ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

35016576

Analogs

35016578
37119051
37119052
35016485
35016487

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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)	4.26	10.08	-35.31	2	2	1	16	293.45	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.26	10.77	-109.91	3	2	2	21	294.458	6	↓ MOL2 SDF SMILES Flexibase

35016578

Analogs

37119051
37119052
35016485
35016487
35016489

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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)	4.26	9.7	-36.96	2	2	1	16	293.45	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.26	10.76	-109.96	3	2	2	21	294.458	6	↓ MOL2 SDF SMILES Flexibase

35016720

Analogs

35016721

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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)	1.99	6.41	-57.02	2	4	1	46	295.378	4	↓ MOL2 SDF SMILES Flexibase

35016721

Analogs

35016720

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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)	1.99	6.41	-57.86	2	4	1	46	295.378	4	↓ MOL2 SDF SMILES Flexibase

35016748

Analogs

35016750
37249275
37249277
20189378
20189381

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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)	3.00	7.2	-38.37	2	3	1	26	281.395	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.00	8.13	-114	3	3	2	30	282.403	5	↓ MOL2 SDF SMILES Flexibase

35016750

Analogs

37249275
37249277
35016748
20189378
20189381

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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)	3.00	7.19	-37.6	2	3	1	26	281.395	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.00	8.13	-113.97	3	3	2	30	282.403	5	↓ MOL2 SDF SMILES Flexibase

35368220

Analogs

36192025

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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)	3.15	8.67	-36.71	2	5	1	62	312.821	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.15	7.68	-45.05	2	5	1	66	312.821	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.15	9.87	-113.48	3	5	2	67	313.829	5	↓ MOL2 SDF SMILES Flexibase

35368221

Analogs

36192025

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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)	3.36	8.89	-38.72	2	5	1	62	312.821	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.36	7.87	-45.17	2	5	1	66	312.821	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.36	10.09	-115.34	3	5	2	67	313.829	6	↓ MOL2 SDF SMILES Flexibase

35368277

Analogs

36192025

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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)	2.48	7.48	-38.88	2	5	1	62	284.767	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	6.3	-45.18	2	5	1	66	284.767	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.48	8.69	-112.91	3	5	2	67	285.775	4	↓ MOL2 SDF SMILES Flexibase

35625375

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)	4.03	10.13	-32.8	2	2	1	16	330.323	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.03	8.61	-39.43	2	2	1	20	330.323	5	↓ MOL2 SDF SMILES Flexibase

35625377

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)	4.03	10.19	-33.33	2	2	1	16	330.323	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.03	8.76	-39.48	2	2	1	20	330.323	5	↓ MOL2 SDF SMILES Flexibase

35625379

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)	4.24	10.58	-35.16	2	2	1	16	330.323	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.24	8.8	-39.41	2	2	1	20	330.323	6	↓ MOL2 SDF SMILES Flexibase

35625381

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)	4.24	10.22	-34.87	2	2	1	16	330.323	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.24	8.95	-39.52	2	2	1	20	330.323	6	↓ MOL2 SDF SMILES Flexibase

35625576

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)	3.36	8.95	-35.08	2	2	1	16	302.269	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.36	7.24	-39.43	2	2	1	20	302.269	4	↓ MOL2 SDF SMILES Flexibase

35625578

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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)	3.36	9.01	-35.57	2	2	1	16	302.269	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.36	7.39	-39.5	2	2	1	20	302.269	4	↓ MOL2 SDF SMILES Flexibase

35628873

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)	4.21	5.24	-34.28	4	3	1	49	291.459	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.21	6.09	-102.92	5	3	2	53	292.467	3	↓ MOL2 SDF SMILES Flexibase

35628874

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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)	4.21	4.95	-34.61	4	3	1	49	291.459	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.21	6.12	-105.47	5	3	2	53	292.467	3	↓ MOL2 SDF SMILES Flexibase

