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)	0.92	4.14	-43.4	3	5	1	70	298.432	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.92	2.95	-16.95	2	5	0	65	297.424	5	↓ MOL2 SDF SMILES Flexibase

35018115

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35018116
35018117
35018118
42858577
42858580

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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)	3.02	8.42	-40.02	2	4	1	50	310.487	5	↓ MOL2 SDF SMILES Flexibase

35018116

Analogs

35018117
35018118
42858577
42858580
42858583

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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)	3.02	8.4	-38.58	2	4	1	50	310.487	5	↓ MOL2 SDF SMILES Flexibase

35018117

Analogs

35018118
42858577
42858580
42858583
42858585

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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)	3.02	8.82	-38.69	2	4	1	50	310.487	5	↓ MOL2 SDF SMILES Flexibase

35018118

Analogs

42858577
42858580
42858583
42858585
35018115

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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)	3.02	8.63	-38.68	2	4	1	50	310.487	5	↓ MOL2 SDF SMILES Flexibase

35018121

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35018122
35018123
35018124
37032366
37032367

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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)	2.78	7.92	-39.69	2	4	1	50	296.46	5	↓ MOL2 SDF SMILES Flexibase

35018122

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35018123
35018124
37032366
37032367
37032368

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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)	2.78	8.12	-38.37	2	4	1	50	296.46	5	↓ MOL2 SDF SMILES Flexibase

35018123

Analogs

35018124
37032366
37032367
37032368
37032369

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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)	2.78	8.11	-38.64	2	4	1	50	296.46	5	↓ MOL2 SDF SMILES Flexibase

35018124

Analogs

37032366
37032367
37032368
37032369
52333397

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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)	2.78	7.93	-38.43	2	4	1	50	296.46	5	↓ MOL2 SDF SMILES Flexibase

35018182

Analogs

45042720
48401041

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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)	2.31	7.87	-40.4	2	4	1	50	296.46	5	↓ MOL2 SDF SMILES Flexibase

37092464

Analogs

20091060

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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	7.89	-36.15	2	2	1	29	307.405	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.39	7.2	-5.89	1	2	0	25	306.397	4	↓ MOL2 SDF SMILES Flexibase

37092465

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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	7.66	-37.94	2	2	1	29	307.405	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.39	6.6	-5.06	1	2	0	25	306.397	4	↓ MOL2 SDF SMILES Flexibase

37099283

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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)	3.17	7.24	-35.83	2	2	1	29	293.378	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.17	6.57	-5.27	1	2	0	25	292.37	4	↓ MOL2 SDF SMILES Flexibase

37099284

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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)	3.17	7.38	-33.72	2	2	1	29	293.378	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.17	6.68	-4.02	1	2	0	25	292.37	4	↓ MOL2 SDF SMILES Flexibase

37099551

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20091060

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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)	3.86	8.07	-31.47	2	2	1	29	307.405	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.86	7.3	-5.8	1	2	0	25	306.397	4	↓ MOL2 SDF SMILES Flexibase

37099552

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20091060

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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)	3.86	7.82	-31.44	2	2	1	29	307.405	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.86	7.23	-5.71	1	2	0	25	306.397	4	↓ MOL2 SDF SMILES Flexibase

37099553

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20091060

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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)	3.86	7.69	-30.8	2	2	1	29	307.405	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.86	7.38	-6.84	1	2	0	25	306.397	4	↓ MOL2 SDF SMILES Flexibase

37099554

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20091060

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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)	3.86	7.83	-32.62	2	2	1	29	307.405	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.86	7.28	-6.09	1	2	0	25	306.397	4	↓ MOL2 SDF SMILES Flexibase

37100011

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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)	3.64	7.43	-30.91	2	2	1	29	293.378	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.64	6.67	-5.05	1	2	0	25	292.37	4	↓ MOL2 SDF SMILES Flexibase

37100012

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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)	3.64	7.26	-31.1	2	2	1	29	293.378	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.64	6.65	-5.28	1	2	0	25	292.37	4	↓ MOL2 SDF SMILES Flexibase

37100013

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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)	3.64	7.05	-30.83	2	2	1	29	293.378	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.64	6.85	-5.95	1	2	0	25	292.37	4	↓ MOL2 SDF SMILES Flexibase

37100014

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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)	3.64	7.2	-31.93	2	2	1	29	293.378	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.64	6.71	-5.29	1	2	0	25	292.37	4	↓ MOL2 SDF SMILES Flexibase

54826253

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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)	1.94	5.41	-48.8	2	3	1	53	236.364	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.94	4.33	-12.73	1	3	0	49	235.356	3	↓ MOL2 SDF SMILES Flexibase

54826254

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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	5.64	-43.46	2	3	1	53	236.364	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.94	4.61	-11.01	1	3	0	49	235.356	3	↓ MOL2 SDF SMILES Flexibase

54826255

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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	5.63	-40.22	2	3	1	53	236.364	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.94	4.43	-6.88	1	3	0	49	235.356	3	↓ MOL2 SDF SMILES Flexibase

54826256

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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	5.42	-44.22	2	3	1	53	236.364	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.94	4.3	-9.09	1	3	0	49	235.356	3	↓ MOL2 SDF SMILES Flexibase

52345287

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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	7.18	-90.9	3	3	2	34	269.458	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	3.25	-3.05	1	3	0	28	267.442	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	5.74	-32.38	2	3	1	29	268.45	5	↓ MOL2 SDF SMILES Flexibase

52345288

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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)	2.25	8.04	-90.4	3	3	2	34	283.485	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.25	4.15	-3.73	1	3	0	28	281.469	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.25	6.66	-31.73	2	3	1	29	282.477	6	↓ MOL2 SDF SMILES Flexibase

