ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

52813003

Analogs

42444444

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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)	1.83	5.99	-26.99	3	3	1	43	224.353	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.83	5.53	-5.18	2	3	0	42	223.345	1	↓ MOL2 SDF SMILES Flexibase

42443229

Analogs

42444452

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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)	0.99	4.82	-46.71	3	3	1	44	224.353	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.99	4.41	-4.66	2	3	0	42	223.345	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.99	5.12	-106.16	4	3	2	45	225.361	2	↓ MOL2 SDF SMILES Flexibase

42443231

Analogs

42444444
42444786

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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)	0.93	4.97	-49.09	3	3	1	44	224.353	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.93	5.39	-104.57	4	3	2	45	225.361	2	↓ MOL2 SDF SMILES Flexibase

42443241

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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)	1.75	6.54	-101.85	4	3	2	45	253.415	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.75	6.17	-49.77	3	3	1	44	252.407	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.75	6.13	-24.68	3	3	1	43	252.407	2	↓ MOL2 SDF SMILES Flexibase

42443732

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.63	3.46	-5.41	2	4	0	51	239.344	2	↓ MOL2 SDF SMILES Flexibase

42443738

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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)	2.01	4.4	-5.28	2	4	0	51	253.371	3	↓ MOL2 SDF SMILES Flexibase

42443744

Analogs

48896091

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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)	2.37	5.32	-5.02	2	4	0	51	267.398	3	↓ MOL2 SDF SMILES Flexibase

42443746

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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)	2.51	5.2	-5.08	2	4	0	51	267.398	4	↓ MOL2 SDF SMILES Flexibase

42443790

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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)	1.23	5.37	-28.27	3	3	1	43	210.326	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.23	4.93	-4.97	2	3	0	42	209.318	1	↓ MOL2 SDF SMILES Flexibase

42443800

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.13	5.13	-6.83	2	4	0	66	234.328	1	↓ MOL2 SDF SMILES Flexibase

42443806

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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)	1.45	4.99	-28.28	3	3	1	43	210.326	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.45	4.7	-4.96	2	3	0	42	209.318	1	↓ MOL2 SDF SMILES Flexibase

42443812

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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)	2.19	5.54	-4.24	2	3	0	42	288.214	1	↓ MOL2 SDF SMILES Flexibase

42443824

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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)	0.20	2.06	-9.86	4	5	0	85	252.343	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.20	2.49	-35.3	5	5	1	86	253.351	2	↓ MOL2 SDF SMILES Flexibase

42443984

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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)	0.12	3.49	-7.82	3	5	0	75	252.343	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.12	3.8	-35.45	4	5	1	76	253.351	2	↓ MOL2 SDF SMILES Flexibase

42444020

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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)	0.14	4.54	-36.21	4	4	1	68	237.352	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.14	5.5	-6.28	3	4	0	66	236.344	2	↓ MOL2 SDF SMILES Flexibase

42444022

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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)	0.19	4.67	-34.44	4	4	1	68	237.352	2	↓ MOL2 SDF SMILES Flexibase

42444024

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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)	0.14	4.88	-95.89	5	4	2	69	238.36	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.14	5.06	-36.59	4	4	1	67	237.352	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.14	4.56	-36.71	4	4	1	68	237.352	2	↓ MOL2 SDF SMILES Flexibase

42444036

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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)	0.95	5.29	-35.44	4	4	1	68	265.406	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.95	5.68	-29.38	4	4	1	67	265.406	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.95	5.29	-5.43	3	4	0	66	264.398	2	↓ MOL2 SDF SMILES Flexibase

42444444

Analogs

50043108
52813003
70384758
70384759
70384760

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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)	1.09	4.76	-29.85	2	3	1	38	225.337	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.09	4.33	-5.82	1	3	0	36	224.329	2	↓ MOL2 SDF SMILES Flexibase

42444446

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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)	2.22	4.47	-6.4	1	3	0	36	258.774	2	↓ MOL2 SDF SMILES Flexibase

42444450

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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)	1.90	5.88	-25.91	2	3	1	38	253.391	2	↓ MOL2 SDF SMILES Flexibase

42444452

Analogs

42444468
42444836
69909021
69909022
69909024

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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)	1.14	4.41	-30.44	2	3	1	38	225.337	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.14	4.11	-6.57	1	3	0	36	224.329	2	↓ MOL2 SDF SMILES Flexibase

