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ZINC Item

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12538467

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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	6.2	-10.86	2	6	0	114	280.335	2	↓ MOL2 SDF SMILES Flexibase

37066335

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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)	3.57	7.16	-3.93	2	4	0	51	263.385	3	↓ MOL2 SDF SMILES Flexibase

37066336

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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	6.3	-4.85	2	4	0	51	263.385	4	↓ MOL2 SDF SMILES Flexibase

37066338

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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	5.62	-5.09	2	4	0	51	249.358	4	↓ MOL2 SDF SMILES Flexibase

37066339

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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	5.73	-4.85	2	4	0	51	249.358	3	↓ MOL2 SDF SMILES Flexibase

37066340

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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	4.82	-5.21	2	4	0	51	235.331	3	↓ MOL2 SDF SMILES Flexibase

37066341

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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)	2.39	3.87	-5.26	2	4	0	51	221.304	2	↓ MOL2 SDF SMILES Flexibase

61377618

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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	4.57	-36.19	4	7	1	88	334.444	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	4.25	-10.93	3	7	0	86	333.436	6	↓ MOL2 SDF SMILES Flexibase

64978575

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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)	2.28	8.39	-54.49	2	6	0	87	291.351	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	7.89	-61.46	1	6	-1	85	290.343	4	↓ MOL2 SDF SMILES Flexibase

64978579

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.35	9.93	-54.54	2	6	0	87	319.405	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.35	9.43	-61.49	1	6	-1	85	318.397	6	↓ MOL2 SDF SMILES Flexibase

64978580

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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	7.57	-54.38	2	6	0	87	277.324	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	7.07	-61.67	1	6	-1	85	276.316	3	↓ MOL2 SDF SMILES Flexibase

69739322

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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)	2.11	8.49	-38.68	2	5	1	56	306.43	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.11	8.16	-10.67	1	5	0	54	305.422	6	↓ MOL2 SDF SMILES Flexibase

69739323

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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)	2.11	8.45	-38.75	2	5	1	56	306.43	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.11	8.12	-10.81	1	5	0	54	305.422	6	↓ MOL2 SDF SMILES Flexibase

69740842

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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	4.4	-39	2	5	1	64	284.405	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	4.08	-13.59	1	5	0	62	283.397	4	↓ MOL2 SDF SMILES Flexibase

69944308

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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)	2.02	5.09	-27.29	3	3	1	43	220.34	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.02	4.63	-4	2	3	0	42	219.332	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	5.02	-49.45	3	3	1	44	220.34	2	↓ MOL2 SDF SMILES Flexibase

69944310

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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)	2.02	5.11	-27.34	3	3	1	43	220.34	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.02	4.66	-3.97	2	3	0	42	219.332	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	5.05	-49.76	3	3	1	44	220.34	2	↓ MOL2 SDF SMILES Flexibase

69944311

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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)	2.02	5.28	-44.46	3	3	1	44	220.34	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.02	5.02	-3.98	2	3	0	42	219.332	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	5.73	-97.24	4	3	2	45	221.348	2	↓ MOL2 SDF SMILES Flexibase

69944312

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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)	2.02	5.37	-47.68	3	3	1	44	220.34	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.02	5.08	-3.99	2	3	0	42	219.332	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	5.85	-100.71	4	3	2	45	221.348	2	↓ MOL2 SDF SMILES Flexibase

69944316

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.07	4.99	-47.24	3	3	1	44	220.34	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.07	4.59	-3.51	2	3	0	42	219.332	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.07	5.46	-106.03	4	3	2	45	221.348	2	↓ MOL2 SDF SMILES Flexibase

69944317

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.07	5.03	-47.39	3	3	1	44	220.34	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.07	4.63	-3.51	2	3	0	42	219.332	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.07	5.48	-106.15	4	3	2	45	221.348	2	↓ MOL2 SDF SMILES Flexibase

69944374

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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)	2.54	5.32	-25.54	3	3	1	43	206.313	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	4.88	-4.25	2	3	0	42	205.305	1	↓ MOL2 SDF SMILES Flexibase

69944375

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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)	2.54	5.34	-25.62	3	3	1	43	206.313	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	4.9	-4.26	2	3	0	42	205.305	1	↓ MOL2 SDF SMILES Flexibase

69944408

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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)	2.91	6.48	-23.94	3	3	1	43	220.34	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.91	6	-4.58	2	3	0	42	219.332	1	↓ MOL2 SDF SMILES Flexibase

69944409

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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)	2.91	6.18	-23.94	3	3	1	43	220.34	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.91	5.69	-4.56	2	3	0	42	219.332	1	↓ MOL2 SDF SMILES Flexibase

69944436

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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	5.97	-25.21	3	3	1	43	206.313	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.32	5.48	-4.43	2	3	0	42	205.305	1	↓ MOL2 SDF SMILES Flexibase

