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)	0.56	5.61	-46.63	0	7	-1	86	291.283	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.56	6.3	-33.16	1	7	0	87	292.291	4	↓ MOL2 SDF SMILES Flexibase

36864944

Analogs

34939109
34939110
34939111
34939112
34939118

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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)	2.54	3.85	-54.09	4	5	1	75	276.36	3	↓ MOL2 SDF SMILES Flexibase

36864945

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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)	2.54	3.8	-51.81	4	5	1	75	276.36	3	↓ MOL2 SDF SMILES Flexibase

36964395

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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)	2.84	6.5	-11.05	1	4	0	47	286.356	2	↓ MOL2 SDF SMILES Flexibase

36964396

Analogs

37116949

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Popular Name: isopentylBLAH isopentylBLAH

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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)	3.12	6.63	-9.29	1	4	0	47	260.337	3	↓ MOL2 SDF SMILES Flexibase

36964397

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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)	3.46	7.07	-9.6	1	4	0	47	284.29	1	↓ MOL2 SDF SMILES Flexibase

36964398

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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)	3.98	7.52	-9.18	1	4	0	47	300.745	1	↓ MOL2 SDF SMILES Flexibase

36964399

Analogs

34939123
34939534
34939535

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Popular Name: tert-butylBLAH tert-butylBLAH

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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	5.71	-9.07	1	4	0	47	246.31	1	↓ MOL2 SDF SMILES Flexibase

36964400

Analogs

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Popular Name: cyclobutylBLAH cyclobutylBLAH

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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)	1.93	5.95	-9.01	1	4	0	47	244.294	1	↓ MOL2 SDF SMILES Flexibase

36964401

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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	5.89	-9.41	1	4	0	47	244.294	1	↓ MOL2 SDF SMILES Flexibase

36964402

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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	6.14	-9.33	1	4	0	47	244.294	1	↓ MOL2 SDF SMILES Flexibase

36964403

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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	6.14	-9.31	1	4	0	47	244.294	1	↓ MOL2 SDF SMILES Flexibase

36964404

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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	5.89	-9.42	1	4	0	47	244.294	1	↓ MOL2 SDF SMILES Flexibase

36964405

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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)	4.09	7.61	-8.54	1	4	0	47	345.196	1	↓ MOL2 SDF SMILES Flexibase

36964406

Analogs

34939122
34939123
34939261

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Popular Name: propylBLAH propylBLAH

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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	5.34	-9.36	1	4	0	47	232.283	2	↓ MOL2 SDF SMILES Flexibase

36964407

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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)	4.38	8.1	-8.89	1	4	0	47	392.196	1	↓ MOL2 SDF SMILES Flexibase

36964408

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Popular Name: 2-pyridylBLAH 2-pyridylBLAH

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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)	2.15	5.16	-9.95	1	5	0	60	267.288	1	↓ MOL2 SDF SMILES Flexibase

36964409

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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)	1.47	3.28	-10.32	1	6	0	73	268.276	1	↓ MOL2 SDF SMILES Flexibase

36964410

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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)	2.82	5.97	-9.47	1	5	0	60	270.288	1	↓ MOL2 SDF SMILES Flexibase

36964411

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Popular Name: cyclohexylBLAH cyclohexylBLAH

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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)	3.18	7.03	-8.48	1	4	0	47	272.348	1	↓ MOL2 SDF SMILES Flexibase

36964412

Analogs

34939122
34939261

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Popular Name: isobutylBLAH isobutylBLAH

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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)	2.59	5.69	-9.38	1	4	0	47	246.31	2	↓ MOL2 SDF SMILES Flexibase

36964413

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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)	1.63	4.13	-8.16	1	5	0	56	260.293	1	↓ MOL2 SDF SMILES Flexibase

36964414

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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)	1.63	4.07	-10.92	1	5	0	56	260.293	1	↓ MOL2 SDF SMILES Flexibase

36964415

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.68	4.72	-11.78	1	6	0	65	270.292	1	↓ MOL2 SDF SMILES Flexibase

36964474

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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)	0.59	6.63	-46.84	0	6	-1	76	261.257	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.59	7.07	-38.36	1	6	0	78	262.265	2	↓ MOL2 SDF SMILES Flexibase

36964475

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.86	7.12	-44.27	0	6	-1	76	275.284	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.86	7.56	-46.04	1	6	0	78	276.292	3	↓ MOL2 SDF SMILES Flexibase

