ZINC 12

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ZINC Item

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44018784

Analogs

38589255

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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)	-0.07	0.95	-8.22	4	6	0	101	219.248	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.07	1.43	-35.09	5	6	1	102	220.256	1	↓ MOL2 SDF SMILES Flexibase

52812725

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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)	1.35	3.26	-27.02	3	4	1	53	208.285	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.35	2.8	-5.58	2	4	0	51	207.277	1	↓ MOL2 SDF SMILES Flexibase

52812726

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)	1.35	3.21	-27.01	3	4	1	53	208.285	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.35	2.74	-5.64	2	4	0	51	207.277	1	↓ MOL2 SDF SMILES Flexibase

52812729

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)	1.71	4.3	-27.4	3	4	1	53	222.312	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.71	3.85	-5.63	2	4	0	51	221.304	1	↓ MOL2 SDF SMILES Flexibase

52812730

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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)	1.71	4	-27.12	3	4	1	53	222.312	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.71	3.55	-5.64	2	4	0	51	221.304	1	↓ MOL2 SDF SMILES Flexibase

52812744

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)	1.88	4.74	-27.53	3	4	1	53	222.312	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.88	4.27	-5.81	2	4	0	51	221.304	2	↓ MOL2 SDF SMILES Flexibase

52812745

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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)	1.88	4.74	-27.48	3	4	1	53	222.312	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.88	4.27	-5.84	2	4	0	51	221.304	2	↓ MOL2 SDF SMILES Flexibase

52812793

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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	5.44	-26.65	3	4	1	53	236.339	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	5.13	-5.19	2	4	0	51	235.331	2	↓ MOL2 SDF SMILES Flexibase

52812794

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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	4.61	-27.19	3	4	1	53	236.339	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	4.14	-5.55	2	4	0	51	235.331	2	↓ MOL2 SDF SMILES Flexibase

52812795

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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	4.47	-27.2	3	4	1	53	236.339	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	4	-5.56	2	4	0	51	235.331	2	↓ MOL2 SDF SMILES Flexibase

52812796

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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	5.28	-26.65	3	4	1	53	236.339	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	5.19	-5.17	2	4	0	51	235.331	2	↓ MOL2 SDF SMILES Flexibase

52812858

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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	4.66	-27.5	3	4	1	53	222.312	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.83	4.15	-5.19	2	4	0	51	221.304	1	↓ MOL2 SDF SMILES Flexibase

52812863

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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)	1.88	3.73	-27.1	3	4	1	53	222.312	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.88	3.25	-5.58	2	4	0	51	221.304	2	↓ MOL2 SDF SMILES Flexibase

52812864

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)	1.88	3.86	-27.09	3	4	1	53	222.312	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.88	3.4	-5.58	2	4	0	51	221.304	2	↓ MOL2 SDF SMILES Flexibase

52813024

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)	1.83	3.53	-26.65	3	4	1	53	222.312	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.83	3.07	-6.04	2	4	0	51	221.304	1	↓ MOL2 SDF SMILES Flexibase

52813456

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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	5.37	-27.73	3	4	1	53	236.339	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	4.87	-5.26	2	4	0	51	235.331	1	↓ MOL2 SDF SMILES Flexibase

52813457

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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	5.39	-27.63	3	4	1	53	236.339	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	4.88	-5.23	2	4	0	51	235.331	1	↓ MOL2 SDF SMILES Flexibase

71551862

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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)	1.61	5.46	-7.06	0	4	0	49	257.215	2	↓ MOL2 SDF SMILES Flexibase

71551863

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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)	1.61	5.49	-7.1	0	4	0	49	257.215	2	↓ MOL2 SDF SMILES Flexibase

71575275

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)	0.67	2.36	-11.38	2	5	0	68	275.23	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.67	2.82	-44.36	3	5	1	70	276.238	3	↓ MOL2 SDF SMILES Flexibase

71575278

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)	0.67	2.37	-11.4	2	5	0	68	275.23	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.67	2.83	-44.24	3	5	1	70	276.238	3	↓ MOL2 SDF SMILES Flexibase

19431669

Analogs

42459366
42766645
42766648

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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)	-0.68	0.88	-98.02	5	5	2	78	208.265	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.68	0.92	-38.83	4	5	1	76	207.257	2	↓ MOL2 SDF SMILES Flexibase

19432299

Analogs

42453490
43396164
43396165
43396166
43396176

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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)	1.10	4.4	-16.09	2	4	0	51	237.328	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.10	4.83	-47.36	3	4	1	53	238.336	2	↓ MOL2 SDF SMILES Flexibase

19432301

Analogs

42453490
43396164
43396165
43396166
43396176

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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)	1.10	4.41	-16.06	2	4	0	51	237.328	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.10	4.83	-47.36	3	4	1	53	238.336	2	↓ MOL2 SDF SMILES Flexibase

19432432

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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)	-0.33	0.31	-9.89	3	6	0	84	236.275	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.33	0.6	-40.25	4	6	1	85	237.283	2	↓ MOL2 SDF SMILES Flexibase

19432434

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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)	-0.33	0.31	-9.88	3	6	0	84	236.275	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.33	0.6	-40.27	4	6	1	85	237.283	2	↓ MOL2 SDF SMILES Flexibase

