ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

35895280

Analogs

5306936
5306958

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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)	0.65	8.49	-51.12	3	7	0	114	366.373	3	↓ MOL2 SDF SMILES Flexibase

12401339

Analogs

12401341
15276201
15276203
8856583

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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)	3.14	-0.62	-41.32	3	7	0	114	511.789	5	↓ MOL2 SDF SMILES Flexibase

12401341

Analogs

15276201
15276203
8856583
12401339

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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)	3.14	9.77	-29	3	7	0	114	511.789	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.14	10.77	-39.84	3	7	0	114	511.789	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.14	8.86	-39.59	2	7	-1	110	510.781	5	↓ MOL2 SDF SMILES Flexibase

12401346

Analogs

15276099
15276101
15276102
15277558
15277560

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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)	1.47	-0.84	-47.04	3	9	0	133	468.506	7	↓ MOL2 SDF SMILES Flexibase

12402065

Analogs

12402066
15275987
15275989
19848858
19848859

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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)	1.21	6.92	-42.83	3	7	0	114	435.263	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.21	6.76	-104.7	1	7	-2	113	433.247	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.21	7.67	-50.81	2	7	-1	117	434.255	3	↓ MOL2 SDF SMILES Flexibase

12402066

Analogs

15275987
15275989
19848858
19848859
34855183

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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)	1.21	7.12	-28.56	3	7	0	114	435.263	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.21	6.1	-102.2	1	7	-2	113	433.247	3	↓ MOL2 SDF SMILES Flexibase

12402069

Analogs

12402070
15276071
15276073
15276316
15276317

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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	8.23	-38.11	3	7	0	114	479.714	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.59	7.18	-28.68	3	7	0	114	479.714	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.59	6.5	-98.85	1	7	-2	113	477.698	3	↓ MOL2 SDF SMILES Flexibase

12402070

Analogs

15276071
15276073
15276316
15276317
33709679

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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	6.98	-41.69	3	7	0	114	479.714	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.59	8.12	-49.25	3	7	0	114	479.714	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.59	7.13	-101.66	1	7	-2	113	477.698	3	↓ MOL2 SDF SMILES Flexibase

12402072

Analogs

12402073
15305376
15305379
8869853

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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	0.55	-35.25	3	8	0	124	464.396	5	↓ MOL2 SDF SMILES Flexibase

12402073

Analogs

15305376
15305379
8869853
12402072

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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	7.97	-46.63	3	8	0	124	464.396	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.63	6.84	-40.1	3	8	0	124	464.396	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.63	8.88	-57.99	2	8	-1	126	463.388	5	↓ MOL2 SDF SMILES Flexibase

65508060

Analogs

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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)	2.90	8.52	-16.79	1	6	0	76	382.391	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.90	9.28	-53.12	2	6	1	80	383.399	4	↓ MOL2 SDF SMILES Flexibase

67240240

Analogs

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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)	0.78	8.64	-46.14	2	8	0	113	410.426	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.78	8.44	-42.68	2	8	0	113	410.426	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.78	7.31	-58.21	1	8	-1	108	409.418	5	↓ MOL2 SDF SMILES Flexibase

67240245

Analogs

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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)	0.78	9.69	-52.63	2	8	0	113	410.426	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.78	8.31	-43.09	2	8	0	113	410.426	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.78	9.01	-57.25	1	8	-1	108	409.418	5	↓ MOL2 SDF SMILES Flexibase

67240256

Analogs

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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)	0.21	8.68	-96.91	2	9	-1	143	409.374	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.21	7.19	-114.96	1	9	-2	139	408.366	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.21	7.71	-114.89	1	9	-2	139	408.366	5	↓ MOL2 SDF SMILES Flexibase

67240257

Analogs

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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)	0.21	8.86	-119.85	2	9	-1	143	409.374	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.21	6.63	-112.41	1	9	-2	139	408.366	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.21	7.6	-144.9	1	9	-2	139	408.366	5	↓ MOL2 SDF SMILES Flexibase

