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ZINC Item

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52812691

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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)	1.61	4.52	-7.72	1	7	0	83	280.328	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.61	6.85	-48.32	2	7	1	84	281.336	5	↓ MOL2 SDF SMILES Flexibase

52812692

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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)	1.61	4.48	-7.57	1	7	0	83	280.328	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.61	6.81	-48.37	2	7	1	84	281.336	5	↓ MOL2 SDF SMILES Flexibase

52813151

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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	2.05	-26.63	4	5	1	65	251.354	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.13	1.7	-5.59	3	5	0	63	250.346	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.13	4.37	-90.75	5	5	2	66	252.362	4	↓ MOL2 SDF SMILES Flexibase

52813152

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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	2	-26.68	4	5	1	65	251.354	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.13	4.35	-90.56	5	5	2	66	252.362	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.13	1.66	-5.43	3	5	0	63	250.346	4	↓ MOL2 SDF SMILES Flexibase

52927690

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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	2.86	-7.58	1	6	0	64	265.313	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.56	5.12	-36.85	2	6	1	65	266.321	6	↓ MOL2 SDF SMILES Flexibase

19994748

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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)	1.62	2.18	-5.05	1	4	0	37	241.722	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.62	4.51	-45.01	2	4	1	39	242.73	4	↓ MOL2 SDF SMILES Flexibase

37067039

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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)	1.79	1.69	-5.42	3	6	0	73	294.399	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.79	3.96	-42.64	4	6	1	74	295.407	6	↓ MOL2 SDF SMILES Flexibase

37067040

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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)	1.73	0.58	-6.1	3	6	0	73	294.399	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.73	2.84	-42.69	4	6	1	74	295.407	7	↓ MOL2 SDF SMILES Flexibase

37067042

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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)	1.48	-0.11	-6.28	3	6	0	73	280.372	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.48	2.16	-43.01	4	6	1	74	281.38	7	↓ MOL2 SDF SMILES Flexibase

37067043

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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)	1.34	0	-6.15	3	6	0	73	280.372	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.34	2.27	-42.85	4	6	1	74	281.38	6	↓ MOL2 SDF SMILES Flexibase

37067044

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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)	0.98	-0.91	-6.36	3	6	0	73	266.345	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.98	1.36	-43.17	4	6	1	74	267.353	6	↓ MOL2 SDF SMILES Flexibase

37067045

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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	-1.86	-6.49	3	6	0	73	252.318	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.61	0.4	-43.29	4	6	1	74	253.326	5	↓ MOL2 SDF SMILES Flexibase

54700534

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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	2.06	-5.68	1	4	0	37	225.267	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.89	4.33	-37.89	2	4	1	39	226.275	4	↓ MOL2 SDF SMILES Flexibase

54700797

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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)	1.22	3.19	-5.11	1	4	0	37	239.294	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.22	5.5	-35.68	2	4	1	39	240.302	4	↓ MOL2 SDF SMILES Flexibase

54700798

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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)	1.22	3.12	-5	1	4	0	37	239.294	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.22	5.45	-35.71	2	4	1	39	240.302	4	↓ MOL2 SDF SMILES Flexibase

26147508

Analogs

26147515
26147528
39956574
39956575
39956576

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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)	1.41	4.62	-8.48	1	7	0	83	280.328	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.41	6.63	-43.62	2	7	1	84	281.336	5	↓ MOL2 SDF SMILES Flexibase

26147515

Analogs

26147528
39956574
39956575
39956576
39956577

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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)	1.41	4.33	-8.74	1	7	0	83	280.328	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.41	6.67	-44.69	2	7	1	84	281.336	5	↓ MOL2 SDF SMILES Flexibase

26147528

Analogs

39956574
39956575
39956576
39956577
39956579

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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)	1.41	4.13	-8.92	1	7	0	83	280.328	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.41	6.19	-44.25	2	7	1	84	281.336	5	↓ MOL2 SDF SMILES Flexibase

26148040

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26148049
26148063

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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	4.11	-8.63	1	7	0	83	280.328	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	6.11	-54.95	2	7	1	84	281.336	5	↓ MOL2 SDF SMILES Flexibase

26148049

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26148063
26148040

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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	3.63	-9	1	7	0	83	280.328	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	6.01	-56.18	2	7	1	84	281.336	5	↓ MOL2 SDF SMILES Flexibase

26148063

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26148040
26148049

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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	4.12	-8.64	1	7	0	83	280.328	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	6.11	-54.86	2	7	1	84	281.336	5	↓ MOL2 SDF SMILES Flexibase

