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ZINC Item

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52812633

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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)	1.82	5.79	-29.44	3	3	1	43	224.353	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.82	5.39	-5.38	2	3	0	42	223.345	2	↓ MOL2 SDF SMILES Flexibase

52812634

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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)	1.82	5.74	-29.27	3	3	1	43	224.353	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.82	5.29	-6.03	2	3	0	42	223.345	2	↓ MOL2 SDF SMILES Flexibase

37174368

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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)	2.80	6.88	-4.53	2	4	0	51	281.425	4	↓ MOL2 SDF SMILES Flexibase

37174369

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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)	2.80	6.84	-4.51	2	4	0	51	281.425	4	↓ MOL2 SDF SMILES Flexibase

37174370

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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	5.9	-5.11	2	4	0	51	281.425	5	↓ MOL2 SDF SMILES Flexibase

37174371

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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	5.86	-5	2	4	0	51	281.425	5	↓ MOL2 SDF SMILES Flexibase

37174374

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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)	2.50	5.21	-5.26	2	4	0	51	267.398	5	↓ MOL2 SDF SMILES Flexibase

37174375

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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)	2.50	5.18	-5.24	2	4	0	51	267.398	5	↓ MOL2 SDF SMILES Flexibase

37174378

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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	5.33	-5.19	2	4	0	51	267.398	4	↓ MOL2 SDF SMILES Flexibase

37174379

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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	5.3	-5.17	2	4	0	51	267.398	4	↓ MOL2 SDF SMILES Flexibase

37174380

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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	4.41	-5.41	2	4	0	51	253.371	4	↓ MOL2 SDF SMILES Flexibase

37174381

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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	4.38	-5.41	2	4	0	51	253.371	4	↓ MOL2 SDF SMILES Flexibase

37174382

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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)	1.62	3.47	-5.59	2	4	0	51	239.344	3	↓ MOL2 SDF SMILES Flexibase

37174383

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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)	1.62	3.43	-5.5	2	4	0	51	239.344	3	↓ MOL2 SDF SMILES Flexibase

37174410

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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)	1.22	5.34	-30.27	3	3	1	43	210.326	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.22	4.85	-5.79	2	3	0	42	209.318	2	↓ MOL2 SDF SMILES Flexibase

37174411

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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)	1.22	5.34	-30.68	3	3	1	43	210.326	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.22	4.9	-4.75	2	3	0	42	209.318	2	↓ MOL2 SDF SMILES Flexibase

37174418

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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)	1.44	4.99	-29.3	3	3	1	43	210.326	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	4.7	-5.13	2	3	0	42	209.318	2	↓ MOL2 SDF SMILES Flexibase

37174419

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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)	1.44	4.91	-29.42	3	3	1	43	210.326	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	4.67	-5.1	2	3	0	42	209.318	2	↓ MOL2 SDF SMILES Flexibase

37174993

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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)	0.10	3.68	-7.56	3	5	0	75	252.343	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.10	3.98	-38.36	4	5	1	76	253.351	3	↓ MOL2 SDF SMILES Flexibase

37174994

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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)	0.10	3.64	-7.54	3	5	0	75	252.343	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.10	3.9	-38.52	4	5	1	76	253.351	3	↓ MOL2 SDF SMILES Flexibase

37174995

Analogs

43399623
43399625
43399867
43401095

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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)	0.05	4.58	-7.27	3	5	0	75	252.343	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.05	5.03	-37.21	4	5	1	76	253.351	3	↓ MOL2 SDF SMILES Flexibase

37174996

Analogs

43399623
43399625
43399867
43401095

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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)	0.05	4.5	-7.08	3	5	0	75	252.343	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.05	4.93	-38.78	4	5	1	76	253.351	3	↓ MOL2 SDF SMILES Flexibase

37175113

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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	5.03	-97.76	5	4	2	69	238.36	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.12	5.06	-37.59	4	4	1	67	237.352	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.12	4.72	-37.38	4	4	1	68	237.352	3	↓ MOL2 SDF SMILES Flexibase

37175114

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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)	0.18	4.67	-35.18	4	4	1	68	237.352	3	↓ MOL2 SDF SMILES Flexibase

37175115

Analogs

43399623
43399625
43401095

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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	4.52	-36.06	4	4	1	68	237.352	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.12	5.59	-6.44	3	4	0	66	236.344	3	↓ MOL2 SDF SMILES Flexibase

37175203

Analogs

43399230
43399232

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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)	1.49	7.16	-7.59	0	3	0	40	219.313	2	↓ MOL2 SDF SMILES Flexibase

