ZINC 12

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)	2.57	6.13	-24.75	3	3	1	43	206.313	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	5.69	-5.1	2	3	0	42	205.305	2	↓ MOL2 SDF SMILES Flexibase

52812720

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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)	2.95	7.01	-24.34	3	3	1	43	220.34	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.95	6.53	-4.77	2	3	0	42	219.332	3	↓ MOL2 SDF SMILES Flexibase

52812865

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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)	2.27	6.55	-5.63	1	6	0	80	251.286	4	↓ MOL2 SDF SMILES Flexibase

52812866

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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)	2.27	6.12	-7.72	1	6	0	80	251.286	4	↓ MOL2 SDF SMILES Flexibase

52812867

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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)	2.27	6.12	-7.72	1	6	0	80	251.286	4	↓ MOL2 SDF SMILES Flexibase

52812868

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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)	2.27	6.47	-5.8	1	6	0	80	251.286	4	↓ MOL2 SDF SMILES Flexibase

52812964

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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)	2.77	5.28	-23.1	4	3	1	52	206.313	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.77	4.98	-4.25	3	3	0	51	205.305	2	↓ MOL2 SDF SMILES Flexibase

52813230

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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)	2.41	5.82	-6.17	1	6	0	82	265.313	5	↓ MOL2 SDF SMILES Flexibase

52813274

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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)	1.30	3.25	-26.36	5	5	1	86	249.338	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.30	2.9	-13	4	5	0	85	248.33	4	↓ MOL2 SDF SMILES Flexibase

52813292

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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)	1.94	3.82	-23.75	4	4	1	64	236.339	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.94	3.01	-5.61	3	4	0	62	235.331	4	↓ MOL2 SDF SMILES Flexibase

52813491

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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)	1.79	4.07	-24.66	4	4	1	61	222.312	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.79	3.73	-4.88	3	4	0	60	221.304	3	↓ MOL2 SDF SMILES Flexibase

52813492

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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)	1.79	3.64	-25.08	4	4	1	61	222.312	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.79	3.31	-6.46	3	4	0	60	221.304	3	↓ MOL2 SDF SMILES Flexibase

52813493

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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)	1.79	3.63	-24.93	4	4	1	61	222.312	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.79	3.31	-6.54	3	4	0	60	221.304	3	↓ MOL2 SDF SMILES Flexibase

52813494

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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)	1.79	3.98	-24.51	4	4	1	61	222.312	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.79	3.66	-5.07	3	4	0	60	221.304	3	↓ MOL2 SDF SMILES Flexibase

19432390

Analogs

21817427
42187721

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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)	2.06	5.65	-5.59	1	3	0	49	187.246	2	↓ MOL2 SDF SMILES Flexibase

19434514

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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)	2.05	4.47	-15.09	3	3	0	51	221.329	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.05	4.95	-48.81	4	3	1	52	222.337	3	↓ MOL2 SDF SMILES Flexibase

19993359

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36226222

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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	5.77	-3.08	1	2	0	25	196.681	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.14	6.22	-31.2	2	2	1	26	197.689	2	↓ MOL2 SDF SMILES Flexibase

13014485

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21811532
21811534
42161945
42161947
42187549

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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)	2.67	7.87	-6.58	0	5	0	62	221.26	3	↓ MOL2 SDF SMILES Flexibase

37066718

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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)	3.31	5.3	-3.72	3	4	0	60	249.358	4	↓ MOL2 SDF SMILES Flexibase

37066719

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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)	3.25	4.18	-4.46	3	4	0	60	249.358	5	↓ MOL2 SDF SMILES Flexibase

37066721

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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)	3.01	3.5	-4.59	3	4	0	60	235.331	5	↓ MOL2 SDF SMILES Flexibase

37066722

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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)	2.87	3.61	-4.52	3	4	0	60	235.331	4	↓ MOL2 SDF SMILES Flexibase

37066723

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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)	2.51	2.7	-4.78	3	4	0	60	221.304	4	↓ MOL2 SDF SMILES Flexibase

37066724

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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)	2.13	1.73	-4.83	3	4	0	60	207.277	3	↓ MOL2 SDF SMILES Flexibase

37083780

Analogs

42472555
12370280
34689287

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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)	1.68	5	-46.48	3	3	1	44	206.313	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.68	4.87	-4.47	2	3	0	42	205.305	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.68	5.57	-99.38	4	3	2	45	207.321	3	↓ MOL2 SDF SMILES Flexibase

37083781

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42472552
16124526

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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)	1.73	5.12	-45.31	3	3	1	44	206.313	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.73	4.72	-4.28	2	3	0	42	205.305	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.73	5.41	-101.13	4	3	2	45	207.321	3	↓ MOL2 SDF SMILES Flexibase

