILES Flexibase

35633078

Analogs

35633077

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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)	2.03	4.61	-79	2	6	0	91	309.391	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.03	4.62	-51.05	3	6	1	89	310.399	6	↓ MOL2 SDF SMILES Flexibase

35633080

Analogs

35633082

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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)	1.65	3.76	-80.75	2	6	0	91	295.364	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.65	3.78	-52.52	3	6	1	89	296.372	5	↓ MOL2 SDF SMILES Flexibase

35633082

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35633080

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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)	1.65	3.77	-80.81	2	6	0	91	295.364	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.65	3.78	-53.01	3	6	1	89	296.372	5	↓ MOL2 SDF SMILES Flexibase

35634286

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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)	1.10	1.47	-53.64	1	6	-1	95	281.313	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.10	1.4	-14.45	2	6	0	92	282.321	4	↓ MOL2 SDF SMILES Flexibase

35634287

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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)	1.10	1.51	-53.59	1	6	-1	95	281.313	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.10	1.41	-14.25	2	6	0	92	282.321	4	↓ MOL2 SDF SMILES Flexibase

35634288

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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)	1.07	1.37	-53.44	1	6	-1	95	281.313	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.07	1.48	-14.31	2	6	0	92	282.321	4	↓ MOL2 SDF SMILES Flexibase

35634289

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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)	1.07	1.4	-53.3	1	6	-1	95	281.313	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.07	1.51	-14.65	2	6	0	92	282.321	4	↓ MOL2 SDF SMILES Flexibase

19433065

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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)	1.24	3.93	-51.12	0	6	-1	98	262.27	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.24	3.88	-15.24	1	6	0	96	263.278	3	↓ MOL2 SDF SMILES Flexibase

19996951

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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)	2.32	4.2	-106.38	0	7	-2	114	349.151	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.32	4.16	-58.66	1	7	-1	112	350.159	4	↓ MOL2 SDF SMILES Flexibase

20000289

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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)	2.18	3.99	-95.92	0	7	-2	114	359.157	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.18	3.94	-52.15	1	7	-1	112	360.165	4	↓ MOL2 SDF SMILES Flexibase

20000565

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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)	-0.63	2.47	-77.91	3	6	0	102	281.337	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.63	2.42	-61.77	4	6	1	100	282.345	4	↓ MOL2 SDF SMILES Flexibase

20000569

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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)	-0.63	2.47	-78.39	3	6	0	102	281.337	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.63	2.42	-60.67	4	6	1	100	282.345	4	↓ MOL2 SDF SMILES Flexibase

22763147

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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)	0.86	3.36	-56.17	1	7	-1	103	318.334	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.86	3.3	-20.58	2	7	0	101	319.342	5	↓ MOL2 SDF SMILES Flexibase

56874753

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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)	0.76	0.96	-54.44	2	6	-1	100	252.275	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.76	1	-14.38	3	6	0	98	253.283	3	↓ MOL2 SDF SMILES Flexibase

14569098

Analogs

39970548

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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)	1.59	4.83	-19.77	3	7	0	96	352.441	8	↓ MOL2 SDF SMILES Flexibase

63746344

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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)	2.98	7.53	-61.24	0	7	-1	95	392.501	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.98	7.53	-21.2	1	7	0	93	393.509	9	↓ MOL2 SDF SMILES Flexibase

70302960

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Popular Name: methyl methyl

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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)	1.57	4.66	-58.66	0	7	-1	101	309.323	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.57	4.67	-17.53	1	7	0	99	310.331	6	↓ MOL2 SDF SMILES Flexibase

70303153

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Popular Name: methyl methyl

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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)	1.35	3.84	-57.18	0	7	-1	101	295.296	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.35	3.85	-17.93	1	7	0	99	296.304	6	↓ MOL2 SDF SMILES Flexibase

37115619

Analogs

68337

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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)	0.66	2.33	-62.05	3	10	-1	158	312.287	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.66	2.21	-16.11	4	10	0	156	313.295	5	↓ MOL2 SDF SMILES Flexibase

37115620

Analogs

4674053

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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)	0.66	1.75	-51.13	3	10	-1	158	312.287	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.66	1.75	-14.02	4	10	0	156	313.295	5	↓ MOL2 SDF SMILES Flexibase

37226296

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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	5.51	-112.6	0	7	-2	114	308.315	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.29	5.41	-66.05	1	7	-1	112	309.323	5	↓ MOL2 SDF SMILES Flexibase

37246374

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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)	1.86	5.22	-116.62	0	7	-2	114	308.315	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.86	5.15	-68.04	1	7	-1	112	309.323	4	↓ MOL2 SDF SMILES Flexibase

37300752

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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)	1.84	4.28	-107.4	0	7	-2	114	359.157	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.84	4.28	-50.9	1	7	-1	112	360.165	4	↓ MOL2 SDF SMILES Flexibase

37311039

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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)	1.51	3.86	-117.82	0	8	-2	124	310.287	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.51	3.86	-59.21	1	8	-1	122	311.295	5	↓ MOL2 SDF SMILES Flexibase

37311040

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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)	1.93	4.44	-107.16	0	7	-2	114	377.147	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.93	4.37	-49.5	1	7	-1	112	378.155	4	↓ MOL2 SDF SMILES Flexibase

37311041

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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)	1.80	4.33	-106.8	0	7	-2	114	332.696	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.80	4.26	-49.5	1	7	-1	112	333.704	4	↓ MOL2 SDF SMILES Flexibase

37326265

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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)	1.20	2	-50.2	1	9	-1	140	298.256	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.20	2.99	-97.6	0	9	-2	143	297.248	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.20	2.01	-14.9	2	9	0	138	299.264	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 19962
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 = 19962 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=19962&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": "19962"        

    });
</script>

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Activity (Go SEA)

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Activity (Go SEA)

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Activity (Go SEA)

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Activity (Go SEA)

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Activity (Go SEA)

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Activity (Go SEA)

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Activity (Go SEA)

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Activity (Go SEA)

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Activity (Go SEA)

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Activity (Go SEA)

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