60023678

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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)	1.36	4.8	-26.59	1	6	1	50	307.418	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.36	5.39	-14.39	0	6	0	49	306.41	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.36	7.83	-96.36	2	6	2	51	308.426	4	↓ MOL2 SDF SMILES Flexibase

60023706

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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)	1.61	3.39	-27.29	2	4	1	39	236.339	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.61	5.65	-89.8	3	4	2	40	237.347	4	↓ MOL2 SDF SMILES Flexibase

69466007

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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)	2.25	3.14	-6.12	1	4	0	37	300.2	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	5.42	-40.95	2	4	1	39	301.208	4	↓ MOL2 SDF SMILES Flexibase

69466009

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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)	2.25	3.1	-5.99	1	4	0	37	300.2	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	5.44	-40.89	2	4	1	39	301.208	4	↓ MOL2 SDF SMILES Flexibase

69896110

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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)	2.00	4.92	-8.3	1	7	0	83	294.355	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	7.18	-49.22	2	7	1	84	295.363	5	↓ MOL2 SDF SMILES Flexibase

69896112

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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)	2.00	5.2	-8.08	1	7	0	83	294.355	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	7.16	-48.61	2	7	1	84	295.363	5	↓ MOL2 SDF SMILES Flexibase

69896114

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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)	2.00	5.2	-8.07	1	7	0	83	294.355	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	7.15	-48.6	2	7	1	84	295.363	5	↓ MOL2 SDF SMILES Flexibase

48935422

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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)	0.58	3.07	-7.5	1	8	0	107	277.284	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.58	5.34	-48.35	2	8	1	108	278.292	5	↓ MOL2 SDF SMILES Flexibase

37331826

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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)	1.70	3.31	-6.05	1	7	0	83	286.719	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.70	5.57	-40.11	2	7	1	84	287.727	5	↓ MOL2 SDF SMILES Flexibase

49509291

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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)	1.16	3.67	-26.65	2	4	1	39	236.339	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.16	3.23	-5.65	1	4	0	37	235.331	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.16	5.98	-90.76	3	4	2	40	237.347	4	↓ MOL2 SDF SMILES Flexibase

49509292

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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)	1.16	3.65	-26.68	2	4	1	39	236.339	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.16	3.22	-5.55	1	4	0	37	235.331	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.16	5.99	-90.77	3	4	2	40	237.347	4	↓ MOL2 SDF SMILES Flexibase

49509295

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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)	1.95	3.13	-4.74	1	4	0	37	255.749	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	5.41	-40.4	2	4	1	39	256.757	4	↓ MOL2 SDF SMILES Flexibase

49509297

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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)	1.95	3.09	-4.66	1	4	0	37	255.749	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	5.43	-40.35	2	4	1	39	256.757	4	↓ MOL2 SDF SMILES Flexibase

49509299

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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)	1.73	3.65	-4.46	1	4	0	37	255.749	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.73	5.95	-34.99	2	4	1	39	256.757	4	↓ MOL2 SDF SMILES Flexibase

49509301

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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)	1.73	3.59	-4.34	1	4	0	37	255.749	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.73	5.92	-35.06	2	4	1	39	256.757	4	↓ MOL2 SDF SMILES Flexibase

49509307

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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)	1.26	4.92	-6.92	1	6	0	64	293.367	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.26	7.24	-33.03	2	6	1	65	294.375	7	↓ MOL2 SDF SMILES Flexibase

49509309

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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)	1.26	4.84	-6.85	1	6	0	64	293.367	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.26	7.18	-33.03	2	6	1	65	294.375	7	↓ MOL2 SDF SMILES Flexibase

49509311

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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)	1.56	3.73	-27.94	2	4	1	39	236.339	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.56	5.57	-38.08	2	4	1	39	236.339	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.56	6.05	-92.78	3	4	2	40	237.347	4	↓ MOL2 SDF SMILES Flexibase

49509313

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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)	1.56	3.71	-28.03	2	4	1	39	236.339	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.56	3.24	-5.22	1	4	0	37	235.331	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.56	6.05	-92.8	3	4	2	40	237.347	4	↓ MOL2 SDF SMILES Flexibase

42138560

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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)	-0.83	-3	-10.52	5	7	0	107	265.317	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.83	-0.73	-36.8	6	7	1	108	266.325	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 22525
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 = 22525 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=22525&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": "22525"        

    });
</script>

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