35628921

Analogs

37786552
37786553

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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)	3.51	6.37	-33.18	3	3	1	37	277.432	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.51	7.24	-104.5	4	3	2	41	278.44	4	↓ MOL2 SDF SMILES Flexibase

35628922

Analogs

37786552
37786553

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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)	3.51	6.12	-33.56	3	3	1	37	277.432	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.51	7.27	-106.91	4	3	2	41	278.44	4	↓ MOL2 SDF SMILES Flexibase

35628923

Analogs

37786552
37786553

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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)	3.72	6.73	-35.23	3	3	1	37	277.432	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.72	7.53	-106.77	4	3	2	41	278.44	5	↓ MOL2 SDF SMILES Flexibase

35628924

Analogs

37786552
37786553

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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)	3.72	6.5	-36.02	3	3	1	37	277.432	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.72	7.46	-108.72	4	3	2	41	278.44	5	↓ MOL2 SDF SMILES Flexibase

35629057

Analogs

37786552
37786553

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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)	2.84	5.19	-35.47	3	3	1	37	249.378	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.84	6.06	-104.23	4	3	2	41	250.386	3	↓ MOL2 SDF SMILES Flexibase

35629058

Analogs

37786552
37786553

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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)	2.84	4.95	-35.99	3	3	1	37	249.378	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.84	6.09	-106.66	4	3	2	41	250.386	3	↓ MOL2 SDF SMILES Flexibase

20121873

Analogs

37786358
37786359

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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)	3.15	7.7	-36.19	2	2	1	16	253.797	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.15	6.42	-42.97	2	2	1	20	253.797	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.15	8.84	-110.67	3	2	2	21	254.805	3	↓ MOL2 SDF SMILES Flexibase

20121874

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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)	3.15	7.56	-35.07	2	2	1	16	253.797	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.15	6.33	-42.61	2	2	1	20	253.797	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.15	8.75	-109.29	3	2	2	21	254.805	3	↓ MOL2 SDF SMILES Flexibase

20121875

Analogs

37786358
37786359

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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)	3.83	8.75	-32.09	2	2	1	16	281.851	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.83	7.56	-41.06	2	2	1	20	281.851	4	↓ MOL2 SDF SMILES Flexibase

20121876

Analogs

37786358
37786359

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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)	3.83	8.86	-33.59	2	2	1	16	281.851	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.83	7.61	-41	2	2	1	20	281.851	4	↓ MOL2 SDF SMILES Flexibase

20121877

Analogs

37786358
37786359

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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)	3.53	8.37	-34.9	2	2	1	16	267.824	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.53	7	-42.53	2	2	1	20	267.824	4	↓ MOL2 SDF SMILES Flexibase

20121878

Analogs

37786358
37786359

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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)	3.53	8.34	-34.27	2	2	1	16	267.824	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.53	7.09	-42.81	2	2	1	20	267.824	4	↓ MOL2 SDF SMILES Flexibase

20122785

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)	1.56	5.5	-39.89	2	4	1	35	265.377	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.56	4.41	-47.62	2	4	1	38	265.377	5	↓ MOL2 SDF SMILES Flexibase

20122786

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)	1.94	6.16	-38.86	2	4	1	35	279.404	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.94	5.08	-47.5	2	4	1	38	279.404	6	↓ MOL2 SDF SMILES Flexibase

20123988

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)	3.11	7.75	-35.2	2	2	1	16	253.797	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.11	6.38	-39.42	2	2	1	20	253.797	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.11	8.8	-106.2	3	2	2	21	254.805	3	↓ MOL2 SDF SMILES Flexibase

20123989

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)	3.11	7.47	-35.28	2	2	1	16	253.797	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.11	6.23	-38.66	2	2	1	20	253.797	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.11	8.65	-105.47	3	2	2	21	254.805	3	↓ MOL2 SDF SMILES Flexibase

20123990

Analogs

37786383
37786384

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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)	3.48	8.43	-33.61	2	2	1	16	267.824	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.48	6.9	-38.52	2	2	1	20	267.824	4	↓ MOL2 SDF SMILES Flexibase

