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ZINC Item

Suppliers, Protomers, & Similar Substances

35016885

Analogs

37997533
37997534

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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)	3.77	9.68	-34.04	2	2	1	16	275.46	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.77	8.79	-40.42	2	2	1	20	275.46	6	↓ MOL2 SDF SMILES Flexibase

35016887

Analogs

37997535
37997536

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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)	3.74	8.42	-37.46	2	3	1	26	356.328	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.74	7.53	-46.66	2	3	1	29	356.328	7	↓ MOL2 SDF SMILES Flexibase

35016900

Analogs

42298724

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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)	4.15	10.22	-34.7	2	2	1	16	289.487	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.15	9.33	-40.34	2	2	1	20	289.487	6	↓ MOL2 SDF SMILES Flexibase

35368191

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)	3.27	10.38	-114.88	3	5	2	67	313.829	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.27	6.78	-4.6	1	5	0	61	311.813	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.27	9	-37.5	2	5	1	62	312.821	7	↓ MOL2 SDF SMILES Flexibase

35625262

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)	4.15	10.65	-35.48	2	2	1	16	330.323	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.15	9.15	-41.66	2	2	1	20	330.323	7	↓ MOL2 SDF SMILES Flexibase

35625264

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)	4.15	10.43	-35.91	2	2	1	16	330.323	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.15	9.21	-41.41	2	2	1	20	330.323	7	↓ MOL2 SDF SMILES Flexibase

35628599

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)	3.96	7.23	-33.67	3	3	1	37	291.459	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.96	6.13	-39.74	3	3	1	40	291.459	6	↓ MOL2 SDF SMILES Flexibase

35628600

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)	3.96	7.13	-34	3	3	1	37	291.459	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.96	6.15	-41.02	3	3	1	40	291.459	6	↓ MOL2 SDF SMILES Flexibase

35628825

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)	3.63	6.75	-35.45	3	3	1	37	277.432	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.63	5.53	-39.81	3	3	1	40	277.432	6	↓ MOL2 SDF SMILES Flexibase

35628826

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)	3.63	6.65	-35.68	3	3	1	37	277.432	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.63	5.55	-41.02	3	3	1	40	277.432	6	↓ MOL2 SDF SMILES Flexibase

35628891

Analogs

44516312
44516314
44517699
44517700

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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	7.36	-36.26	3	3	1	37	291.459	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.87	6.12	-39.67	3	3	1	40	291.459	6	↓ MOL2 SDF SMILES Flexibase

35628892

Analogs

44516312
44516314
44517699
44517700

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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	7.26	-36.56	3	3	1	37	291.459	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.87	6.15	-41.04	3	3	1	40	291.459	6	↓ MOL2 SDF SMILES Flexibase

20128685

Analogs

37997537
37997538

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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)	3.61	8.51	-33.46	2	2	1	16	330.265	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.61	9.92	-107.67	3	2	2	21	331.273	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.61	7.64	-41.24	2	2	1	20	330.265	6	↓ MOL2 SDF SMILES Flexibase

20128686

Analogs

37997471
37997472

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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)	2.23	4.98	-35.51	3	3	1	37	249.378	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.23	4.89	-66.69	2	3	0	43	248.37	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.23	4.11	-45.4	3	3	1	40	249.378	6	↓ MOL2 SDF SMILES Flexibase

20128687

Analogs

37997475
37997476

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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)	2.81	8.25	-33.71	2	3	1	20	276.448	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.81	7.38	-41.44	2	3	1	23	276.448	7	↓ MOL2 SDF SMILES Flexibase

20128688

Analogs

37997477
37997478

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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	8.46	-34.6	2	2	1	16	312.275	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.51	7.6	-46.53	2	2	1	20	312.275	6	↓ MOL2 SDF SMILES Flexibase

20128689

Analogs

37997481
37997482
37997529
37997530

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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)	2.04	4.97	-37.97	3	4	1	46	279.404	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	5.04	-70.75	2	4	0	52	278.396	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	4.1	-49.54	3	4	1	49	279.404	7	↓ MOL2 SDF SMILES Flexibase

