ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

263

Analogs

3623387
3623390
3623392

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Popular Name: terol terol

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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)	0.91	-8.04	-44.11	7	5	1	103	317.409	7	↓ MOL2 SDF SMILES Flexibase

529

Analogs

5141553
5141554
5141742

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Popular Name: terol terol

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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)	1.44	-6.05	-43.65	6	5	1	92	331.436	8	↓ MOL2 SDF SMILES Flexibase

705

Analogs

967940
5735278
5735280

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Popular Name: Salmefamol Salmefamol

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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)	2.36	-5.72	-42.99	5	5	1	86	332.42	8	↓ MOL2 SDF SMILES Flexibase

856

Analogs

897256
897258
2599970

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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)	2.05	2	-45.35	5	6	1	95	345.419	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.05	0.76	-13.27	4	6	0	91	344.411	8	↓ MOL2 SDF SMILES Flexibase

71572603

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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)	3.48	8.89	-6.63	1	2	0	36	250.345	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.48	10.01	-49.34	2	2	1	40	251.353	6	↓ MOL2 SDF SMILES Flexibase

71572604

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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)	3.48	9	-6.04	1	2	0	36	250.345	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.48	10.01	-49.42	2	2	1	40	251.353	6	↓ MOL2 SDF SMILES Flexibase

13405143

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)	4.95	10.87	-44.43	2	1	1	17	254.397	6	↓ MOL2 SDF SMILES Flexibase

57993534

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)	4.20	10.45	-44.3	2	1	1	17	258.36	6	↓ MOL2 SDF SMILES Flexibase

57993537

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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)	4.20	10.45	-44.31	2	1	1	17	258.36	6	↓ MOL2 SDF SMILES Flexibase

57993600

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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)	5.00	10.96	-43.8	2	1	1	17	272.387	6	↓ MOL2 SDF SMILES Flexibase

57993602

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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)	5.00	10.95	-43.38	2	1	1	17	272.387	6	↓ MOL2 SDF SMILES Flexibase

57993604

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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)	5.00	10.96	-43.38	2	1	1	17	272.387	6	↓ MOL2 SDF SMILES Flexibase

57993607

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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)	5.00	10.96	-43.82	2	1	1	17	272.387	6	↓ MOL2 SDF SMILES Flexibase

58000330

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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	7.46	-48.64	3	2	1	37	292.349	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	6.28	-5.19	2	2	0	32	291.341	6	↓ MOL2 SDF SMILES Flexibase

58000331

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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	7.46	-48.56	3	2	1	37	292.349	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	6.43	-5.88	2	2	0	32	291.341	6	↓ MOL2 SDF SMILES Flexibase

58000333

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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	-48.63	3	2	1	37	292.349	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	6.15	-5.82	2	2	0	32	291.341	6	↓ MOL2 SDF SMILES Flexibase

58000335

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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	-48.82	3	2	1	37	292.349	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	6.31	-5.82	2	2	0	32	291.341	6	↓ MOL2 SDF SMILES Flexibase

58000337

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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)	3.89	7.91	-47.55	3	2	1	37	308.804	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.89	6.73	-4.58	2	2	0	32	307.796	6	↓ MOL2 SDF SMILES Flexibase

58000338

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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)	3.89	7.91	-47.39	3	2	1	37	308.804	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.89	6.88	-5.29	2	2	0	32	307.796	6	↓ MOL2 SDF SMILES Flexibase

58000340

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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)	3.89	7.85	-47.54	3	2	1	37	308.804	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.89	6.6	-5.18	2	2	0	32	307.796	6	↓ MOL2 SDF SMILES Flexibase

58000342

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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)	3.89	7.85	-47.66	3	2	1	37	308.804	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.89	6.76	-5.13	2	2	0	32	307.796	6	↓ MOL2 SDF SMILES Flexibase

58000351

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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)	3.99	7.99	-46.08	3	2	1	37	353.255	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.99	6.83	-4.67	2	2	0	32	352.247	6	↓ MOL2 SDF SMILES Flexibase

58000353

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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)	3.99	7.99	-46.73	3	2	1	37	353.255	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.99	6.98	-5.83	2	2	0	32	352.247	6	↓ MOL2 SDF SMILES Flexibase

58000354

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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)	3.99	7.94	-46.9	3	2	1	37	353.255	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.99	6.69	-5.58	2	2	0	32	352.247	6	↓ MOL2 SDF SMILES Flexibase

58000357

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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)	3.99	7.94	-46.29	3	2	1	37	353.255	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.99	6.86	-5.02	2	2	0	32	352.247	6	↓ MOL2 SDF SMILES Flexibase

58000365

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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)	3.32	7.46	-41.58	3	2	1	37	292.349	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.32	6.29	-5.68	2	2	0	32	291.341	6	↓ MOL2 SDF SMILES Flexibase

58000367

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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)	3.32	7.46	-43	3	2	1	37	292.349	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.32	6.44	-7.16	2	2	0	32	291.341	6	↓ MOL2 SDF SMILES Flexibase