67240266

Analogs

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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)	0.18	7.89	-92.56	2	9	-1	143	409.374	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.18	8.84	-90.24	2	9	-1	143	409.374	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.18	8.56	-116.62	1	9	-2	139	408.366	5	↓ MOL2 SDF SMILES Flexibase

67240268

Analogs

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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)	0.18	8.8	-90.21	2	9	-1	143	409.374	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.18	9.76	-115.72	2	9	-1	143	409.374	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.18	7.57	-114.6	1	9	-2	139	408.366	5	↓ MOL2 SDF SMILES Flexibase

67240276

Analogs

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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)	0.18	8.82	-95.45	2	8	-1	134	379.348	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.18	9.38	-97.93	2	8	-1	134	379.348	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.18	7.89	-115.34	1	8	-2	130	378.34	4	↓ MOL2 SDF SMILES Flexibase

67240279

Analogs

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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)	0.18	8.57	-90.95	2	8	-1	134	379.348	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.18	9.57	-113.93	2	8	-1	134	379.348	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.18	7.33	-111.85	1	8	-2	130	378.34	4	↓ MOL2 SDF SMILES Flexibase

67240286

Analogs

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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)	0.90	7.69	-98.25	3	9	-1	154	474.243	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.90	7.51	-105.47	3	9	-1	154	474.243	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.90	6.37	-112.79	2	9	-2	150	473.235	4	↓ MOL2 SDF SMILES Flexibase

67240290

Analogs

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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)	0.90	8.99	-109.96	3	9	-1	154	474.243	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.90	7.58	-93.39	3	9	-1	154	474.243	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.90	7.13	-131.64	2	9	-2	150	473.235	4	↓ MOL2 SDF SMILES Flexibase

67240674

Analogs

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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)	0.12	7.23	-41.01	2	9	0	122	426.425	6	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.12	8.06	-47.86	2	9	0	122	426.425	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.12	6.11	-52.56	1	9	-1	117	425.417	6	↓ MOL2 SDF SMILES Flexibase

67240678

Analogs

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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)	0.12	7.96	-43.65	2	9	0	122	426.425	6	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.12	8.94	-56.44	2	9	0	122	426.425	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.12	6.72	-52.16	1	9	-1	117	425.417	6	↓ MOL2 SDF SMILES Flexibase

67240682

Analogs

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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)	0.33	6.63	-39.64	2	8	0	113	396.399	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.33	7.58	-46.18	2	8	0	113	396.399	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.33	7.29	-51.41	1	8	-1	108	395.391	5	↓ MOL2 SDF SMILES Flexibase

67240685

Analogs

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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)	0.33	7.54	-39.88	2	8	0	113	396.399	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.33	8.49	-53.32	2	8	0	113	396.399	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.33	6.3	-51.78	1	8	-1	108	395.391	5	↓ MOL2 SDF SMILES Flexibase

67240691

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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)	-0.17	5.16	-42.91	3	8	0	124	382.372	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.17	5.72	-53.25	2	8	-1	119	381.364	4	↓ MOL2 SDF SMILES Flexibase

67240695

Analogs

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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)	-0.17	6.28	-39.81	3	8	0	124	382.372	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.17	5.05	-51.42	2	8	-1	119	381.364	4	↓ MOL2 SDF SMILES Flexibase

67240701

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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)	0.49	6.68	-40.96	2	8	0	113	414.389	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.49	7.63	-46.85	2	8	0	113	414.389	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.49	7.34	-52.17	1	8	-1	108	413.381	5	↓ MOL2 SDF SMILES Flexibase

67240706

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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)	0.49	7.58	-36.04	2	8	0	113	414.389	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.49	8.57	-46.46	2	8	0	113	414.389	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.49	6.35	-49.25	1	8	-1	108	413.381	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 42707
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 = 42707 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=42707&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
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