37083782

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12370420
19504382

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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)	1.68	5.14	-48.07	3	3	1	44	206.313	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.68	4.74	-4.58	2	3	0	42	205.305	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.68	5.04	-25.76	3	3	1	43	206.313	3	↓ MOL2 SDF SMILES Flexibase

37083960

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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)	3.56	7.14	-3.98	2	4	0	51	263.385	4	↓ MOL2 SDF SMILES Flexibase

37083981

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28226436

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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)	3.50	6.14	-4.86	2	4	0	51	263.385	5	↓ MOL2 SDF SMILES Flexibase

37083983

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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)	3.25	5.46	-5.07	2	4	0	51	249.358	5	↓ MOL2 SDF SMILES Flexibase

37083984

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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)	3.11	5.58	-4.88	2	4	0	51	249.358	4	↓ MOL2 SDF SMILES Flexibase

37083985

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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)	2.75	4.66	-5.19	2	4	0	51	235.331	4	↓ MOL2 SDF SMILES Flexibase

37083986

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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)	2.37	3.71	-5.31	2	4	0	51	221.304	3	↓ MOL2 SDF SMILES Flexibase

37084001

Analogs

38000065
38000066
20317416

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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	5.61	-25.9	3	3	1	43	192.286	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	5.16	-4.81	2	3	0	42	191.278	2	↓ MOL2 SDF SMILES Flexibase

37084005

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11568740

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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)	2.19	5.27	-24.6	3	3	1	43	192.286	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	4.99	-4.91	2	3	0	42	191.278	2	↓ MOL2 SDF SMILES Flexibase

37092787

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19479938
35766232

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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)	0.86	3.96	-6.79	3	5	0	75	234.303	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.86	4.25	-33.13	4	5	1	76	235.311	3	↓ MOL2 SDF SMILES Flexibase

37092788

Analogs

19486785
19515571
19477763

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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)	0.81	4.88	-7.06	3	5	0	75	234.303	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.81	5.37	-33.69	4	5	1	76	235.311	3	↓ MOL2 SDF SMILES Flexibase

37092848

Analogs

19473189
19482160
19507630

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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)	0.88	5.31	-91.07	5	4	2	69	220.32	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.88	5.34	-32.38	4	4	1	67	219.312	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.88	5.01	-35.46	4	4	1	68	219.312	3	↓ MOL2 SDF SMILES Flexibase

37092849

Analogs

19514252
19508209

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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	4.95	-32.63	4	4	1	68	219.312	3	↓ MOL2 SDF SMILES Flexibase

37092850

Analogs

43401307
19470639
19507692

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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)	0.88	4.89	-34.23	4	4	1	68	219.312	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.88	4.95	-5.32	3	4	0	66	218.304	3	↓ MOL2 SDF SMILES Flexibase

37092913

Analogs

19439851
3884520
19433640

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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)	2.25	7.5	-5.05	0	3	0	40	201.273	2	↓ MOL2 SDF SMILES Flexibase

37092960

Analogs

19805692
19475624
12370420
19504382

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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	6.33	-11.9	2	3	0	42	235.356	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.29	6.63	-40.98	3	3	1	43	236.364	3	↓ MOL2 SDF SMILES Flexibase

37092961

Analogs

19805821
19805824
19431631

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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)	2.34	6.31	-11.86	2	3	0	42	235.356	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.34	6.61	-42.68	3	3	1	43	236.364	3	↓ MOL2 SDF SMILES Flexibase

37092962

Analogs

43396673
35773116

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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	5.74	-9.71	2	3	0	42	235.356	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.29	6.21	-38.35	3	3	1	43	236.364	3	↓ MOL2 SDF SMILES Flexibase

37093020

Analogs

35773189

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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)	3.42	8.09	-42.83	0	4	-1	56	253.709	3	↓ MOL2 SDF SMILES Flexibase

37093026

Analogs

19795638

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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)	3.20	8.05	-54.4	0	4	-1	56	253.709	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.20	8.31	-32.24	1	4	0	58	254.717	3	↓ MOL2 SDF SMILES Flexibase

37093028

Analogs

5763741

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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)	2.12	7.94	-38.17	1	4	0	58	220.272	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.12	7.64	-48.78	0	4	-1	56	219.264	3	↓ MOL2 SDF SMILES Flexibase

37093029

Analogs

19844536
35773205

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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	8.12	-41.42	0	4	-1	56	253.709	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.72	8.58	-32.02	1	4	0	58	254.717	3	↓ MOL2 SDF SMILES Flexibase

37093065

Analogs

35773291

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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)	3.47	8.26	-5.06	0	5	0	62	255.705	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 22475
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 = 22475 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=22475&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": "22475"        

    });
</script>

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