ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

19864440

Analogs

19864443
19864446
19864449
36950844
37372274

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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)	-0.40	-0.34	-49.51	4	7	1	99	268.293	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.40	-1.85	-13.95	3	7	0	95	267.285	5	↓ MOL2 SDF SMILES Flexibase

19864443

Analogs

19864446
19864449
36950844
37372274
37372277

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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)	-0.40	-0.38	-49.43	4	7	1	99	268.293	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.40	-1.96	-13.02	3	7	0	95	267.285	5	↓ MOL2 SDF SMILES Flexibase

19864446

Analogs

19864449
36950844
37372274
37372277
37372279

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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)	-0.40	-0.33	-50.78	4	7	1	99	268.293	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.40	-1.84	-13.87	3	7	0	95	267.285	5	↓ MOL2 SDF SMILES Flexibase

19864449

Analogs

36950844
37372274
37372277
37372279
37372281

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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)	-0.40	-0.34	-49.39	4	7	1	99	268.293	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.40	-1.92	-13.03	3	7	0	95	267.285	5	↓ MOL2 SDF SMILES Flexibase

20361757

Analogs

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Popular Name: ethyl ethyl

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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)	0.70	3.96	-15.62	1	7	0	89	266.253	5	↓ MOL2 SDF SMILES Flexibase

20361758

Analogs

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Popular Name: ethyl ethyl

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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)	0.70	3.96	-14.13	1	7	0	89	266.253	5	↓ MOL2 SDF SMILES Flexibase

20361759

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)	0.32	3.05	-15.92	1	7	0	89	252.226	4	↓ MOL2 SDF SMILES Flexibase

20361760

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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)	0.32	3.05	-14.41	1	7	0	89	252.226	4	↓ MOL2 SDF SMILES Flexibase

62542414

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)	0.55	2.54	-13.25	1	6	0	80	236.227	4	↓ MOL2 SDF SMILES Flexibase

62542415

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)	0.55	2.53	-13.01	1	6	0	80	236.227	4	↓ MOL2 SDF SMILES Flexibase

58304832

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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)	0.82	3.25	-26.93	3	9	0	121	336.348	5	↓ MOL2 SDF SMILES Flexibase

58304833

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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)	0.82	3.24	-24.24	3	9	0	121	336.348	5	↓ MOL2 SDF SMILES Flexibase

65542232

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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)	2.11	4.75	-8.65	1	5	0	63	250.298	4	↓ MOL2 SDF SMILES Flexibase

65542238

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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)	2.11	4.74	-8.52	1	5	0	63	250.298	4	↓ MOL2 SDF SMILES Flexibase

48784813

Analogs

43499992
43499995
42410178
42410179
42410180

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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)	1.43	3.77	-38.03	3	6	1	79	280.348	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.43	2.54	-8.81	2	6	0	75	279.34	5	↓ MOL2 SDF SMILES Flexibase

48784815

Analogs

43499992
43499995

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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)	1.43	3.76	-38.89	3	6	1	79	280.348	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.43	2.53	-8.7	2	6	0	75	279.34	5	↓ MOL2 SDF SMILES Flexibase

48784816

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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)	1.70	4.52	-38.63	3	6	1	79	294.375	6	↓ MOL2 SDF SMILES Flexibase

48784818

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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)	1.70	4.53	-39.85	3	6	1	79	294.375	6	↓ MOL2 SDF SMILES Flexibase

48784820

Analogs

43499992
43499995
42410178
42410179
42410180

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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)	0.77	3.55	-41.22	3	6	1	79	266.321	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.77	2.2	-8.92	2	6	0	75	265.313	6	↓ MOL2 SDF SMILES Flexibase

48784822

Analogs

43499992
43499995
42410178
42410179
42410180

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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)	0.77	3.55	-42.27	3	6	1	79	266.321	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.77	2.21	-8.8	2	6	0	75	265.313	6	↓ MOL2 SDF SMILES Flexibase

48784824

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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)	1.19	4.1	-40.02	3	6	1	79	280.348	6	↓ MOL2 SDF SMILES Flexibase

48784826

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)	1.19	4.09	-41.17	3	6	1	79	280.348	6	↓ MOL2 SDF SMILES Flexibase

48784833

Analogs

43499992
43499995
42410178
42410179
42410180

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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)	0.92	3.33	-39.14	3	6	1	79	266.321	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.92	2.11	-9.06	2	6	0	75	265.313	5	↓ MOL2 SDF SMILES Flexibase

48784835

Analogs

43499992
43499995
42410178
42410179
42410180

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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)	0.92	3.34	-40.22	3	6	1	79	266.321	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.92	2.11	-8.88	2	6	0	75	265.313	5	↓ MOL2 SDF SMILES Flexibase

48784838

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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)	1.05	4.31	-42.09	3	6	1	79	280.348	7	↓ MOL2 SDF SMILES Flexibase

48784840

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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)	1.05	4.31	-43.22	3	6	1	79	280.348	7	↓ MOL2 SDF SMILES Flexibase

48784843

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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)	0.54	3.56	-41.16	3	6	1	79	266.321	6	↓ MOL2 SDF SMILES Flexibase

48784845

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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)	0.54	3.56	-42.37	3	6	1	79	266.321	6	↓ MOL2 SDF SMILES Flexibase

37178973

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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)	0.45	2.01	-48.24	4	6	1	90	306.264	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.45	1.63	-9.38	3	6	0	89	305.256	5	↓ MOL2 SDF SMILES Flexibase

37178975

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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)	0.45	2	-52.4	4	6	1	90	306.264	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.45	1.62	-9.92	3	6	0	89	305.256	5	↓ MOL2 SDF SMILES Flexibase

37178977

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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)	0.45	2.01	-52.39	4	6	1	90	306.264	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.45	1.63	-9.41	3	6	0	89	305.256	5	↓ MOL2 SDF SMILES Flexibase

37178979

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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)	0.45	2	-48.26	4	6	1	90	306.264	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.45	1.62	-8.65	3	6	0	89	305.256	5	↓ MOL2 SDF SMILES Flexibase

37287077

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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)	0.56	4.27	-14.32	1	7	0	89	280.28	6	↓ MOL2 SDF SMILES Flexibase

37287078

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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)	0.56	4.27	-13.51	1	7	0	89	280.28	6	↓ MOL2 SDF SMILES Flexibase

41639621

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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)	0.62	3.24	-10.78	1	5	0	63	218.212	2	↓ MOL2 SDF SMILES Flexibase

41639622

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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)	0.62	3.23	-10.39	1	5	0	63	218.212	2	↓ MOL2 SDF SMILES Flexibase

49418359

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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	3.89	-10.36	1	6	0	72	280.324	5	↓ MOL2 SDF SMILES Flexibase

49418360

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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	3.88	-10.11	1	6	0	72	280.324	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 52975
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 = 52975 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=52975&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": "52975"        

    });
</script>

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