ZINC 12

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ZINC Item

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7149913

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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	4.9	-10.56	1	3	0	42	248.232	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.61	5.18	-44.28	2	3	1	43	249.24	3	↓ MOL2 SDF SMILES Flexibase

52893312

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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)	0.82	6.59	-25.25	1	6	0	72	313.357	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.82	7	-49.2	2	6	1	73	314.365	6	↓ MOL2 SDF SMILES Flexibase

52930128

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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	3.8	-16.92	2	5	0	71	287.294	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.67	4.2	-46.77	3	5	1	72	288.302	4	↓ MOL2 SDF SMILES Flexibase

19434752

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.13	3.95	-27.97	3	4	0	68	271.345	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.13	4.33	-60.24	4	4	1	69	272.353	4	↓ MOL2 SDF SMILES Flexibase

19440600

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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)	1.16	3.96	-23.54	3	4	0	68	271.345	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.16	4.34	-60.03	4	4	1	69	272.353	4	↓ MOL2 SDF SMILES Flexibase

12536482

Analogs

12536483
25405372
25405376
25405381
25405385

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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)	2.35	5.92	-9.32	1	4	0	51	270.332	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.35	6.25	-41.63	2	4	1	52	271.34	4	↓ MOL2 SDF SMILES Flexibase

12536483

Analogs

25405372
25405376
25405381
25405385
37846950

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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)	2.35	5.92	-9.34	1	4	0	51	270.332	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.35	6.25	-41.66	2	4	1	52	271.34	4	↓ MOL2 SDF SMILES Flexibase

12536664

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12536665

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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)	2.46	6.6	-9.44	1	3	0	42	258.296	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.46	6.94	-43.69	2	3	1	43	259.304	3	↓ MOL2 SDF SMILES Flexibase

12536665

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12536664

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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)	2.46	6.6	-9.38	1	3	0	42	258.296	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.46	6.93	-43.68	2	3	1	43	259.304	3	↓ MOL2 SDF SMILES Flexibase

12537095

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12537096

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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)	2.57	6.41	-7.2	1	3	0	42	260.724	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.57	6.74	-36.99	2	3	1	43	261.732	3	↓ MOL2 SDF SMILES Flexibase

12537096

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12537095

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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)	2.57	6.41	-7.18	1	3	0	42	260.724	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.57	6.74	-37.02	2	3	1	43	261.732	3	↓ MOL2 SDF SMILES Flexibase

36638586

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36638588

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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)	0.28	3.66	-20.94	3	7	0	100	340.383	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.28	3.84	-52.74	4	7	1	101	341.391	5	↓ MOL2 SDF SMILES Flexibase

36638588

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36638586

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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)	0.28	3.66	-20.92	3	7	0	100	340.383	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.28	3.83	-52.86	4	7	1	101	341.391	5	↓ MOL2 SDF SMILES Flexibase

12537372

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12537373

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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)	2.00	6.28	-9.55	1	4	0	45	269.348	4	↓ MOL2 SDF SMILES Flexibase

12537373

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12537372

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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)	2.00	6.28	-9.54	1	4	0	45	269.348	4	↓ MOL2 SDF SMILES Flexibase

12538248

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12539834

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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)	1.48	3.11	-12.87	2	6	0	88	347.44	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.48	3.38	-41.87	3	6	1	89	348.448	6	↓ MOL2 SDF SMILES Flexibase

12538320

Analogs

36777061

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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)	2.16	6.01	-8.98	1	3	0	42	240.306	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.16	6.29	-37.46	2	3	1	43	241.314	3	↓ MOL2 SDF SMILES Flexibase

12539145

Analogs

12539148
35694385
35694387
12528206
12528207

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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	6.55	-8.71	1	3	0	42	240.306	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.34	6.89	-39.54	2	3	1	43	241.314	3	↓ MOL2 SDF SMILES Flexibase

12539148

Analogs

35694385
35694387
12528206
12528207

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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	6.54	-8.7	1	3	0	42	240.306	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.34	6.88	-39.56	2	3	1	43	241.314	3	↓ MOL2 SDF SMILES Flexibase

53661708

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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)	0.32	3.59	-50.83	4	4	1	70	256.329	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.32	3.99	-87.84	5	4	2	71	257.337	5	↓ MOL2 SDF SMILES Flexibase

53662087

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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	4.7	-49.82	4	4	1	70	270.356	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.88	4.87	-87.38	5	4	2	71	271.364	5	↓ MOL2 SDF SMILES Flexibase

53662090

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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	4.7	-49.84	4	4	1	70	270.356	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.88	4.86	-87.82	5	4	2	71	271.364	5	↓ MOL2 SDF SMILES Flexibase

53662162

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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)	0.09	5.37	-50.11	3	4	1	61	270.356	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.09	5.88	-84.05	4	4	2	62	271.364	5	↓ MOL2 SDF SMILES Flexibase

53663095

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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)	0.37	4.2	-50.92	4	4	1	70	270.356	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.37	4.57	-85.24	5	4	2	71	271.364	5	↓ MOL2 SDF SMILES Flexibase

54414509

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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)	0.73	3.56	-10.65	3	7	0	114	272.264	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.73	3.97	-44.36	4	7	1	115	273.272	4	↓ MOL2 SDF SMILES Flexibase

