ZINC 12

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ZINC Item

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38735424

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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)	2.80	10.19	-35.47	1	7	0	82	423.494	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.80	10.63	-49	2	7	1	84	424.502	7	↓ MOL2 SDF SMILES Flexibase

38735427

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.13	11.27	-25.58	1	5	0	56	379.485	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.13	11.71	-39.3	2	5	1	57	380.493	5	↓ MOL2 SDF SMILES Flexibase

38735432

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.82	11.86	-25.1	1	5	0	56	393.512	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.82	12.3	-38.85	2	5	1	57	394.52	6	↓ MOL2 SDF SMILES Flexibase

38735437

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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)	3.21	10.44	-28.08	1	6	0	73	393.468	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.21	10.88	-42.75	2	6	1	74	394.476	6	↓ MOL2 SDF SMILES Flexibase

38735450

Analogs

38735575

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.36	11.04	-25.17	1	5	0	56	399.903	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.36	11.48	-39.44	2	5	1	57	400.911	5	↓ MOL2 SDF SMILES Flexibase

38735454

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.18	10.95	-27.96	1	5	0	56	419.428	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.18	11.39	-41.82	2	5	1	57	420.436	6	↓ MOL2 SDF SMILES Flexibase

38735458

Analogs

38735462
38735550
38735553

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.50	11.89	-25.48	1	5	0	56	393.512	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.50	12.33	-39.44	2	5	1	57	394.52	5	↓ MOL2 SDF SMILES Flexibase

38735462

Analogs

38735550
38735553
38735458

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.50	11.85	-25.33	1	5	0	56	393.512	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.50	12.29	-39.19	2	5	1	57	394.52	5	↓ MOL2 SDF SMILES Flexibase

38735467

Analogs

38735471

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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)	3.83	10.59	-25.03	1	5	0	56	383.448	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.83	11.03	-39.67	2	5	1	57	384.456	5	↓ MOL2 SDF SMILES Flexibase

38735471

Analogs

38735467

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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)	3.83	10.56	-24.91	1	5	0	56	383.448	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.83	11	-39.55	2	5	1	57	384.456	5	↓ MOL2 SDF SMILES Flexibase

38735474

Analogs

38735477

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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)	5.75	13.73	-23.41	1	5	0	56	435.593	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.75	14.17	-37.22	2	5	1	57	436.601	6	↓ MOL2 SDF SMILES Flexibase

38735477

Analogs

38735474

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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)	5.75	13.7	-23.28	1	5	0	56	435.593	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.75	14.13	-37.09	2	5	1	57	436.601	6	↓ MOL2 SDF SMILES Flexibase

38735486

Analogs

38735489
38735550
38735553

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.50	11.77	-25.6	1	5	0	56	393.512	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.50	12.21	-39.35	2	5	1	57	394.52	5	↓ MOL2 SDF SMILES Flexibase

38735489

Analogs

38735550
38735553
38735486

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.50	11.74	-25.33	1	5	0	56	393.512	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.50	12.17	-39.27	2	5	1	57	394.52	5	↓ MOL2 SDF SMILES Flexibase

38735492

Analogs

38735495
38735505
38735508

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.47	11.81	-25.12	1	5	0	56	393.512	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.47	12.25	-39.03	2	5	1	57	394.52	5	↓ MOL2 SDF SMILES Flexibase

38735495

Analogs

38735505
38735508
38735492

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.47	11.78	-24.9	1	5	0	56	393.512	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.47	12.22	-38.77	2	5	1	57	394.52	5	↓ MOL2 SDF SMILES Flexibase

38735498

Analogs

38735502
38735557
38735560

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.10	10.76	-26.17	1	6	0	65	409.511	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.10	11.2	-40.33	2	6	1	67	410.519	7	↓ MOL2 SDF SMILES Flexibase

38735502

Analogs

38735557
38735560
38735498

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.10	10.73	-25.47	1	6	0	65	409.511	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.10	11.17	-39.63	2	6	1	67	410.519	7	↓ MOL2 SDF SMILES Flexibase

38735505

Analogs

38735508
38735495
38735492

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.50	11.93	-24.94	1	5	0	56	393.512	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.50	12.37	-38.9	2	5	1	57	394.52	5	↓ MOL2 SDF SMILES Flexibase

38735508

Analogs

38735495
38735505
38735492

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.50	11.9	-24.81	1	5	0	56	393.512	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.50	12.34	-38.71	2	5	1	57	394.52	5	↓ MOL2 SDF SMILES Flexibase

38735511

Analogs

38735538

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.13	11.32	-25.07	1	5	0	56	379.485	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.13	11.76	-38.8	2	5	1	57	380.493	5	↓ MOL2 SDF SMILES Flexibase

38735513

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)	3.35	10.36	-29.2	1	6	0	65	395.484	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.35	10.79	-42.23	2	6	1	67	396.492	6	↓ MOL2 SDF SMILES Flexibase