52345289

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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)	2.76	8.79	-91.98	3	3	2	34	297.512	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.76	4.92	-3.63	1	3	0	28	295.496	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.76	7.43	-31.72	2	3	1	29	296.504	7	↓ MOL2 SDF SMILES Flexibase

52345290

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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)	2.55	8.58	-89.28	3	3	2	34	297.512	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.55	4.86	-2.71	1	3	0	28	295.496	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.55	7.34	-32.19	2	3	1	29	296.504	6	↓ MOL2 SDF SMILES Flexibase

52345306

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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)	3.06	8.99	-88.1	3	3	2	34	311.539	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.06	5.26	-2.53	1	3	0	28	309.523	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.06	7.75	-32.04	2	3	1	29	310.531	6	↓ MOL2 SDF SMILES Flexibase

52345307

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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)	3.00	9.49	-92.49	3	3	2	34	311.539	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.00	5.63	-2.72	1	3	0	28	309.523	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.00	8.12	-32.26	2	3	1	29	310.531	7	↓ MOL2 SDF SMILES Flexibase

52345405

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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)	1.50	5.31	-96.18	4	3	2	45	255.431	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.50	2.42	-3.45	2	3	0	42	253.415	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.50	4.9	-32.01	3	3	1	43	254.423	4	↓ MOL2 SDF SMILES Flexibase

52345502

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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)	2.56	7.8	-91.54	3	3	2	34	283.485	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.56	4.04	-3.18	1	3	0	28	281.469	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.56	6.34	-32.82	2	3	1	29	282.477	6	↓ MOL2 SDF SMILES Flexibase

52345503

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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)	2.94	8.65	-91.03	3	3	2	34	297.512	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.94	7.28	-32.59	2	3	1	29	296.504	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.94	4.97	-2.94	1	3	0	28	295.496	7	↓ MOL2 SDF SMILES Flexibase

52345504

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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)	3.44	9.41	-92.53	3	3	2	34	311.539	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.44	5.53	-3.56	1	3	0	28	309.523	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.44	8.04	-32.17	2	3	1	29	310.531	8	↓ MOL2 SDF SMILES Flexibase

52345505

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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)	3.24	9.19	-89.86	3	3	2	34	311.539	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.24	5.65	-2.76	1	3	0	28	309.523	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.24	7.96	-32.59	2	3	1	29	310.531	7	↓ MOL2 SDF SMILES Flexibase

52345588

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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	5.92	-96.75	4	3	2	45	269.458	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.19	3.21	-4.56	2	3	0	42	267.442	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	5.51	-32.42	3	3	1	43	268.45	5	↓ MOL2 SDF SMILES Flexibase

52419200

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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	6.78	-89.73	3	3	2	34	255.431	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.11	5.35	-31.37	2	3	1	29	254.423	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.11	2.81	-4.16	1	3	0	28	253.415	5	↓ MOL2 SDF SMILES Flexibase

52419201

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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)	2.48	7.65	-89.34	3	3	2	34	269.458	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	6.27	-31.1	2	3	1	29	268.45	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	3.74	-3.93	1	3	0	28	267.442	6	↓ MOL2 SDF SMILES Flexibase

52419202

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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)	2.98	8.39	-90.89	3	3	2	34	283.485	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.98	7.04	-31.11	2	3	1	29	282.477	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.98	4.5	-3.82	1	3	0	28	281.469	7	↓ MOL2 SDF SMILES Flexibase

52419203

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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)	2.78	8.18	-88.38	3	3	2	34	283.485	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.78	6.96	-30.93	2	3	1	29	282.477	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.78	4.44	-3.74	1	3	0	28	281.469	6	↓ MOL2 SDF SMILES Flexibase

52419223

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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)	3.29	8.61	-86.98	3	3	2	34	297.512	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.29	7.35	-30.88	2	3	1	29	296.504	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.29	4.82	-3.61	1	3	0	28	295.496	6	↓ MOL2 SDF SMILES Flexibase

52419224

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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)	3.23	9.1	-91.38	3	3	2	34	297.512	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.23	7.73	-31.06	2	3	1	29	296.504	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.23	5.33	-3.56	1	3	0	28	295.496	7	↓ MOL2 SDF SMILES Flexibase

52419333

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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)	1.73	4.92	-95.09	4	3	2	45	241.404	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.73	1.97	-3.6	2	3	0	42	239.388	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.73	4.51	-31.79	3	3	1	43	240.396	4	↓ MOL2 SDF SMILES Flexibase

52419969

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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)	2.48	7.01	-88.34	3	3	2	34	269.458	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	5.57	-30.78	2	3	1	29	268.45	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	3.39	-3.51	1	3	0	28	267.442	6	↓ MOL2 SDF SMILES Flexibase

52419970

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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)	2.86	7.87	-87.83	3	3	2	34	283.485	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.86	6.5	-30.14	2	3	1	29	282.477	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.86	4.34	-4.57	1	3	0	28	281.469	7	↓ MOL2 SDF SMILES Flexibase

52419971

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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)	3.36	8.62	-89.37	3	3	2	34	297.512	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.36	7.26	-30.2	2	3	1	29	296.504	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.36	5.12	-4.39	1	3	0	28	295.496	8	↓ MOL2 SDF SMILES Flexibase

52419972

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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)	3.16	8.4	-86.78	3	3	2	34	297.512	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.16	7.17	-30.5	2	3	1	29	296.504	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.16	4.99	-3.09	1	3	0	28	295.496	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 8687
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 = 8687 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=8687&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": "8687"        

    });
</script>

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