20128690

Analogs

37997485
37997486

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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)	2.87	7.91	-35.49	2	2	1	16	251.369	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.87	7.05	-47.41	2	2	1	20	251.369	6	↓ MOL2 SDF SMILES Flexibase

20128691

Analogs

37997487
37997488

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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)	3.49	8.46	-34.41	2	2	1	16	312.275	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.49	9.88	-112.01	3	2	2	21	313.283	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.49	7.6	-44.76	2	2	1	20	312.275	6	↓ MOL2 SDF SMILES Flexibase

20128692

Analogs

37997481
37997482
37997529
37997530

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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	7.03	-38.48	2	4	1	35	293.431	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.35	6.21	-49	2	4	1	38	293.431	8	↓ MOL2 SDF SMILES Flexibase

20128693

Analogs

37997489
37997490

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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)	2.76	7.14	-35.25	2	3	1	26	263.405	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.76	6.3	-44.65	2	3	1	29	263.405	7	↓ MOL2 SDF SMILES Flexibase

20128694

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)	2.75	6.47	-34.91	2	4	1	35	293.431	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.75	5.71	-40.28	2	4	1	38	293.431	8	↓ MOL2 SDF SMILES Flexibase

20128695

Analogs

37997491
37997492
37997523
37997524

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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	7.93	-35.97	2	2	1	16	269.359	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.96	9.39	-110.54	3	2	2	21	270.367	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.96	7.11	-44.18	2	2	1	20	269.359	6	↓ MOL2 SDF SMILES Flexibase

20128696

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)	3.32	7.42	-36.81	2	3	1	26	299.385	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.32	6.56	-46.64	2	3	1	29	299.385	8	↓ MOL2 SDF SMILES Flexibase

20128697

Analogs

37997495
37997496

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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)	2.74	7.14	-34.9	2	3	1	26	263.405	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.74	6.31	-42.82	2	3	1	29	263.405	7	↓ MOL2 SDF SMILES Flexibase

20128698

Analogs

37997497
37997498

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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	8.11	-32.97	2	3	1	26	277.432	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.09	7.33	-36.98	2	3	1	29	277.432	8	↓ MOL2 SDF SMILES Flexibase

20128699

Analogs

37997500
37997501

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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	8.06	-35.07	2	3	1	26	277.432	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.14	7.22	-44.61	2	3	1	29	277.432	8	↓ MOL2 SDF SMILES Flexibase

20128700

Analogs

37997504
37997505
37997525
37997526

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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	7.91	-35.22	2	2	1	16	251.369	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.84	7.06	-45.73	2	2	1	20	251.369	6	↓ MOL2 SDF SMILES Flexibase

20128701

Analogs

37997508
37997509

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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)	2.71	7.17	-33.24	2	3	1	26	263.405	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.71	6.41	-37.35	2	3	1	29	263.405	7	↓ MOL2 SDF SMILES Flexibase

20128702

Analogs

37997513
37997514

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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	8.45	-33.81	2	2	1	16	247.406	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.11	7.64	-41.32	2	2	1	20	247.406	6	↓ MOL2 SDF SMILES Flexibase

20128703

Analogs

37997515
37997516

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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	8.51	-33.19	2	2	1	16	247.406	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.15	7.65	-41.37	2	2	1	20	247.406	6	↓ MOL2 SDF SMILES Flexibase

20128704

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)	2.42	5.89	-37.88	3	4	1	46	293.431	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.42	5.03	-49.69	3	4	1	49	293.431	8	↓ MOL2 SDF SMILES Flexibase

20128705

Analogs

37997519
37997520

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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	8.5	-33.27	2	2	1	16	247.406	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.13	7.65	-41.53	2	2	1	20	247.406	6	↓ MOL2 SDF SMILES Flexibase

20128706

Analogs

37997491
37997492
37997502
37997503
37997523

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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)	2.94	7.91	-33.46	2	2	1	16	269.359	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.94	5.63	-3.79	1	2	0	15	268.351	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	9.33	-100.76	3	2	2	21	270.367	6	↓ MOL2 SDF SMILES Flexibase

