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ZINC Item

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50064864

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)	0.36	3.25	-12.18	0	6	0	68	225.248	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.36	5.21	-39.96	1	6	1	70	226.256	5	↓ MOL2 SDF SMILES Flexibase

50064865

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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)	0.36	2.97	-12.23	0	6	0	68	225.248	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.36	4.81	-41.05	1	6	1	70	226.256	5	↓ MOL2 SDF SMILES Flexibase

44994851

Analogs

45655318
45655320

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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)	-1.18	0.12	-38.6	3	5	1	69	183.235	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.18	-2.12	-52.37	3	5	1	70	183.235	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.18	0.42	-122.53	4	5	2	71	184.243	2	↓ MOL2 SDF SMILES Flexibase

44994853

Analogs

45655318
45655320

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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)	-1.18	0.12	-39.13	3	5	1	69	183.235	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.18	-2.07	-52.22	3	5	1	70	183.235	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.18	0.39	-121.84	4	5	2	71	184.243	2	↓ MOL2 SDF SMILES Flexibase

44994861

Analogs

45655318
45655320

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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)	-0.27	0.96	-40.3	2	5	1	55	197.262	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.27	-0.36	-47.1	2	5	1	59	197.262	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.27	2.17	-117.79	3	5	2	60	198.27	3	↓ MOL2 SDF SMILES Flexibase

44994863

Analogs

45655318
45655320

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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)	-0.27	0.91	-39.47	2	5	1	55	197.262	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.27	-0.32	-46.97	2	5	1	59	197.262	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.27	2.15	-117.05	3	5	2	60	198.27	3	↓ MOL2 SDF SMILES Flexibase

44994865

Analogs

45655318
45655320

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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)	0.10	1.7	-40.03	2	5	1	55	211.289	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.10	0.55	-45.64	2	5	1	59	211.289	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.10	2.9	-117.47	3	5	2	60	212.297	4	↓ MOL2 SDF SMILES Flexibase

44994867

Analogs

45655318
45655320

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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)	0.10	1.84	-39.67	2	5	1	55	211.289	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.10	0.52	-45.52	2	5	1	59	211.289	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.10	3.03	-117.75	3	5	2	60	212.297	4	↓ MOL2 SDF SMILES Flexibase

44994869

Analogs

45655318
45655320

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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)	0.61	2.47	-40.28	2	5	1	55	225.316	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.60	1.31	-46.69	2	5	1	59	225.316	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.61	3.66	-119.83	3	5	2	60	226.324	5	↓ MOL2 SDF SMILES Flexibase

44994871

Analogs

45655318
45655320

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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)	0.61	2.61	-39.93	2	5	1	55	225.316	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.60	1.29	-46.61	2	5	1	59	225.316	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.61	3.79	-120.14	3	5	2	60	226.324	5	↓ MOL2 SDF SMILES Flexibase

44995082

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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)	-0.87	1.11	-112.67	4	5	2	71	198.27	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.87	-1.42	-52.06	3	5	1	70	197.262	3	↓ MOL2 SDF SMILES Flexibase

44995084

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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)	-0.87	1.06	-112.17	4	5	2	71	198.27	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.87	-1.35	-51.75	3	5	1	70	197.262	3	↓ MOL2 SDF SMILES Flexibase

62935920

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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)	1.13	6.1	-48.61	1	6	0	83	267.329	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.13	3.44	-44.35	0	6	-1	82	266.321	5	↓ MOL2 SDF SMILES Flexibase

62935921

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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)	1.13	6.1	-50.42	1	6	0	83	267.329	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.13	3.49	-49.25	0	6	-1	82	266.321	5	↓ MOL2 SDF SMILES Flexibase

62935930

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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)	0.87	5.18	-48.85	1	6	0	83	253.302	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.87	2.67	-44.44	0	6	-1	82	252.294	4	↓ MOL2 SDF SMILES Flexibase

62935931

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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)	0.87	5.17	-50.66	1	6	0	83	253.302	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.87	2.72	-49.27	0	6	-1	82	252.294	4	↓ MOL2 SDF SMILES Flexibase

62935994

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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)	1.45	6.28	-48.86	1	6	0	83	267.329	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.45	3.77	-44.12	0	6	-1	82	266.321	6	↓ MOL2 SDF SMILES Flexibase

62935995

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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)	1.45	6.27	-50.67	1	6	0	83	267.329	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.45	3.81	-49.12	0	6	-1	82	266.321	6	↓ MOL2 SDF SMILES Flexibase

62935996

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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)	0.89	5.5	-48.84	1	6	0	83	253.302	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.89	2.99	-44.12	0	6	-1	82	252.294	5	↓ MOL2 SDF SMILES Flexibase

62935997

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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)	0.89	5.49	-50.74	1	6	0	83	253.302	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.89	3.03	-49.02	0	6	-1	82	252.294	5	↓ MOL2 SDF SMILES Flexibase

62935998

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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)	1.54	5.74	-50.91	1	6	0	83	267.329	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.54	3.26	-49.86	0	6	-1	82	266.321	4	↓ MOL2 SDF SMILES Flexibase

62935999

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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)	1.54	5.72	-48.66	1	6	0	83	267.329	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.54	3.18	-44.67	0	6	-1	82	266.321	4	↓ MOL2 SDF SMILES Flexibase

62936250

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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)	-0.19	4.11	-49.52	1	6	0	83	225.248	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.19	1.6	-44.67	0	6	-1	82	224.24	3	↓ MOL2 SDF SMILES Flexibase