38735517

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)	4.13	11.17	-25.74	1	5	0	56	379.485	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.13	11.61	-39.38	2	5	1	57	380.493	5	↓ MOL2 SDF SMILES Flexibase

38735520

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)	3.94	10.47	-28.01	1	5	0	56	385.876	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.94	10.91	-41.11	2	5	1	57	386.884	5	↓ MOL2 SDF SMILES Flexibase

38735534

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)	3.96	10.45	-23.83	1	5	0	56	385.876	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.96	10.89	-37.92	2	5	1	57	386.884	5	↓ MOL2 SDF SMILES Flexibase

38735538

Analogs

38735511

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.11	11.2	-25.29	1	5	0	56	379.485	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.11	11.64	-38.92	2	5	1	57	380.493	5	↓ MOL2 SDF SMILES Flexibase

38735542

Analogs

38735546

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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)	3.71	10.96	-29	1	6	0	65	409.511	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.71	11.4	-42.28	2	6	1	67	410.519	6	↓ MOL2 SDF SMILES Flexibase

38735546

Analogs

38735542

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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)	3.71	10.93	-28.96	1	6	0	65	409.511	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.71	11.37	-42.12	2	6	1	67	410.519	6	↓ MOL2 SDF SMILES Flexibase

38735550

Analogs

38735553
38735458
38735462
38735486
38735489

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.10	11.22	-25.29	1	5	0	56	379.485	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.10	11.66	-39.22	2	5	1	57	380.493	5	↓ MOL2 SDF SMILES Flexibase

38735553

Analogs

38735458
38735462
38735486
38735489
38735550

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.10	11.19	-25.41	1	5	0	56	379.485	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.10	11.63	-39.21	2	5	1	57	380.493	5	↓ MOL2 SDF SMILES Flexibase

38735557

Analogs

38735560
38735498
38735502

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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)	3.73	9.81	-26.31	1	6	0	65	395.484	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.73	10.24	-40.59	2	6	1	67	396.492	6	↓ MOL2 SDF SMILES Flexibase

38735560

Analogs

38735498
38735502
38735557

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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)	3.73	9.79	-26.18	1	6	0	65	395.484	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.73	10.22	-40.36	2	6	1	67	396.492	6	↓ MOL2 SDF SMILES Flexibase

38735563

Analogs

38735567

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.32	11.03	-26.34	1	5	0	56	399.903	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.32	11.49	-40.39	2	5	1	57	400.911	5	↓ MOL2 SDF SMILES Flexibase

38735567

Analogs

38735563

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.32	11.01	-23.25	1	5	0	56	399.903	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.32	11.45	-37.73	2	5	1	57	400.911	5	↓ MOL2 SDF SMILES Flexibase

38735571

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38735573

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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)	4.30	11.05	-27.58	1	5	0	56	399.903	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.30	11.49	-41.02	2	5	1	57	400.911	5	↓ MOL2 SDF SMILES Flexibase

38735573

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38735571

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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)	4.30	11.03	-27.53	1	5	0	56	399.903	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.30	11.47	-40.94	2	5	1	57	400.911	5	↓ MOL2 SDF SMILES Flexibase

38735575

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38735450

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.74	11.61	-25.24	1	5	0	56	413.93	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.74	12.05	-39.54	2	5	1	57	414.938	5	↓ MOL2 SDF SMILES Flexibase

38735661

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.79	11.3	-22.99	1	5	0	56	413.93	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.79	11.74	-37.24	2	5	1	57	414.938	5	↓ MOL2 SDF SMILES Flexibase

38735720

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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	10	-30.06	1	5	0	56	369.421	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.42	10.44	-42.98	2	5	1	57	370.429	5	↓ MOL2 SDF SMILES Flexibase

38735730

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38735733

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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)	3.79	10.59	-29.79	1	5	0	56	383.448	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.79	11.03	-43.01	2	5	1	57	384.456	5	↓ MOL2 SDF SMILES Flexibase

38735733

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38735730

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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)	3.79	10.57	-29.74	1	5	0	56	383.448	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.79	11.01	-42.86	2	5	1	57	384.456	5	↓ MOL2 SDF SMILES Flexibase

38735736

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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)	3.56	10.07	-29.27	1	5	0	56	387.411	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.56	10.51	-43.1	2	5	1	57	388.419	5	↓ MOL2 SDF SMILES Flexibase

38735746

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38735748

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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)	3.81	10.59	-27.21	1	5	0	56	383.448	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.81	11.03	-41.27	2	5	1	57	384.456	5	↓ MOL2 SDF SMILES Flexibase

38735748

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38735746

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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)	3.81	10.57	-23.53	1	5	0	56	383.448	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.81	11	-38.07	2	5	1	57	384.456	5	↓ MOL2 SDF SMILES Flexibase

38735756

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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	10.01	-25.52	1	5	0	56	369.421	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.47	10.45	-39.98	2	5	1	57	370.429	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 599604
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 = 599604 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=599604&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": "599604"        

    });
</script>

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