ZINC 12

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Quick Search ZINC ID or SMILES

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36977417

Analogs

757679
757680
4022581

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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	6.77	-44.36	3	3	1	46	259.373	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.56	6.51	-7.19	2	3	0	41	258.365	3	↓ MOL2 SDF SMILES Flexibase

36977419

Analogs

757679
757680
4022581

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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	6.51	-43.05	3	3	1	46	259.373	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.56	6.46	-8.27	2	3	0	41	258.365	3	↓ MOL2 SDF SMILES Flexibase

36977421

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)	2.72	6.83	-48.47	3	3	1	46	277.363	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.72	6.58	-8.44	2	3	0	41	276.355	3	↓ MOL2 SDF SMILES Flexibase

36977423

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)	2.72	6.63	-48.03	3	3	1	46	277.363	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.72	6.5	-9.47	2	3	0	41	276.355	3	↓ MOL2 SDF SMILES Flexibase

36977425

Analogs

40521760
40521762
48103164
4022581
4022582

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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)	2.71	7.2	-43.51	3	3	1	46	293.818	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.71	6.95	-7.55	2	3	0	41	292.81	3	↓ MOL2 SDF SMILES Flexibase

36977427

Analogs

40521760
40521762
48103164
4022581
4022582

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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)	2.71	7.2	-43.54	3	3	1	46	293.818	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.71	6.9	-8.33	2	3	0	41	292.81	3	↓ MOL2 SDF SMILES Flexibase

36977437

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)	2.09	6.16	-42.98	3	4	1	55	289.399	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.09	5.92	-8.31	2	4	0	50	288.391	4	↓ MOL2 SDF SMILES Flexibase

36977439

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)	2.09	5.94	-44.31	3	4	1	55	289.399	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.09	5.81	-10.39	2	4	0	50	288.391	4	↓ MOL2 SDF SMILES Flexibase

36977445

Analogs

23283193
23283195
23283196

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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)	2.61	6.06	-46.6	3	4	1	55	289.399	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.61	5.81	-8.77	2	4	0	50	288.391	4	↓ MOL2 SDF SMILES Flexibase

36977447

Analogs

23283193
23283195
23283196

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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)	2.61	5.86	-45.86	3	4	1	55	289.399	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.61	5.73	-9.78	2	4	0	50	288.391	4	↓ MOL2 SDF SMILES Flexibase

36977449

Analogs

757679
757680
4022581

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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)	3.01	7.44	-44.26	3	3	1	46	273.4	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.01	7.19	-7.23	2	3	0	41	272.392	3	↓ MOL2 SDF SMILES Flexibase

36977451

Analogs

757679
757680
4022581

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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)	3.01	7.24	-43.68	3	3	1	46	273.4	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.01	7.11	-8.38	2	3	0	41	272.392	3	↓ MOL2 SDF SMILES Flexibase

36977453

Analogs

40521857
40521859

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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)	2.70	6.83	-45.63	3	3	1	46	277.363	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.70	6.58	-8.02	2	3	0	41	276.355	3	↓ MOL2 SDF SMILES Flexibase

36977455

Analogs

40521857
40521859

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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)	2.70	6.58	-46.32	3	3	1	46	277.363	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.70	6.52	-10.3	2	3	0	41	276.355	3	↓ MOL2 SDF SMILES Flexibase

36977457

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)	3.34	7.39	-44.63	3	3	1	46	338.269	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.34	7.14	-7.31	2	3	0	41	337.261	3	↓ MOL2 SDF SMILES Flexibase

36977459

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)	3.34	7.13	-45.24	3	3	1	46	338.269	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.34	7.08	-9.36	2	3	0	41	337.261	3	↓ MOL2 SDF SMILES Flexibase

36977461

Analogs

40521488
40521490

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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)	2.20	6.82	-44.37	3	3	1	46	277.363	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.20	6.57	-8.43	2	3	0	41	276.355	3	↓ MOL2 SDF SMILES Flexibase

36977463

Analogs

40521488
40521490

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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)	2.20	6.81	-44.41	3	3	1	46	277.363	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.20	6.52	-8.94	2	3	0	41	276.355	3	↓ MOL2 SDF SMILES Flexibase

36977465

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)	3.23	7.28	-47.34	3	3	1	46	293.818	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.23	7.03	-7.7	2	3	0	41	292.81	3	↓ MOL2 SDF SMILES Flexibase

36977467

Analogs

40521789
40521790
757679
757680
4022581

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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)	3.23	7.08	-46.85	3	3	1	46	293.818	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.23	6.95	-8.81	2	3	0	41	292.81	3	↓ MOL2 SDF SMILES Flexibase

36977469

Analogs

23283193
23283195
23283196

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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)	2.59	6.06	-46.88	3	4	1	55	289.399	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.59	5.81	-9.07	2	4	0	50	288.391	4	↓ MOL2 SDF SMILES Flexibase

36977471

Analogs

23283193
23283195
23283196

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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)	2.59	5.86	-46.38	3	4	1	55	289.399	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.59	5.73	-10.54	2	4	0	50	288.391	4	↓ MOL2 SDF SMILES Flexibase

36977473

Analogs

757679
757680
4022581

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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)	3.37	7.4	-47.42	3	3	1	46	338.269	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	7.14	-7.73	2	3	0	41	337.261	3	↓ MOL2 SDF SMILES Flexibase

36977475

Analogs

757679
757680
4022581

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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)	3.37	7.19	-46.94	3	3	1	46	338.269	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	7.05	-8.73	2	3	0	41	337.261	3	↓ MOL2 SDF SMILES Flexibase

36977477

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)	2.98	7.43	-44.3	3	3	1	46	273.4	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.98	7.18	-7.21	2	3	0	41	272.392	3	↓ MOL2 SDF SMILES Flexibase

36977479

Analogs

40521164
40521166
40521170
757679
757680

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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	7.23	-43.74	3	3	1	46	273.4	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.98	7.1	-8.44	2	3	0	41	272.392	3	↓ MOL2 SDF SMILES Flexibase

36977481

Analogs

42479818
42479820
48103164
48103166
757680

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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)	3.21	7.29	-44.71	3	3	1	46	293.818	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.21	7.03	-7.33	2	3	0	41	292.81	3	↓ MOL2 SDF SMILES Flexibase

36977483

Analogs

42479818
42479820
48103164
48103166
757680

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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)	3.21	7.03	-45.22	3	3	1	46	293.818	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.21	6.98	-9.4	2	3	0	41	292.81	3	↓ MOL2 SDF SMILES Flexibase

36977485

Analogs

757680
757679
4022581

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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)	2.48	7.28	-44.95	3	3	1	46	273.4	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	7.03	-7.3	2	3	0	41	272.392	3	↓ MOL2 SDF SMILES Flexibase

36977487

Analogs

757680
757679
4022581

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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)	2.48	7.08	-44.24	3	3	1	46	273.4	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	6.95	-8.31	2	3	0	41	272.392	3	↓ MOL2 SDF SMILES Flexibase

36977488

Analogs

757679
757680
4022581

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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	7.28	-43.46	3	3	1	46	338.269	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.84	7.04	-7.52	2	3	0	41	337.261	3	↓ MOL2 SDF SMILES Flexibase

36977490

Analogs

757679
757680
4022581

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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	7.29	-43.47	3	3	1	46	338.269	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.84	6.99	-8.32	2	3	0	41	337.261	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 129512
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 = 129512 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=129512&filter.purchasability=annotated

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