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ZINC Item

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63000061

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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)	2.27	6.79	-48.09	3	4	1	54	282.367	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.27	5.68	-11.85	2	4	0	50	281.359	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.27	7.23	-98.75	4	4	2	55	283.375	5	↓ MOL2 SDF SMILES Flexibase

63000062

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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)	2.27	6.77	-48.32	3	4	1	54	282.367	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.27	5.56	-11.35	2	4	0	50	281.359	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.27	7.21	-98.76	4	4	2	55	283.375	5	↓ MOL2 SDF SMILES Flexibase

55035987

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19838635

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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)	4.77	12.68	-11.54	0	5	0	41	392.547	9	↓ MOL2 SDF SMILES Flexibase

55091066

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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	9.68	-42.12	2	4	1	42	376.883	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.99	8.65	-8.01	1	4	0	41	375.875	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.99	10.13	-98.27	3	4	2	43	377.891	7	↓ MOL2 SDF SMILES Flexibase

55091070

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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	9.78	-41.34	2	4	1	42	376.883	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.99	7.17	-10.6	1	4	0	41	375.875	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.99	10.22	-96.89	3	4	2	43	377.891	7	↓ MOL2 SDF SMILES Flexibase

55153266

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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)	3.69	9.41	-9.52	0	4	0	30	361.848	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.69	9.86	-28.48	1	4	1	31	362.856	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.69	11.58	-95.37	2	4	2	32	363.864	7	↓ MOL2 SDF SMILES Flexibase

37185737

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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)	3.28	9.21	-26.75	2	3	1	31	266.368	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.28	8.76	-9.91	1	3	0	29	265.36	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.28	10.31	-99.67	3	3	2	35	267.376	4	↓ MOL2 SDF SMILES Flexibase

37185738

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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)	3.28	9.19	-25.83	2	3	1	31	266.368	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.28	8.74	-9.07	1	3	0	29	265.36	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.28	10.3	-99.68	3	3	2	35	267.376	4	↓ MOL2 SDF SMILES Flexibase

37187680

Analogs

37854532

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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	8.32	-26.42	2	3	1	31	252.341	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.72	7.88	-9.98	1	3	0	29	251.333	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.72	9.68	-102.27	3	3	2	35	253.349	4	↓ MOL2 SDF SMILES Flexibase

37195512

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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)	2.73	7.66	-26.54	2	4	1	40	282.367	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.73	7.22	-11.2	1	4	0	39	281.359	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.73	9.05	-96.42	3	4	2	44	283.375	5	↓ MOL2 SDF SMILES Flexibase

37198924

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53147786
53149055

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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	9.68	-47.88	2	3	1	34	286.786	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.35	8.3	-10.64	1	3	0	29	285.778	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.35	10.12	-96.55	3	3	2	35	287.794	4	↓ MOL2 SDF SMILES Flexibase

37199082

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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)	2.78	8.54	-55.21	2	4	1	43	282.367	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.78	7.18	-11.55	1	4	0	39	281.359	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.78	8.98	-106.15	3	4	2	44	283.375	5	↓ MOL2 SDF SMILES Flexibase

37211070

Analogs

53149055

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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)	2.88	8.39	-29.14	2	3	1	31	270.331	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.88	7.95	-11.23	1	3	0	29	269.323	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.88	9.75	-110.05	3	3	2	35	271.339	4	↓ MOL2 SDF SMILES Flexibase

37211949

Analogs

53149055

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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)	2.83	9.27	-49.6	2	3	1	34	270.331	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	7.9	-11.73	1	3	0	29	269.323	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.83	9.71	-98.35	3	3	2	35	271.339	4	↓ MOL2 SDF SMILES Flexibase

37214530

Analogs

37854532

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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)	3.17	9.9	-51.59	2	3	1	34	266.368	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.17	8.53	-9.69	1	3	0	29	265.36	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.17	10.34	-102.16	3	3	2	35	267.376	4	↓ MOL2 SDF SMILES Flexibase

37217319

Analogs

53149055

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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)	3.44	9.27	-29.36	2	3	1	31	284.358	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.44	8.83	-11.08	1	3	0	29	283.35	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.44	10.38	-106.85	3	3	2	35	285.366	4	↓ MOL2 SDF SMILES Flexibase

37217320

Analogs

53149055

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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)	3.44	9.26	-28.24	2	3	1	31	284.358	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.44	8.81	-10.02	1	3	0	29	283.35	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.44	10.37	-106.84	3	3	2	35	285.366	4	↓ MOL2 SDF SMILES Flexibase

37217981

Analogs

53147786

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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)	3.96	9.73	-28.44	2	3	1	31	300.813	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.96	9.28	-10.35	1	3	0	29	299.805	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.96	10.83	-105.73	3	3	2	35	301.821	4	↓ MOL2 SDF SMILES Flexibase

37217982

Analogs

53147786

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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)	3.96	9.71	-27.35	2	3	1	31	300.813	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.96	9.26	-9.32	1	3	0	29	299.805	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.96	10.82	-105.72	3	3	2	35	301.821	4	↓ MOL2 SDF SMILES Flexibase