37175204

Analogs

43399230
43399232

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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)	1.49	6.84	-6.35	0	3	0	40	219.313	2	↓ MOL2 SDF SMILES Flexibase

37175205

Analogs

43399230
43399232

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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)	1.54	7.21	-6.91	0	3	0	40	219.313	2	↓ MOL2 SDF SMILES Flexibase

37175206

Analogs

43399230
43399232

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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)	1.54	7.19	-6.94	0	3	0	40	219.313	2	↓ MOL2 SDF SMILES Flexibase

37175207

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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)	1.49	7.21	-6.13	0	3	0	40	219.313	2	↓ MOL2 SDF SMILES Flexibase

37175208

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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)	1.49	7.19	-6.08	0	3	0	40	219.313	2	↓ MOL2 SDF SMILES Flexibase

37175355

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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)	1.54	6.04	-12.92	2	3	0	42	253.396	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.54	6.35	-46.51	3	3	1	43	254.404	3	↓ MOL2 SDF SMILES Flexibase

37175356

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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)	1.54	6.02	-12.53	2	3	0	42	253.396	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.54	6.32	-46.25	3	3	1	43	254.404	3	↓ MOL2 SDF SMILES Flexibase

37175357

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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)	1.59	6.03	-13.02	2	3	0	42	253.396	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.59	6.33	-48.2	3	3	1	43	254.404	3	↓ MOL2 SDF SMILES Flexibase

37175358

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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)	1.59	6	-12.84	2	3	0	42	253.396	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.59	6.27	-48.37	3	3	1	43	254.404	3	↓ MOL2 SDF SMILES Flexibase

37175359

Analogs

43395629
43395630
43396630
43396631

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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)	1.54	5.58	-10.67	2	3	0	42	253.396	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.54	5.63	-41.48	3	3	1	43	254.404	3	↓ MOL2 SDF SMILES Flexibase

37175360

Analogs

43395629
43395630
43396630
43396631

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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)	1.54	5.8	-11.05	2	3	0	42	253.396	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.54	6.31	-44.92	3	3	1	43	254.404	3	↓ MOL2 SDF SMILES Flexibase

37175537

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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)	2.67	7.8	-41.85	0	4	-1	56	271.749	3	↓ MOL2 SDF SMILES Flexibase

37175538

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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)	2.67	7.76	-41.74	0	4	-1	56	271.749	3	↓ MOL2 SDF SMILES Flexibase

37175547

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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)	2.44	7.76	-51.56	0	4	-1	56	271.749	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.44	8.04	-33.65	1	4	0	58	272.757	3	↓ MOL2 SDF SMILES Flexibase

37175548

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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)	2.44	7.74	-51.85	0	4	-1	56	271.749	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.44	7.95	-34.28	1	4	0	58	272.757	3	↓ MOL2 SDF SMILES Flexibase

37175549

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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)	1.31	7.89	-44.15	1	4	0	58	238.312	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.31	7.36	-44.3	0	4	-1	56	237.304	3	↓ MOL2 SDF SMILES Flexibase

37175550

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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)	1.31	7.88	-47.13	1	4	0	58	238.312	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.31	7.41	-45.4	0	4	-1	56	237.304	3	↓ MOL2 SDF SMILES Flexibase

37175551

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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)	1.36	7.67	-41.19	1	4	0	58	238.312	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.36	7.36	-47.37	0	4	-1	56	237.304	3	↓ MOL2 SDF SMILES Flexibase

37175552

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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)	1.36	7.6	-41.63	1	4	0	58	238.312	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.36	7.33	-47.42	0	4	-1	56	237.304	3	↓ MOL2 SDF SMILES Flexibase

37175557

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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)	1.97	7.78	-40.39	0	4	-1	56	271.749	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.97	8.27	-35.46	1	4	0	58	272.757	3	↓ MOL2 SDF SMILES Flexibase

37175558

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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)	1.97	7.81	-40.32	0	4	-1	56	271.749	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.97	8.23	-35.78	1	4	0	58	272.757	3	↓ MOL2 SDF SMILES Flexibase

37175563

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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)	1.65	7.69	-46.55	1	4	0	58	238.312	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	7.38	-45.96	0	4	-1	56	237.304	3	↓ MOL2 SDF SMILES Flexibase

37175564

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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)	1.65	7.66	-46.49	1	4	0	58	238.312	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	7.36	-45.8	0	4	-1	56	237.304	3	↓ MOL2 SDF SMILES Flexibase

37175647

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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)	2.72	7.87	-5.57	0	5	0	62	273.745	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 22493
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 = 22493 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=22493&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": "22493"        

    });
</script>

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