54414510

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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	4.52	-10.7	2	7	0	100	286.291	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.10	4.92	-44.45	3	7	1	101	287.299	5	↓ MOL2 SDF SMILES Flexibase

54414700

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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)	1.29	4.67	-9.11	3	7	0	114	286.291	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.29	4.85	-44.02	4	7	1	115	287.299	4	↓ MOL2 SDF SMILES Flexibase

54414701

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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)	1.29	4.67	-9.1	3	7	0	114	286.291	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.29	4.84	-44.03	4	7	1	115	287.299	4	↓ MOL2 SDF SMILES Flexibase

54414799

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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)	0.50	5.31	-10.13	2	7	0	105	286.291	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.50	5.82	-38.4	3	7	1	106	287.299	4	↓ MOL2 SDF SMILES Flexibase

54415338

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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)	0.78	4.18	-10.66	3	7	0	114	286.291	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.78	4.55	-41.27	4	7	1	115	287.299	4	↓ MOL2 SDF SMILES Flexibase

54415658

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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)	0.49	3.28	-11.16	4	8	0	126	287.279	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.49	3.69	-44.93	5	8	1	127	288.287	5	↓ MOL2 SDF SMILES Flexibase

54415866

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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)	1.41	5.52	-13.03	1	6	0	88	275.239	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.41	5.92	-50.16	2	6	1	89	276.247	4	↓ MOL2 SDF SMILES Flexibase

54416209

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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	6.63	-11.06	1	6	0	88	289.266	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.97	6.8	-49.85	2	6	1	89	290.274	4	↓ MOL2 SDF SMILES Flexibase

54416210

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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	6.63	-11.09	1	6	0	88	289.266	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.97	6.79	-49.8	2	6	1	89	290.274	4	↓ MOL2 SDF SMILES Flexibase

54416245

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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)	1.18	7.3	-12.6	0	6	0	79	289.266	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.18	7.81	-42.42	1	6	1	80	290.274	4	↓ MOL2 SDF SMILES Flexibase

54416642

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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)	1.46	6.13	-12.98	1	6	0	88	289.266	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.46	6.5	-47.03	2	6	1	89	290.274	4	↓ MOL2 SDF SMILES Flexibase

37099265

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37099266

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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)	1.74	3.42	-16.48	2	6	0	88	347.44	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.74	3.59	-48.61	3	6	1	89	348.448	5	↓ MOL2 SDF SMILES Flexibase

37099266

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37099265

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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)	1.74	3.42	-16.49	2	6	0	88	347.44	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.74	3.59	-49.03	3	6	1	89	348.448	5	↓ MOL2 SDF SMILES Flexibase

68876492

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.51	6.99	-20.13	1	5	0	62	325.412	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.51	7.41	-44.02	2	5	1	64	326.42	5	↓ MOL2 SDF SMILES Flexibase

57734453

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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)	0.65	3.55	-17.75	3	8	0	109	398.463	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.65	3.95	-46.89	4	8	1	111	399.471	11	↓ MOL2 SDF SMILES Flexibase

58132759

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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)	1.62	5.01	-21.38	0	7	0	80	391.493	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.62	6.34	-39.79	1	7	1	81	392.501	6	↓ MOL2 SDF SMILES Flexibase

58304879

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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)	2.34	7.22	-10.44	0	4	0	42	290.75	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.34	7.7	-33.07	1	4	1	44	291.758	4	↓ MOL2 SDF SMILES Flexibase

58333134

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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)	2.11	8.65	-15.04	0	4	0	36	297.402	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.11	9.07	-36.12	1	4	1	38	298.41	6	↓ MOL2 SDF SMILES Flexibase

58333384

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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	5.67	-23.05	3	7	0	100	396.491	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.19	6.08	-51.21	4	7	1	101	397.499	9	↓ MOL2 SDF SMILES Flexibase

58344141

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25405625
25405628

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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)	1.01	5.15	-15.85	1	6	0	79	371.462	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.01	5.56	-41.57	2	6	1	81	372.47	7	↓ MOL2 SDF SMILES Flexibase

58568361

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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)	2.42	7.55	-8.63	0	3	0	33	295.169	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.42	8.06	-32.66	1	3	1	34	296.177	3	↓ MOL2 SDF SMILES Flexibase

13678483

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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)	0.57	1.39	-22.08	2	6	0	88	305.359	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.57	1.46	-51.63	1	6	-1	90	304.351	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.57	1.66	-51.66	3	6	1	89	306.367	5	↓ MOL2 SDF SMILES Flexibase

13679973

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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)	0.97	2.26	-15.25	2	6	0	88	319.386	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.97	2.33	-39.43	1	6	-1	90	318.378	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.97	2.53	-45.22	3	6	1	89	320.394	5	↓ MOL2 SDF SMILES Flexibase

13682050

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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)	0.94	2.26	-14.67	2	6	0	88	319.386	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.94	2.35	-43.16	1	6	-1	90	318.378	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.94	2.54	-46.53	3	6	1	89	320.394	5	↓ MOL2 SDF SMILES Flexibase

13683444

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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)	0.97	2.25	-19.91	2	6	0	88	319.386	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.97	2.33	-49.52	1	6	-1	90	318.378	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.97	2.53	-49.38	3	6	1	89	320.394	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 4983
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 = 4983 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4983&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": "4983"        

    });
</script>

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