ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

20122093

Analogs

45650601
45650603

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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)	1.39	3.14	-37.65	2	4	1	36	252.382	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.39	4.05	-36	2	4	1	33	252.382	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.39	5.06	-111.91	3	4	2	37	253.39	5	↓ MOL2 SDF SMILES Flexibase

20122094

Analogs

45650601
45650603

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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)	1.39	3.05	-38.13	2	4	1	36	252.382	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.39	4.46	-35.42	2	4	1	33	252.382	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.39	5.43	-103.23	3	4	2	37	253.39	5	↓ MOL2 SDF SMILES Flexibase

20122099

Analogs

45650601
45650603

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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)	2.06	4.51	-37.59	2	4	1	36	280.436	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.06	5.03	-34.25	2	4	1	33	280.436	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.06	6.72	-103.33	3	4	2	37	281.444	6	↓ MOL2 SDF SMILES Flexibase

20122100

Analogs

45650601
45650603

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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)	2.06	4.42	-38.06	2	4	1	36	280.436	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.06	5.44	-33.64	2	4	1	33	280.436	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.06	6.69	-103.34	3	4	2	37	281.444	6	↓ MOL2 SDF SMILES Flexibase

20122101

Analogs

45650601
45650603

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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)	1.76	3.95	-37.68	2	4	1	36	266.409	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.76	4.64	-35	2	4	1	33	266.409	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.76	6.19	-103.38	3	4	2	37	267.417	6	↓ MOL2 SDF SMILES Flexibase

20122102

Analogs

45650601
45650603

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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)	1.76	3.86	-38.05	2	4	1	36	266.409	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.76	5.05	-34.38	2	4	1	33	266.409	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.76	6.16	-103.45	3	4	2	37	267.417	6	↓ MOL2 SDF SMILES Flexibase

20122107

Analogs

45650601
45650603

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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	4.71	-37.66	2	4	1	36	280.436	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.27	5.36	-35.8	2	4	1	33	280.436	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.27	6.93	-105.19	3	4	2	37	281.444	7	↓ MOL2 SDF SMILES Flexibase

20122108

Analogs

45650601
45650603

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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	4.68	-38.03	2	4	1	36	280.436	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.27	5.78	-35.17	2	4	1	33	280.436	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.27	6.91	-105.21	3	4	2	37	281.444	7	↓ MOL2 SDF SMILES Flexibase

36878988

Analogs

37862884
37862885

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Popular Name: tert-butyl tert-butyl

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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)	2.61	7.23	-50.53	2	5	1	59	295.403	6	↓ MOL2 SDF SMILES Flexibase

62769731

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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	7.02	-94.58	4	3	2	46	266.429	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.28	6.05	-33.99	3	3	1	42	265.421	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.28	5.96	-31.97	3	3	1	42	265.421	4	↓ MOL2 SDF SMILES Flexibase

62769732

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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	6.95	-96.41	4	3	2	46	266.429	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.28	6.04	-32.4	3	3	1	42	265.421	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.28	6	-35.64	3	3	1	42	265.421	4	↓ MOL2 SDF SMILES Flexibase

62769815

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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)	1.66	4.48	-45.93	2	5	1	67	301.432	6	↓ MOL2 SDF SMILES Flexibase

62769816

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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)	1.66	4.42	-47.53	2	5	1	67	301.432	6	↓ MOL2 SDF SMILES Flexibase

62769914

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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)	1.28	3.59	-45.84	2	5	1	67	287.405	5	↓ MOL2 SDF SMILES Flexibase

62769915

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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)	1.28	3.53	-47.36	2	5	1	67	287.405	5	↓ MOL2 SDF SMILES Flexibase

62770464

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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)	1.52	3.18	-40.22	3	5	1	62	280.392	6	↓ MOL2 SDF SMILES Flexibase

62770465

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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)	1.52	3.12	-40.96	3	5	1	62	280.392	6	↓ MOL2 SDF SMILES Flexibase

62771599

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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)	0.64	1.68	-40.15	4	5	1	76	266.365	6	↓ MOL2 SDF SMILES Flexibase

62771600

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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)	0.64	1.63	-40.91	4	5	1	76	266.365	6	↓ MOL2 SDF SMILES Flexibase

62771613

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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	6.14	-48.9	2	5	1	59	281.376	6	↓ MOL2 SDF SMILES Flexibase

62771614

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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	6.08	-51.64	2	5	1	59	281.376	6	↓ MOL2 SDF SMILES Flexibase

62771615

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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	7.36	-47.01	2	4	1	50	293.431	5	↓ MOL2 SDF SMILES Flexibase