37219077

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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)	3.91	10.33	-47.01	2	3	1	34	300.813	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.91	9.34	-9.17	1	3	0	29	299.805	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.91	10.77	-99.69	3	3	2	35	301.821	4	↓ MOL2 SDF SMILES Flexibase

37219078

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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)	3.91	10.33	-46.34	2	3	1	34	300.813	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.91	9.22	-8.77	1	3	0	29	299.805	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.91	10.78	-99.18	3	3	2	35	301.821	4	↓ MOL2 SDF SMILES Flexibase

37219211

Analogs

53147786
53149055

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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)	3.93	10.38	-51.9	2	3	1	34	300.813	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.93	9.27	-9.9	1	3	0	29	299.805	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.93	10.82	-104.73	3	3	2	35	301.821	4	↓ MOL2 SDF SMILES Flexibase

37219212

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53147786
53149055

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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)	3.93	10.37	-51.54	2	3	1	34	300.813	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.93	9.25	-8.79	1	3	0	29	299.805	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.93	10.82	-104.62	3	3	2	35	301.821	4	↓ MOL2 SDF SMILES Flexibase

37220756

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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)	3.68	9.79	-27.11	2	3	1	31	280.395	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.68	9.35	-9.39	1	3	0	29	279.387	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.68	10.81	-100.76	3	3	2	35	281.403	4	↓ MOL2 SDF SMILES Flexibase

37220758

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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)	3.68	9.71	-26.44	2	3	1	31	280.395	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.68	9.27	-9.19	1	3	0	29	279.387	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.68	10.84	-101.05	3	3	2	35	281.403	4	↓ MOL2 SDF SMILES Flexibase

37230771

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37854532
37854533

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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	9.89	-51.77	2	3	1	34	266.368	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.14	8.52	-9.78	1	3	0	29	265.36	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.14	10.33	-102.62	3	3	2	35	267.376	4	↓ MOL2 SDF SMILES Flexibase

37234698

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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)	3.42	9.94	-52.93	2	3	1	34	284.358	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.42	8.83	-10.55	1	3	0	29	283.35	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.42	10.38	-105.83	3	3	2	35	285.366	4	↓ MOL2 SDF SMILES Flexibase

37234700

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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)	3.42	9.93	-52.53	2	3	1	34	284.358	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.42	8.81	-9.37	1	3	0	29	283.35	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.42	10.37	-105.71	3	3	2	35	285.366	4	↓ MOL2 SDF SMILES Flexibase

37243125

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53147786
53149055

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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)	3.40	8.84	-28.25	2	3	1	31	286.786	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.40	8.4	-10.52	1	3	0	29	285.778	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.40	10.2	-108.86	3	3	2	35	287.794	4	↓ MOL2 SDF SMILES Flexibase

37246790

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53149055

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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)	2.86	9.31	-56.9	2	3	1	34	270.331	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.86	7.95	-11.7	1	3	0	29	269.323	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.86	9.75	-107.96	3	3	2	35	271.339	4	↓ MOL2 SDF SMILES Flexibase

37276670

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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)	4.04	10.39	-46.8	2	3	1	34	345.264	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.04	9.86	-27.07	2	3	1	31	345.264	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.04	10.83	-99.45	3	3	2	35	346.272	4	↓ MOL2 SDF SMILES Flexibase

37276672

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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)	4.04	10.4	-46.14	2	3	1	34	345.264	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.04	9.73	-26.38	2	3	1	31	345.264	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.04	10.84	-98.99	3	3	2	35	346.272	4	↓ MOL2 SDF SMILES Flexibase

37319162

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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)	2.77	6.34	-29.44	3	4	1	51	282.367	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.78	5.9	-11.36	2	4	0	50	281.359	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.78	7.45	-104.15	4	4	2	55	283.375	4	↓ MOL2 SDF SMILES Flexibase

37319163

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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)	2.77	6.32	-27.8	3	4	1	51	282.367	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.78	5.88	-10.4	2	4	0	50	281.359	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.78	7.44	-103.23	4	4	2	55	283.375	4	↓ MOL2 SDF SMILES Flexibase

37719043

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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)	3.12	8.91	-27.1	2	3	1	31	266.368	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.12	8.47	-9.8	1	3	0	29	265.36	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.12	10.29	-102.57	3	3	2	35	267.376	4	↓ MOL2 SDF SMILES Flexibase

49525010

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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)	4.09	9.83	-28.46	2	3	1	31	345.264	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.09	9.39	-10.24	1	3	0	29	344.256	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.09	10.94	-106.05	3	3	2	35	346.272	4	↓ MOL2 SDF SMILES Flexibase

49525012

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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)	4.09	9.81	-27.39	2	3	1	31	345.264	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.09	9.37	-9.27	1	3	0	29	344.256	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.09	10.93	-106.02	3	3	2	35	346.272	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 330721
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 = 330721 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=330721&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": "330721"        

    });
</script>

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