58000369

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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)	3.32	7.42	-42.98	3	2	1	37	292.349	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.32	6.17	-6.66	2	2	0	32	291.341	6	↓ MOL2 SDF SMILES Flexibase

58000371

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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)	3.32	7.42	-41.62	3	2	1	37	292.349	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.32	6.33	-5.47	2	2	0	32	291.341	6	↓ MOL2 SDF SMILES Flexibase

58000372

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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)	3.84	7.84	-40.85	3	2	1	37	308.804	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.84	6.66	-5	2	2	0	32	307.796	6	↓ MOL2 SDF SMILES Flexibase

58000373

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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)	3.84	7.83	-42.26	3	2	1	37	308.804	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.84	6.81	-6.21	2	2	0	32	307.796	6	↓ MOL2 SDF SMILES Flexibase

58000375

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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)	3.84	7.81	-42.16	3	2	1	37	308.804	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.84	6.56	-5.82	2	2	0	32	307.796	6	↓ MOL2 SDF SMILES Flexibase

58000376

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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)	3.84	7.81	-40.96	3	2	1	37	308.804	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.84	6.72	-4.87	2	2	0	32	307.796	6	↓ MOL2 SDF SMILES Flexibase

58000378

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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)	3.35	7.46	-47.04	3	2	1	37	292.349	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.35	6.28	-5.31	2	2	0	32	291.341	6	↓ MOL2 SDF SMILES Flexibase

58000380

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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)	3.35	7.45	-47.74	3	2	1	37	292.349	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.35	6.43	-6.66	2	2	0	32	291.341	6	↓ MOL2 SDF SMILES Flexibase

58000382

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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)	3.35	7.4	-47.96	3	2	1	37	292.349	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.35	6.15	-6.38	2	2	0	32	291.341	6	↓ MOL2 SDF SMILES Flexibase

58000384

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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)	3.35	7.39	-47.27	3	2	1	37	292.349	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.35	6.31	-5.67	2	2	0	32	291.341	6	↓ MOL2 SDF SMILES Flexibase

60019814

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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)	2.57	7.07	-49.17	3	4	1	55	348.488	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	5.71	-8.68	2	4	0	51	347.48	9	↓ MOL2 SDF SMILES Flexibase

60019816

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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)	2.57	7	-49.24	3	4	1	55	348.488	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	5.59	-8.75	2	4	0	51	347.48	9	↓ MOL2 SDF SMILES Flexibase

60578689

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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	5.75	-72.42	5	6	0	109	406.91	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.10	4.87	-44.49	4	6	-1	105	405.902	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.10	3.8	-45.59	6	6	1	106	407.918	9	↓ MOL2 SDF SMILES Flexibase

60578694

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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	5.82	-74.74	5	6	0	109	406.91	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.10	4.54	-44.21	4	6	-1	105	405.902	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.10	3.85	-48.19	6	6	1	106	407.918	9	↓ MOL2 SDF SMILES Flexibase

60578695

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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	5.23	-76.26	5	6	0	109	406.91	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.10	4.03	-44.72	4	6	-1	105	405.902	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.10	3.29	-49.58	6	6	1	106	407.918	9	↓ MOL2 SDF SMILES Flexibase

55024360

Analogs

37856058
37856059
37856501
37856502
37856536

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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)	3.29	8.78	-50.31	2	2	1	25	292.349	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.29	6.42	-6.12	1	2	0	23	291.341	6	↓ MOL2 SDF SMILES Flexibase

55024363

Analogs

37856058
37856059
37856501
37856502
37856536

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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)	3.29	8.74	-50.35	2	2	1	25	292.349	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.29	6.32	-6.24	1	2	0	23	291.341	6	↓ MOL2 SDF SMILES Flexibase

55025103

Analogs

37863884
37863885
37863886
37863887
37863888

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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)	3.38	8.85	-54.35	2	2	1	25	310.339	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.38	6.43	-8.05	1	2	0	23	309.331	6	↓ MOL2 SDF SMILES Flexibase

55025106

Analogs

37863884
37863885
37863886
37863887
37863888

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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)	3.38	8.79	-54.7	2	2	1	25	310.339	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.38	6.37	-8.08	1	2	0	23	309.331	6	↓ MOL2 SDF SMILES Flexibase

65596285

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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)	3.24	8.79	-43.86	2	2	1	25	292.349	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.24	6.44	-6.4	1	2	0	23	291.341	6	↓ MOL2 SDF SMILES Flexibase

66143306

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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)	4.44	10.84	-39.94	2	1	1	17	254.397	6	↓ MOL2 SDF SMILES Flexibase

66143308

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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)	4.44	10.84	-40.21	2	1	1	17	254.397	6	↓ MOL2 SDF SMILES Flexibase

66143313

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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)	6.13	13.57	-37.84	2	1	1	17	310.505	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 204
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 = 204 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=204&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": "204"        

    });
</script>

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