42444454

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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)	1.75	4.69	-5.86	1	3	0	36	258.774	2	↓ MOL2 SDF SMILES Flexibase

42444456

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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)	1.09	4.42	-31.03	2	3	1	38	225.337	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.09	4.12	-6.48	1	3	0	36	224.329	2	↓ MOL2 SDF SMILES Flexibase

42444460

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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)	2.33	8.28	-4.69	0	2	0	16	242.775	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.33	8.66	-31.62	1	2	1	17	243.783	2	↓ MOL2 SDF SMILES Flexibase

42444462

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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)	3.46	8.42	-4.31	0	2	0	16	277.22	2	↓ MOL2 SDF SMILES Flexibase

42444466

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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	9.77	-26.92	1	2	1	17	271.837	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.14	9.42	-4.65	0	2	0	16	270.829	2	↓ MOL2 SDF SMILES Flexibase

42444468

Analogs

42444452

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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	8.06	-5.05	0	2	0	16	242.775	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	8.37	-32	1	2	1	17	243.783	2	↓ MOL2 SDF SMILES Flexibase

42444470

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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)	2.98	8.64	-4.66	0	2	0	16	277.22	2	↓ MOL2 SDF SMILES Flexibase

42444472

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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)	2.33	8.09	-4.85	0	2	0	16	242.775	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.33	8.39	-32.12	1	2	1	17	243.783	2	↓ MOL2 SDF SMILES Flexibase

42444772

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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)	1.51	7.2	-5.75	0	3	0	40	219.313	1	↓ MOL2 SDF SMILES Flexibase

42444778

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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)	2.32	8.4	-6.4	0	3	0	40	247.367	1	↓ MOL2 SDF SMILES Flexibase

42444786

Analogs

42443231

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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	6.08	-11.48	2	3	0	42	253.396	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.55	6.54	-42.74	3	3	1	43	254.404	2	↓ MOL2 SDF SMILES Flexibase

42444788

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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)	1.60	6.02	-12.65	2	3	0	42	253.396	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.60	6.33	-47.18	3	3	1	43	254.404	2	↓ MOL2 SDF SMILES Flexibase

42444790

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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	6.03	-12.35	2	3	0	42	253.396	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.55	6.35	-45.29	3	3	1	43	254.404	2	↓ MOL2 SDF SMILES Flexibase

42444802

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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)	2.37	7.61	-37.65	3	3	1	43	282.458	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.37	7.21	-11.47	2	3	0	42	281.45	2	↓ MOL2 SDF SMILES Flexibase

42444832

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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	7.69	-47.15	1	4	0	58	238.312	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.66	7.37	-47.04	0	4	-1	56	237.304	2	↓ MOL2 SDF SMILES Flexibase

42444834

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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)	1.98	7.92	-41.2	0	4	-1	56	271.749	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.98	8.37	-32.38	1	4	0	58	272.757	2	↓ MOL2 SDF SMILES Flexibase

42444836

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42444452

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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)	1.38	7.66	-40.68	1	4	0	58	238.312	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.38	7.37	-47.57	0	4	-1	56	237.304	2	↓ MOL2 SDF SMILES Flexibase

42444838

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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)	2.46	7.75	-51.3	0	4	-1	56	271.749	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.46	8.02	-32.21	1	4	0	58	272.757	2	↓ MOL2 SDF SMILES Flexibase

42444842

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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)	2.68	7.79	-42.82	0	4	-1	56	271.749	2	↓ MOL2 SDF SMILES Flexibase

42444846

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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)	2.14	9.15	-42.89	1	4	0	58	266.366	2	↓ MOL2 SDF SMILES Flexibase

42445166

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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)	2.73	8.36	-5.53	0	5	0	62	273.745	2	↓ MOL2 SDF SMILES Flexibase

42445172

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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)	2.30	6.76	-6.06	0	2	0	16	212.293	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.30	7.07	-28.67	1	2	1	17	213.301	1	↓ MOL2 SDF SMILES Flexibase

42445328

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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)	2.56	7.58	-4.09	0	2	0	16	273.199	1	↓ MOL2 SDF SMILES Flexibase

42445332

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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)	2.78	7.41	-3.66	0	2	0	16	273.199	1	↓ MOL2 SDF SMILES Flexibase

42445334

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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)	2.66	8.53	-4.32	0	5	0	62	318.196	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 22583
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 = 22583 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=22583&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": "22583"        

    });
</script>

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