69944438

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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	5.88	-25.22	3	3	1	43	206.313	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.32	5.39	-4.41	2	3	0	42	205.305	1	↓ MOL2 SDF SMILES Flexibase

69944446

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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	6.07	-3.69	2	3	0	42	284.201	1	↓ MOL2 SDF SMILES Flexibase

69944448

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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	5.99	-3.68	2	3	0	42	284.201	1	↓ MOL2 SDF SMILES Flexibase

69944472

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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)	1.91	5.33	-25.75	3	3	1	43	206.313	1	↓ MOL2 SDF SMILES Flexibase

69944473

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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)	1.91	5.34	-25.75	3	3	1	43	206.313	1	↓ MOL2 SDF SMILES Flexibase

69945432

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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)	2.17	4.77	-28.31	2	3	1	38	221.324	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.17	4.31	-5.74	1	3	0	36	220.316	2	↓ MOL2 SDF SMILES Flexibase

69945433

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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)	2.17	4.79	-28.37	2	3	1	38	221.324	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.17	4.34	-5.74	1	3	0	36	220.316	2	↓ MOL2 SDF SMILES Flexibase

69945434

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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)	2.29	4.84	-25.15	2	3	1	38	221.324	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.29	4.43	-4.68	1	3	0	36	220.316	2	↓ MOL2 SDF SMILES Flexibase

69945435

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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)	2.29	4.86	-25.14	2	3	1	38	221.324	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.29	4.46	-4.68	1	3	0	36	220.316	2	↓ MOL2 SDF SMILES Flexibase

69945438

Analogs

40877242
40877245

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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	4.75	-27.11	2	3	1	38	221.324	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.23	4.28	-5.65	1	3	0	36	220.316	2	↓ MOL2 SDF SMILES Flexibase

69945439

Analogs

40877242
40877245

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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	4.77	-27.05	2	3	1	38	221.324	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.23	4.32	-5.66	1	3	0	36	220.316	2	↓ MOL2 SDF SMILES Flexibase

69945442

Analogs

40885407
40885408
42559174

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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)	3.41	8.02	-3.95	0	2	0	16	238.762	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.41	8.46	-29.74	1	2	1	17	239.77	2	↓ MOL2 SDF SMILES Flexibase

69945443

Analogs

40885407
40885408
42559174

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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)	3.41	8.7	-4.07	0	2	0	16	238.762	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.41	9.18	-28.49	1	2	1	17	239.77	2	↓ MOL2 SDF SMILES Flexibase

69945444

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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)	3.41	8.27	-4.12	0	2	0	16	238.762	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.41	8.74	-29.52	1	2	1	17	239.77	2	↓ MOL2 SDF SMILES Flexibase

69945445

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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)	3.41	8.31	-4.14	0	2	0	16	238.762	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.41	8.76	-29.58	1	2	1	17	239.77	2	↓ MOL2 SDF SMILES Flexibase

69945448

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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	8.18	-4.28	0	2	0	16	238.762	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.53	8.59	-26.94	1	2	1	17	239.77	2	↓ MOL2 SDF SMILES Flexibase

69945449

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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)	3.53	8.21	-4.27	0	2	0	16	238.762	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.53	8.62	-26.92	1	2	1	17	239.77	2	↓ MOL2 SDF SMILES Flexibase

69945452

Analogs

40884536
40884537
40885415
40885416

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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)	3.46	8.24	-4.12	0	2	0	16	238.762	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.46	8.7	-28.74	1	2	1	17	239.77	2	↓ MOL2 SDF SMILES Flexibase

69945453

Analogs

40884536
40884537
40885415
40885416

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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	8.28	-4.12	0	2	0	16	238.762	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.46	8.72	-28.73	1	2	1	17	239.77	2	↓ MOL2 SDF SMILES Flexibase

69945597

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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	7.49	-4.11	0	2	0	16	269.186	1	↓ MOL2 SDF SMILES Flexibase

69945599

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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	7.53	-4.07	0	2	0	16	269.186	1	↓ MOL2 SDF SMILES Flexibase

69945600

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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)	3.39	6.94	-5.3	0	2	0	16	208.28	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.39	7.41	-25.86	1	2	1	17	209.288	1	↓ MOL2 SDF SMILES Flexibase

69945602

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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)	3.39	6.97	-5.32	0	2	0	16	208.28	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.39	7.43	-25.85	1	2	1	17	209.288	1	↓ MOL2 SDF SMILES Flexibase

69945605

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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)	3.90	7.42	-4.29	0	2	0	16	224.735	1	↓ MOL2 SDF SMILES Flexibase

69945606

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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)	3.90	7.44	-4.26	0	2	0	16	224.735	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 4162
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 = 4162 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4162&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": "4162"        

    });
</script>

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