19433042

Analogs

42453490
43396164
43396165
43396166
43396176

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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)	1.46	4.85	-14.37	2	4	0	51	251.355	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.46	5.26	-45.96	3	4	1	53	252.363	2	↓ MOL2 SDF SMILES Flexibase

19433043

Analogs

36768886
36768887
36770390
37095295
37098685

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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)	1.46	5.18	-16.27	2	4	0	51	251.355	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.46	5.58	-47.76	3	4	1	53	252.363	2	↓ MOL2 SDF SMILES Flexibase

19433045

Analogs

42453490
43396164
43396165
43396166
43396176

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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)	1.46	4.72	-14.47	2	4	0	51	251.355	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.46	5.05	-45.79	3	4	1	53	252.363	2	↓ MOL2 SDF SMILES Flexibase

19434409

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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)	0.03	1.27	-9.46	3	6	0	84	250.302	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.03	1.56	-40.5	4	6	1	85	251.31	2	↓ MOL2 SDF SMILES Flexibase

19434411

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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)	0.03	1.05	-9.76	3	6	0	84	250.302	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.03	1.34	-40.45	4	6	1	85	251.31	2	↓ MOL2 SDF SMILES Flexibase

19434414

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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)	0.03	1.27	-9.46	3	6	0	84	250.302	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.03	1.56	-40.49	4	6	1	85	251.31	2	↓ MOL2 SDF SMILES Flexibase

19435536

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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)	-0.26	1.27	-39.73	4	5	1	77	221.284	2	↓ MOL2 SDF SMILES Flexibase

19435537

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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)	-0.26	1.27	-39.7	4	5	1	77	221.284	2	↓ MOL2 SDF SMILES Flexibase

19436637

Analogs

34679305
36769930
36769931
42459362
43400835

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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)	-0.68	2.51	-33.78	4	5	1	77	207.257	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.68	2.55	-9.75	3	5	0	75	206.249	2	↓ MOL2 SDF SMILES Flexibase

19437318

Analogs

43399299

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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)	1.06	4.08	-8.01	0	4	0	49	203.245	1	↓ MOL2 SDF SMILES Flexibase

19437320

Analogs

43399299

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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)	1.06	3.94	-8.31	0	4	0	49	203.245	1	↓ MOL2 SDF SMILES Flexibase

19440287

Analogs

43399458
43399468
43399470
43399472
43399480

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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)	-0.38	1.51	-10.98	3	6	0	84	236.275	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.38	1.84	-39.42	4	6	1	85	237.283	2	↓ MOL2 SDF SMILES Flexibase

19440289

Analogs

43399458
43399468
43399470
43399472
43399480

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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)	-0.38	1.45	-11.15	3	6	0	84	236.275	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.38	1.86	-39.85	4	6	1	85	237.283	2	↓ MOL2 SDF SMILES Flexibase

19441526

Analogs

36770221
36770222
41680741
41680742
42460113

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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)	0.69	3.13	-6.51	0	4	0	49	189.218	1	↓ MOL2 SDF SMILES Flexibase

36131825

Analogs

42452309
42452311
42452313
42452315

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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)	1.87	4.54	-27.29	3	4	1	53	222.312	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.87	4.17	-5.44	2	4	0	51	221.304	2	↓ MOL2 SDF SMILES Flexibase

36131826

Analogs

42452309
42452311
42452313
42452315

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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)	1.87	3.47	-28.01	3	4	1	53	222.312	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.87	3.02	-5.58	2	4	0	51	221.304	2	↓ MOL2 SDF SMILES Flexibase

36131828

Analogs

42452309
42452311
42452313
42452315

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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)	1.87	3.47	-28.01	3	4	1	53	222.312	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.87	3.01	-5.55	2	4	0	51	221.304	2	↓ MOL2 SDF SMILES Flexibase

36131829

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)	1.87	4.51	-27.27	3	4	1	53	222.312	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.87	4.16	-5.45	2	4	0	51	221.304	2	↓ MOL2 SDF SMILES Flexibase

36131838

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)	1.65	5.02	-27.81	3	4	1	53	222.312	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	4.73	-4.83	2	4	0	51	221.304	2	↓ MOL2 SDF SMILES Flexibase

36131839

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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	3.96	-28.29	3	4	1	53	222.312	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	3.49	-5.18	2	4	0	51	221.304	2	↓ MOL2 SDF SMILES Flexibase

36131841

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)	1.65	3.93	-28.29	3	4	1	53	222.312	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	3.47	-5.19	2	4	0	51	221.304	2	↓ MOL2 SDF SMILES Flexibase

36131842

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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	5	-27.84	3	4	1	53	222.312	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	4.71	-4.84	2	4	0	51	221.304	2	↓ MOL2 SDF SMILES Flexibase

36131930

Analogs

43424511
43424512
43424720
43424721

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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)	2.05	2.91	-5.85	2	5	0	61	251.33	3	↓ MOL2 SDF SMILES Flexibase

36131932

Analogs

43424511
43424512
43424720
43424721

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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)	2.05	1.63	-5.61	2	5	0	61	251.33	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 4143
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 = 4143 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4143&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": "4143"        

    });
</script>

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