ZINC 12

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)	2.92	6.86	-35.91	2	3	1	26	311.496	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.92	4.44	-5.44	1	3	0	24	310.488	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.92	5.81	-42.17	2	3	1	29	311.496	9	↓ MOL2 SDF SMILES Flexibase

2801106

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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	-4.07	-11.64	3	4	0	72	300.792	3	↓ MOL2 SDF SMILES Flexibase

69050211

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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)	2.69	5.74	-47.31	3	1	1	28	222.358	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.69	5.34	-4.46	2	1	0	26	221.35	3	↓ MOL2 SDF SMILES Flexibase

69050364

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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)	2.96	6.51	-47.39	3	1	1	28	236.385	4	↓ MOL2 SDF SMILES Flexibase

69054790

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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)	2.38	7.91	-47.61	0	4	-1	62	266.323	5	↓ MOL2 SDF SMILES Flexibase

63099588

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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)	4.10	8.23	-47.88	2	1	1	17	292.371	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.10	6.87	-4.73	1	1	0	12	291.363	6	↓ MOL2 SDF SMILES Flexibase

69767753

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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)	3.33	8.37	-44.22	2	1	1	17	248.396	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.33	7.01	-4.78	1	1	0	12	247.388	5	↓ MOL2 SDF SMILES Flexibase

70089741

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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)	3.22	6.31	-10.82	2	3	0	52	267.375	4	↓ MOL2 SDF SMILES Flexibase

70089771

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Popular Name: isopropyl isopropyl

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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)	3.59	6.98	-10.7	2	3	0	52	281.402	4	↓ MOL2 SDF SMILES Flexibase

41203426

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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)	3.27	6.41	-10.65	2	3	0	52	267.375	4	↓ MOL2 SDF SMILES Flexibase

70118303

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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)	3.87	7.24	-5.08	1	1	0	12	261.415	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.87	8.49	-36.58	2	1	1	17	262.423	4	↓ MOL2 SDF SMILES Flexibase

37180242

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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)	2.68	3.64	-6.16	1	1	0	20	196.296	2	↓ MOL2 SDF SMILES Flexibase

37184030

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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)	2.53	4.37	-45.5	3	1	1	28	196.32	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	3.96	-4.27	2	1	0	26	195.312	2	↓ MOL2 SDF SMILES Flexibase

37184129

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45693120
45693123

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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)	2.93	7.01	-36.45	2	2	1	16	267.443	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.93	4.54	-3.92	1	2	0	15	266.435	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.93	8.38	-115.95	3	2	2	21	268.451	6	↓ MOL2 SDF SMILES Flexibase

37184914

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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)	3.06	6.21	-5.27	1	1	0	12	233.361	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.06	7.59	-42.24	2	1	1	17	234.369	4	↓ MOL2 SDF SMILES Flexibase

37185047

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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)	3.55	7.65	-39.88	2	1	1	17	236.385	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.55	6.27	-3.63	1	1	0	12	235.377	5	↓ MOL2 SDF SMILES Flexibase

37186218

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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)	4.59	8.53	-35.99	2	1	1	17	266.455	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.59	7.31	-3.28	1	1	0	12	265.447	5	↓ MOL2 SDF SMILES Flexibase

37186785

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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)	4.03	8.54	-39.8	2	1	1	17	252.428	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.03	7.32	-3.29	1	1	0	12	251.42	5	↓ MOL2 SDF SMILES Flexibase

37187526

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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)	2.77	5.93	-8.72	1	3	0	38	267.375	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.77	7.29	-46.82	2	3	1	43	268.383	6	↓ MOL2 SDF SMILES Flexibase

37197999

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44657940

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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)	4.34	8.63	-40.71	2	1	1	17	252.428	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.34	7.27	-3.46	1	1	0	12	251.42	6	↓ MOL2 SDF SMILES Flexibase

37236560

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44657940

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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)	2.54	4.51	-43.49	3	2	1	37	254.4	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.54	3.16	-5.88	2	2	0	32	253.392	6	↓ MOL2 SDF SMILES Flexibase

37238847

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43431159
43431161

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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	5.25	-37.27	3	2	1	37	268.427	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.14	3.84	-5.95	2	2	0	32	267.419	6	↓ MOL2 SDF SMILES Flexibase

37238849

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43431159
43431161

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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	5.24	-37.15	3	2	1	37	268.427	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.14	3.84	-5.02	2	2	0	32	267.419	6	↓ MOL2 SDF SMILES Flexibase

37239086

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44691659
44691661

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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)	3.08	4.85	-38.21	3	2	1	37	268.427	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.08	3.6	-4.87	2	2	0	32	267.419	5	↓ MOL2 SDF SMILES Flexibase

37239318

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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)	3.46	8.03	-45.94	2	2	1	26	280.438	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.46	6.67	-5.82	1	2	0	21	279.43	8	↓ MOL2 SDF SMILES Flexibase

37240081

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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)	2.16	4.09	-41.54	3	3	1	46	284.426	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.16	2.67	-7.78	2	3	0	41	283.418	8	↓ MOL2 SDF SMILES Flexibase

37241694

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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)	2.06	3.24	-57.03	3	4	1	63	317.481	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.06	1.87	-13.87	2	4	0	58	316.473	7	↓ MOL2 SDF SMILES Flexibase