62771616

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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	7.28	-47.53	2	4	1	50	293.431	5	↓ MOL2 SDF SMILES Flexibase

62771617

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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)	2.35	7.15	-45.95	2	4	1	50	279.404	5	↓ MOL2 SDF SMILES Flexibase

62771618

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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)	2.35	7.16	-46.55	2	4	1	50	279.404	5	↓ MOL2 SDF SMILES Flexibase

62771621

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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)	2.16	5.28	-45.95	2	5	1	67	315.459	7	↓ MOL2 SDF SMILES Flexibase

62771622

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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)	2.16	5.22	-47.57	2	5	1	67	315.459	7	↓ MOL2 SDF SMILES Flexibase

62771627

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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	9.17	-99.04	3	3	2	34	266.429	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.35	6.94	-34.23	2	3	1	33	265.421	7	↓ MOL2 SDF SMILES Flexibase

62771628

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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	9.11	-100.81	3	3	2	34	266.429	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.35	6.88	-35.91	2	3	1	33	265.421	7	↓ MOL2 SDF SMILES Flexibase

62771849

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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)	3.09	6.26	-34.06	2	3	1	33	265.421	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.09	8.38	-95.58	3	3	2	34	266.429	5	↓ MOL2 SDF SMILES Flexibase

62771850

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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)	3.09	6.19	-35.74	2	3	1	33	265.421	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.09	8.31	-97.38	3	3	2	34	266.429	5	↓ MOL2 SDF SMILES Flexibase

37218155

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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)	1.55	4.4	-40.38	2	4	1	36	276.404	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.55	7.7	-85.52	3	4	2	34	277.412	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.55	5.42	-33.83	2	4	1	33	276.404	6	↓ MOL2 SDF SMILES Flexibase

37218156

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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)	1.55	4.49	-39.81	2	4	1	36	276.404	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.55	7.54	-84.06	3	4	2	34	277.412	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.55	5.27	-37.31	2	4	1	33	276.404	6	↓ MOL2 SDF SMILES Flexibase

37218161

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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)	0.66	1.88	-50.62	4	6	1	79	281.38	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.66	2.94	-41.52	4	6	1	76	281.38	5	↓ MOL2 SDF SMILES Flexibase

37218162

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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)	0.66	2.05	-49.66	4	6	1	79	281.38	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.66	2.76	-45.63	4	6	1	76	281.38	5	↓ MOL2 SDF SMILES Flexibase

37291877

Analogs

37862884
37862885

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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)	2.36	6.75	-44.36	2	5	1	59	281.376	6	↓ MOL2 SDF SMILES Flexibase

37291878

Analogs

37862884
37862885

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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)	2.36	6.68	-46.38	2	5	1	59	281.376	6	↓ MOL2 SDF SMILES Flexibase

37291905

Analogs

37989694
37989695
37989696
37989697
37989714

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.82	5.08	-40.44	2	5	1	53	294.419	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.82	7.26	-103.89	3	5	2	54	295.427	6	↓ MOL2 SDF SMILES Flexibase

37291906

Analogs

37989694
37989695
37989696
37989697
37989714

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.82	5.02	-41.15	2	5	1	53	294.419	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.82	7.2	-104.6	3	5	2	54	295.427	6	↓ MOL2 SDF SMILES Flexibase

37292047

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)	2.07	5.91	-36.63	2	3	1	33	247.362	5	↓ MOL2 SDF SMILES Flexibase

37292048

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)	2.07	5.85	-37.91	2	3	1	33	247.362	5	↓ MOL2 SDF SMILES Flexibase

37292049

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)	3.59	7.38	-34.55	2	3	1	33	277.432	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.59	9.63	-98.75	3	3	2	34	278.44	6	↓ MOL2 SDF SMILES Flexibase

37292050

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)	3.59	7.33	-36.12	2	3	1	33	277.432	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.59	9.58	-100.3	3	3	2	34	278.44	6	↓ MOL2 SDF SMILES Flexibase

37292081

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)	1.19	3.38	-45.83	4	5	1	76	252.338	4	↓ MOL2 SDF SMILES Flexibase

37292082

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)	1.19	3.33	-48.41	4	5	1	76	252.338	4	↓ MOL2 SDF SMILES Flexibase

37292117

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)	2.83	5.94	-38.04	2	3	1	33	291.337	6	↓ MOL2 SDF SMILES Flexibase

37292118

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)	2.83	5.88	-40.1	2	3	1	33	291.337	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 23600
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 = 23600 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=23600&filter.purchasability=annotated

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<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": "23600"        

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</script>

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