20128707

Analogs

37997525
37997526

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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	7.96	-38.21	2	2	1	16	269.359	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.96	9.38	-120.86	3	2	2	21	270.367	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.96	7.1	-52.38	2	2	1	20	269.359	6	↓ MOL2 SDF SMILES Flexibase

20128708

Analogs

37997481
37997482
37997529
37997530

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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)	2.04	4.98	-37.6	3	4	1	46	279.404	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	5.05	-62.56	2	4	0	52	278.396	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	4.1	-51.03	3	4	1	49	279.404	7	↓ MOL2 SDF SMILES Flexibase

20128729

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)	1.92	6.74	-39.76	3	4	1	46	290.431	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	5.89	-49.65	3	4	1	49	290.431	7	↓ MOL2 SDF SMILES Flexibase

20128735

Analogs

37997571
37997572

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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)	1.74	2.91	-38.09	4	4	1	57	265.377	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.74	2.93	-74.26	3	4	0	63	264.369	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.74	2.14	-49.86	4	4	1	60	265.377	6	↓ MOL2 SDF SMILES Flexibase

20128744

Analogs

37997644
37997645

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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)	2.44	8.23	-38.8	2	3	1	40	258.389	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	9.65	-119.77	3	3	2	45	259.397	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	7.37	-51.9	2	3	1	44	258.389	6	↓ MOL2 SDF SMILES Flexibase

20128746

Analogs

37786355

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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)	2.64	5.09	-35.21	3	3	1	37	249.378	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.65	4.99	-33.81	2	3	0	43	248.37	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.65	4.48	-47.73	3	3	1	40	249.378	6	↓ MOL2 SDF SMILES Flexibase

20128747

Analogs

37786235

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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)	2.14	2.17	-35.92	4	4	1	57	265.377	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.14	2.11	-35.49	3	4	0	63	264.369	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.14	1.33	-43.19	4	4	1	60	265.377	6	↓ MOL2 SDF SMILES Flexibase

20128748

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)	4.07	9.34	-35.2	2	2	1	16	326.302	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.07	8.38	-44.98	2	2	1	20	326.302	6	↓ MOL2 SDF SMILES Flexibase

20128749

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)	4.07	9.33	-34.24	2	2	1	16	326.302	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.07	8.37	-44.87	2	2	1	20	326.302	6	↓ MOL2 SDF SMILES Flexibase

20128750

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)	3.26	8.71	-33.8	2	2	1	16	247.406	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.26	7.75	-40.29	2	2	1	20	247.406	6	↓ MOL2 SDF SMILES Flexibase

20128751

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)	3.26	8.7	-33.01	2	2	1	16	247.406	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.26	7.74	-40.24	2	2	1	20	247.406	6	↓ MOL2 SDF SMILES Flexibase

20128752

Analogs

37984607
37984608
37984609
37984610

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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)	4.05	9.33	-35.09	2	2	1	16	326.302	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.05	8.38	-42.07	2	2	1	20	326.302	6	↓ MOL2 SDF SMILES Flexibase

20128753

Analogs

37984607
37984608
37984609
37984610

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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)	4.05	9.32	-34.11	2	2	1	16	326.302	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.05	8.36	-44.38	2	2	1	20	326.302	6	↓ MOL2 SDF SMILES Flexibase

20128754

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)	2.79	5.86	-36.13	3	3	1	37	263.405	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.79	4.89	-43.7	3	3	1	40	263.405	6	↓ MOL2 SDF SMILES Flexibase

20128755

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)	2.79	5.85	-35.57	3	3	1	37	263.405	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.79	4.88	-43.57	3	3	1	40	263.405	6	↓ MOL2 SDF SMILES Flexibase

20128756

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)	3.27	8.23	-34.74	2	3	1	26	277.432	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.27	7.19	-39.82	2	3	1	29	277.432	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 14839
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 = 14839 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=14839&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": "14839"        

    });
</script>

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