62936251

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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)	-0.19	4.1	-51.24	1	6	0	83	225.248	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.19	1.64	-49.41	0	6	-1	82	224.24	3	↓ MOL2 SDF SMILES Flexibase

62936266

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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)	0.39	4.73	-49.06	1	6	0	83	239.275	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.39	2.22	-44.45	0	6	-1	82	238.267	4	↓ MOL2 SDF SMILES Flexibase

62936267

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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)	0.39	4.72	-50.83	1	6	0	83	239.275	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.39	2.26	-49.3	0	6	-1	82	238.267	4	↓ MOL2 SDF SMILES Flexibase

62937023

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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	6.55	-46.37	1	6	0	83	281.356	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.47	4.18	-43.21	0	6	-1	82	280.348	6	↓ MOL2 SDF SMILES Flexibase

62937024

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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	6.42	-47.44	1	6	0	83	281.356	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.47	4.02	-43.09	0	6	-1	82	280.348	6	↓ MOL2 SDF SMILES Flexibase

62937029

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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	5.77	-46.48	1	6	0	83	267.329	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.21	3.26	-43.52	0	6	-1	82	266.321	5	↓ MOL2 SDF SMILES Flexibase

62937030

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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	5.64	-47.57	1	6	0	83	267.329	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.21	3.1	-43.43	0	6	-1	82	266.321	5	↓ MOL2 SDF SMILES Flexibase

62937069

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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)	1.78	6.89	-48.35	1	6	0	83	281.356	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.78	4.44	-45.29	0	6	-1	82	280.348	7	↓ MOL2 SDF SMILES Flexibase

62937070

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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)	1.78	6.78	-47.7	1	6	0	83	281.356	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.78	4.24	-43.04	0	6	-1	82	280.348	7	↓ MOL2 SDF SMILES Flexibase

62937071

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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)	1.22	6.11	-48.36	1	6	0	83	267.329	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.22	3.65	-45.26	0	6	-1	82	266.321	6	↓ MOL2 SDF SMILES Flexibase

62937072

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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)	1.22	5.99	-47.69	1	6	0	83	267.329	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.22	3.46	-43.03	0	6	-1	82	266.321	6	↓ MOL2 SDF SMILES Flexibase

62937073

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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)	1.87	6.33	-46.19	1	6	0	83	281.356	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.87	3.83	-43.66	0	6	-1	82	280.348	5	↓ MOL2 SDF SMILES Flexibase

62937074

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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)	1.87	6.2	-47.46	1	6	0	83	281.356	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.87	3.66	-43.69	0	6	-1	82	280.348	5	↓ MOL2 SDF SMILES Flexibase

62937265

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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)	0.15	4.71	-47.07	1	6	0	83	239.275	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.15	2.2	-43.71	0	6	-1	82	238.267	4	↓ MOL2 SDF SMILES Flexibase

62937266

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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)	0.15	4.58	-48.18	1	6	0	83	239.275	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.15	2.04	-43.7	0	6	-1	82	238.267	4	↓ MOL2 SDF SMILES Flexibase

62937281

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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)	0.72	5.34	-48.53	1	6	0	83	253.302	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.72	2.88	-45.67	0	6	-1	82	252.294	5	↓ MOL2 SDF SMILES Flexibase

62937282

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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)	0.72	5.22	-47.82	1	6	0	83	253.302	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.72	2.69	-43.32	0	6	-1	82	252.294	5	↓ MOL2 SDF SMILES Flexibase

62937865

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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)	2.03	7.31	-46.29	1	6	0	83	295.383	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.03	4.82	-43.62	0	6	-1	82	294.375	7	↓ MOL2 SDF SMILES Flexibase

62937866

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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)	2.03	7.18	-47.39	1	6	0	83	295.383	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.03	4.64	-43.51	0	6	-1	82	294.375	7	↓ MOL2 SDF SMILES Flexibase

62937867

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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)	1.76	6.53	-46.32	1	6	0	83	281.356	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.76	4.03	-43.86	0	6	-1	82	280.348	6	↓ MOL2 SDF SMILES Flexibase

62937868

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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)	1.76	6.41	-47.54	1	6	0	83	281.356	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.76	3.87	-43.76	0	6	-1	82	280.348	6	↓ MOL2 SDF SMILES Flexibase

62937893

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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)	2.34	7.67	-48.49	1	6	0	83	295.383	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.34	5.21	-45.8	0	6	-1	82	294.375	8	↓ MOL2 SDF SMILES Flexibase

62937894

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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)	2.34	7.53	-47.67	1	6	0	83	295.383	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.34	5	-43.38	0	6	-1	82	294.375	8	↓ MOL2 SDF SMILES Flexibase

62937895

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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)	1.78	6.89	-48.52	1	6	0	83	281.356	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.78	4.42	-45.8	0	6	-1	82	280.348	7	↓ MOL2 SDF SMILES Flexibase

62937896

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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)	1.78	6.75	-47.67	1	6	0	83	281.356	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.78	4.22	-43.38	0	6	-1	82	280.348	7	↓ MOL2 SDF SMILES Flexibase

62937897

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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)	2.43	7.09	-46.02	1	6	0	83	295.383	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.43	4.58	-44	0	6	-1	82	294.375	6	↓ MOL2 SDF SMILES Flexibase

62937898

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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)	2.43	6.96	-47.43	1	6	0	83	295.383	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.43	4.42	-44.04	0	6	-1	82	294.375	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 9451
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 = 9451 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=9451&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": "9451"        

    });
</script>

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