37249889

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43431159
43431161

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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)	4.36	8.8	-37.93	2	1	1	17	266.455	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.36	7.69	-3.25	1	1	0	12	265.447	5	↓ MOL2 SDF SMILES Flexibase

37249891

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43431159
43431161

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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)	4.36	8.92	-37.3	2	1	1	17	266.455	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.36	7.72	-3.39	1	1	0	12	265.447	5	↓ MOL2 SDF SMILES Flexibase

37250644

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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	3.83	-39.16	3	2	1	37	240.373	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.27	2.41	-6	2	2	0	32	239.365	5	↓ MOL2 SDF SMILES Flexibase

37251079

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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)	1.24	7.19	-37.27	2	3	0	57	253.348	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.24	5.85	-45.52	1	3	-1	52	252.34	5	↓ MOL2 SDF SMILES Flexibase

37252246

Analogs

45688486

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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)	2.73	7.85	-47.33	2	3	1	43	282.41	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	6.48	-7.13	1	3	0	38	281.402	7	↓ MOL2 SDF SMILES Flexibase

37252586

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45688486

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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)	2.42	7.76	-49.98	2	3	0	57	267.375	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.42	6.4	-44.43	1	3	-1	52	266.367	6	↓ MOL2 SDF SMILES Flexibase

49357804

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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)	1.02	7.67	-36.05	2	3	0	57	267.375	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.02	6.46	-45.62	1	3	-1	52	266.367	5	↓ MOL2 SDF SMILES Flexibase

49357808

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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)	1.02	7.72	-35.89	2	3	0	57	267.375	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.02	6.56	-48.28	1	3	-1	52	266.367	5	↓ MOL2 SDF SMILES Flexibase

37283326

Analogs

43434113
43434115

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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)	4.41	8.8	-5.85	1	3	0	38	323.483	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.41	9.78	-39.52	2	3	1	43	324.491	8	↓ MOL2 SDF SMILES Flexibase

37283327

Analogs

43434113
43434115

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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)	4.41	8.69	-8.41	1	3	0	38	323.483	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.41	9.8	-42.57	2	3	1	43	324.491	8	↓ MOL2 SDF SMILES Flexibase

49370960

Analogs

Draw Identity 99% 90% 80% 70%

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)	3.47	7.58	-8.76	1	3	0	38	295.429	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.47	8.74	-42.24	2	3	1	43	296.437	7	↓ MOL2 SDF SMILES Flexibase

49370962

Analogs

Draw Identity 99% 90% 80% 70%

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)	3.47	7.47	-7.28	1	3	0	38	295.429	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.47	8.75	-42.27	2	3	1	43	296.437	7	↓ MOL2 SDF SMILES Flexibase

37303258

Analogs

43431159
43431161
44691659
44691661

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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)	3.10	6.54	-7.46	1	3	0	38	281.402	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.10	7.82	-42.52	2	3	1	43	282.41	6	↓ MOL2 SDF SMILES Flexibase

37304510

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)	3.57	6.93	-7.06	1	3	0	38	295.429	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.57	8.15	-41.73	2	3	1	43	296.437	6	↓ MOL2 SDF SMILES Flexibase

37313246

Analogs

43431159
43431161

Draw Identity 99% 90% 80% 70%

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)	4.38	8.94	-5.98	1	3	0	38	323.483	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.38	9.9	-40.43	2	3	1	43	324.491	8	↓ MOL2 SDF SMILES Flexibase

37313247

Analogs

43431159
43431161

Draw Identity 99% 90% 80% 70%

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)	4.38	8.66	-6	1	3	0	38	323.483	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.38	9.8	-41.05	2	3	1	43	324.491	8	↓ MOL2 SDF SMILES Flexibase

37313248

Analogs

43431159
43431161

Draw Identity 99% 90% 80% 70%

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)	4.38	8.86	-8.87	1	3	0	38	323.483	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.38	9.73	-41.52	2	3	1	43	324.491	8	↓ MOL2 SDF SMILES Flexibase

37313249

Analogs

43431159
43431161

Draw Identity 99% 90% 80% 70%

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)	4.38	8.97	-8.75	1	3	0	38	323.483	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.38	9.76	-40.27	2	3	1	43	324.491	8	↓ MOL2 SDF SMILES Flexibase

37315810

Analogs

37782669
37782670

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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)	3.34	8.85	-42.82	2	3	1	37	323.507	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.34	7.68	-11.32	1	3	0	32	322.499	7	↓ MOL2 SDF SMILES Flexibase

37315811

Analogs

37782669
37782670

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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)	3.34	8.96	-42.48	2	3	1	37	323.507	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.34	7.72	-10.02	1	3	0	32	322.499	7	↓ MOL2 SDF SMILES Flexibase

37320835

Analogs

Draw Identity 99% 90% 80% 70%

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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)	3.65	7.42	-39.87	3	3	1	46	323.507	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.65	6.5	-9.77	2	3	0	41	322.499	7	↓ MOL2 SDF SMILES Flexibase

37320836

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)	3.65	7.61	-43.82	3	3	1	46	323.507	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.65	6.05	-11.25	2	3	0	41	322.499	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 25743
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 = 25743 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=25743&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": "25743"        

    });
</script>

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