20123991

Analogs

37786383
37786384

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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)	3.48	8.31	-33.13	2	2	1	16	267.824	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.48	7.04	-39.25	2	2	1	20	267.824	4	↓ MOL2 SDF SMILES Flexibase

20124168

Analogs

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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)	3.13	7.69	-35.49	2	2	1	16	253.797	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.13	6.42	-40.2	2	2	1	20	253.797	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.13	8.84	-107.24	3	2	2	21	254.805	3	↓ MOL2 SDF SMILES Flexibase

20124169

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)	3.13	7.55	-34.96	2	2	1	16	253.797	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.13	6.32	-42.27	2	2	1	20	253.797	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.13	8.74	-108.57	3	2	2	21	254.805	3	↓ MOL2 SDF SMILES Flexibase

20124170

Analogs

37786260
37786261

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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)	3.80	8.74	-31.77	2	2	1	16	281.851	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.80	7.55	-40.46	2	2	1	20	281.851	4	↓ MOL2 SDF SMILES Flexibase

20124171

Analogs

37786260
37786261

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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)	3.80	8.85	-33.12	2	2	1	16	281.851	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.80	7.6	-40.42	2	2	1	20	281.851	4	↓ MOL2 SDF SMILES Flexibase

20124172

Analogs

37786260
37786261

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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)	3.50	8.36	-34.45	2	2	1	16	267.824	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.51	6.99	-42.14	2	2	1	20	267.824	4	↓ MOL2 SDF SMILES Flexibase

20124173

Analogs

37786260
37786261

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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)	3.50	8.35	-33.76	2	2	1	16	267.824	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.51	7.15	-39.51	2	2	1	20	267.824	4	↓ MOL2 SDF SMILES Flexibase

20126038

Analogs

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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)	3.76	8.15	-37.68	2	2	1	16	288.242	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.76	6.87	-46.98	2	2	1	20	288.242	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.76	9.29	-115.38	3	2	2	21	289.25	3	↓ MOL2 SDF SMILES Flexibase

20126039

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)	3.76	8.15	-37.13	2	2	1	16	288.242	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.76	6.87	-46.93	2	2	1	20	288.242	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.76	9.29	-115.32	3	2	2	21	289.25	3	↓ MOL2 SDF SMILES Flexibase

20126114

Analogs

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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)	2.88	7.77	-34.81	2	2	1	16	233.379	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.88	8.89	-106.72	3	2	2	21	234.387	3	↓ MOL2 SDF SMILES Flexibase

20126115

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)	2.88	7.58	-33.48	2	2	1	16	233.379	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.88	8.74	-105.4	3	2	2	21	234.387	3	↓ MOL2 SDF SMILES Flexibase

20126116

Analogs

37786272
37786273

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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)	3.55	8.76	-30.99	2	2	1	16	261.433	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.55	9.73	-105.99	3	2	2	21	262.441	4	↓ MOL2 SDF SMILES Flexibase

20126117

Analogs

37786272
37786273

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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)	3.55	8.95	-32.52	2	2	1	16	261.433	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.55	9.88	-107.44	3	2	2	21	262.441	4	↓ MOL2 SDF SMILES Flexibase

20126118

Analogs

37786272
37786273

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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)	3.25	8.54	-33.92	2	2	1	16	247.406	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.25	6.98	-38.56	2	2	1	20	247.406	4	↓ MOL2 SDF SMILES Flexibase

20126119

Analogs

37786272
37786273

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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)	3.25	8.35	-33.45	2	2	1	16	247.406	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.25	7.11	-38.74	2	2	1	20	247.406	4	↓ MOL2 SDF SMILES Flexibase

20128566

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)	1.67	9.25	-84.76	3	3	2	21	263.429	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.67	5.07	-38.29	2	3	1	23	262.421	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.67	6.29	-34.48	2	3	1	20	262.421	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 14724
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 = 14724 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=14724&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": "14724"        

    });
</script>

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