ZINC 12

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ZINC Item

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37079731

Analogs

38960056

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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)	1.36	4.91	-107.72	4	2	2	32	184.327	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.36	3.11	-38.18	3	2	1	31	183.319	4	↓ MOL2 SDF SMILES Flexibase

37079819

Analogs

23071633
23071635

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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)	0.84	5.2	-109.01	4	2	2	32	170.3	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.84	4.92	-24.88	3	2	1	30	169.292	3	↓ MOL2 SDF SMILES Flexibase

37079820

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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)	0.84	4.2	-106.08	4	2	2	32	170.3	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.84	3.93	-27.87	3	2	1	30	169.292	3	↓ MOL2 SDF SMILES Flexibase

37080821

Analogs

38960056

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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)	0.98	4.35	-112.13	4	2	2	32	170.3	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.98	2.32	-40.33	3	2	1	31	169.292	3	↓ MOL2 SDF SMILES Flexibase

37080917

Analogs

23071633
23071635

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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)	0.47	4.57	-111.29	4	2	2	32	156.273	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.47	4.3	-25.74	3	2	1	30	155.265	2	↓ MOL2 SDF SMILES Flexibase

37080918

Analogs

23071633
23071635

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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)	0.47	3.6	-106.94	4	2	2	32	156.273	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.47	3.46	-28.99	3	2	1	30	155.265	2	↓ MOL2 SDF SMILES Flexibase

37097023

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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	5.74	-110.25	4	2	2	32	198.354	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.86	4.11	-39.46	3	2	1	31	197.346	5	↓ MOL2 SDF SMILES Flexibase

37097129

Analogs

23071633
23071635

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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)	1.34	6.03	-107.72	4	2	2	32	184.327	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.34	5.66	-25.68	3	2	1	30	183.319	4	↓ MOL2 SDF SMILES Flexibase

37097130

Analogs

23071633
23071635

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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)	1.34	4.98	-107.21	4	2	2	32	184.327	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.34	4.97	-28.05	3	2	1	30	183.319	4	↓ MOL2 SDF SMILES Flexibase

54822655

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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	5.2	-37.21	2	2	1	40	151.233	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.51	4.35	-6.06	1	2	0	36	150.225	2	↓ MOL2 SDF SMILES Flexibase

54822656

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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	5.09	-41.7	2	2	1	40	151.233	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.51	4.01	-5.5	1	2	0	36	150.225	2	↓ MOL2 SDF SMILES Flexibase

54822657

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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	5.09	-42.37	2	2	1	40	151.233	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.51	3.95	-4.44	1	2	0	36	150.225	2	↓ MOL2 SDF SMILES Flexibase

54822658

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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	5.19	-39.36	2	2	1	40	151.233	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.51	4.16	-7.01	1	2	0	36	150.225	2	↓ MOL2 SDF SMILES Flexibase

54828349

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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)	2.08	6.67	-35.53	2	2	1	40	179.287	2	↓ MOL2 SDF SMILES Flexibase

54828352

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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)	2.08	6.67	-35.13	2	2	1	40	179.287	2	↓ MOL2 SDF SMILES Flexibase

54828357

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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)	2.08	6.45	-42.18	2	2	1	40	179.287	2	↓ MOL2 SDF SMILES Flexibase

54828359

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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)	2.08	6.49	-42.57	2	2	1	40	179.287	2	↓ MOL2 SDF SMILES Flexibase

54829626

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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)	2.12	6.16	-35.52	2	2	1	40	165.26	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.12	5	-5.6	1	2	0	36	164.252	2	↓ MOL2 SDF SMILES Flexibase

54829628

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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)	2.12	5.92	-35.8	2	2	1	40	165.26	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.12	4.82	-5.71	1	2	0	36	164.252	2	↓ MOL2 SDF SMILES Flexibase

54829630

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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)	2.12	5.92	-35.41	2	2	1	40	165.26	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.12	4.81	-5.84	1	2	0	36	164.252	2	↓ MOL2 SDF SMILES Flexibase

54829632

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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)	2.12	6.16	-35	2	2	1	40	165.26	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.12	5.07	-5.6	1	2	0	36	164.252	2	↓ MOL2 SDF SMILES Flexibase

69780241

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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)	1.02	6.7	-33	1	3	1	25	211.329	4	↓ MOL2 SDF SMILES Flexibase

37183420

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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)	-0.80	5.02	-34.49	2	3	0	57	169.224	3	↓ MOL2 SDF SMILES Flexibase

49236978

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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)	0.19	4.2	-45.1	3	5	1	68	254.354	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.19	2.03	-15.61	2	5	0	67	253.346	6	↓ MOL2 SDF SMILES Flexibase

37492368

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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)	1.33	4.53	-25.19	2	2	1	25	170.276	3	↓ MOL2 SDF SMILES Flexibase

37492369

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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)	1.33	3.9	-28	2	2	1	25	170.276	3	↓ MOL2 SDF SMILES Flexibase

38124065

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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)	1.30	1.96	-33.21	3	2	1	37	156.249	3	↓ MOL2 SDF SMILES Flexibase

42478747

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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)	0.14	2.07	-98.73	5	3	2	52	200.326	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.14	1.85	-27	4	3	1	51	199.318	5	↓ MOL2 SDF SMILES Flexibase

42478749

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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)	0.14	1.56	-102.14	5	3	2	52	200.326	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.14	1.18	-26.81	4	3	1	51	199.318	5	↓ MOL2 SDF SMILES Flexibase

42478751

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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)	0.14	1.77	-98.06	5	3	2	52	200.326	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.14	1.4	-28.46	4	3	1	51	199.318	5	↓ MOL2 SDF SMILES Flexibase

42478753

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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)	0.14	1.88	-98.12	5	3	2	52	200.326	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.14	1.5	-27.41	4	3	1	51	199.318	5	↓ MOL2 SDF SMILES Flexibase

42479271

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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)	1.13	4.67	-32.85	2	3	1	48	195.286	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.13	2.77	-5.8	1	3	0	47	194.278	4	↓ MOL2 SDF SMILES Flexibase

42479273

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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)	1.13	4.42	-38.8	2	3	1	48	195.286	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.13	2.06	-7.73	1	3	0	47	194.278	4	↓ MOL2 SDF SMILES Flexibase

42479275

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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)	1.13	4.43	-38.8	2	3	1	48	195.286	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.13	2.4	-4.68	1	3	0	47	194.278	4	↓ MOL2 SDF SMILES Flexibase

42479277

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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)	1.13	4.4	-32.02	2	3	1	48	195.286	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.13	2.65	-6.51	1	3	0	47	194.278	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 137913
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 = 137913 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=137913&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": "137913"        

    });
</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

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