54435044

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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)	2.33	5.4	-9.13	1	5	0	56	276.336	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.33	5.22	-30.51	2	5	1	58	277.344	5	↓ MOL2 SDF SMILES Flexibase

62575501

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Popular Name: methyl methyl

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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)	3.33	11.67	-15.41	0	10	0	115	480.473	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.33	12.41	-38.04	1	10	1	116	481.481	7	↓ MOL2 SDF SMILES Flexibase

54701365

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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)	1.81	2.51	-9.09	2	5	0	67	262.309	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.81	2.25	-28.22	3	5	1	69	263.317	2	↓ MOL2 SDF SMILES Flexibase

62778024

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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)	1.61	3.42	-11.33	2	6	0	76	256.265	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.61	3.26	-33.02	3	6	1	77	257.273	1	↓ MOL2 SDF SMILES Flexibase

62842281

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34939124

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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)	1.72	4.9	-51.12	3	5	1	64	288.371	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.72	4.67	-95.91	4	5	2	65	289.379	1	↓ MOL2 SDF SMILES Flexibase

62868860

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34939116
34939117

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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)	1.72	5.07	-45.88	3	5	1	64	288.371	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.72	4.79	-99.29	4	5	2	65	289.379	1	↓ MOL2 SDF SMILES Flexibase

62868861

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34939116
34939117

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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)	1.72	5.09	-46.23	3	5	1	64	288.371	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.72	4.79	-99.26	4	5	2	65	289.379	1	↓ MOL2 SDF SMILES Flexibase

62914790

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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)	1.80	4.38	-47.42	3	5	1	64	274.344	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.80	4.08	-99.96	4	5	2	65	275.352	1	↓ MOL2 SDF SMILES Flexibase

62914791

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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)	1.80	4.52	-45.18	3	5	1	64	274.344	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.80	4.15	-100.79	4	5	2	65	275.352	1	↓ MOL2 SDF SMILES Flexibase

62914792

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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)	2.12	5.09	-48.2	3	5	1	64	288.371	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.12	4.31	-100.38	4	5	2	65	289.379	2	↓ MOL2 SDF SMILES Flexibase

62914793

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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)	2.12	4.79	-45.84	3	5	1	64	288.371	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.12	4.43	-100.6	4	5	2	65	289.379	2	↓ MOL2 SDF SMILES Flexibase

62946647

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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)	1.86	3.07	-10.45	3	6	0	86	282.303	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.86	2.9	-30.05	4	6	1	87	283.311	1	↓ MOL2 SDF SMILES Flexibase

63012035

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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)	1.09	5.02	-45.22	2	5	1	52	248.306	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.09	2.57	-9.65	1	5	0	50	247.298	2	↓ MOL2 SDF SMILES Flexibase

63012036

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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	5.88	-45.81	2	5	1	52	262.333	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.50	3.39	-9.27	1	5	0	50	261.325	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.50	5.69	-101.59	3	5	2	53	263.341	3	↓ MOL2 SDF SMILES Flexibase

41071481

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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)	0.49	4.67	-46.07	1	7	-1	97	277.256	4	↓ MOL2 SDF SMILES Flexibase

70201265

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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)	0.81	3.5	-51.48	4	5	1	75	262.333	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.81	3.31	-94	5	5	2	76	263.341	4	↓ MOL2 SDF SMILES Flexibase

70311517

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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	3.44	-56.08	4	5	1	75	262.333	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.94	3.25	-106.42	5	5	2	76	263.341	3	↓ MOL2 SDF SMILES Flexibase

70311518

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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	3.44	-52.85	4	5	1	75	262.333	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.94	3.25	-106.43	5	5	2	76	263.341	3	↓ MOL2 SDF SMILES Flexibase

37311598

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Popular Name: 4-BLAHylphenol 4-BLAHylphenol

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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)	2.82	4.15	-11.01	2	5	0	67	282.299	1	↓ MOL2 SDF SMILES Flexibase

37311599

Analogs

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Popular Name: 3-BLAHylphenol 3-BLAHylphenol

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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	4.14	-12.09	2	5	0	67	282.299	1	↓ MOL2 SDF SMILES Flexibase

37311600

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Popular Name: 2-BLAHylphenol 2-BLAHylphenol

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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)	3.03	4.54	-11.74	2	5	0	67	282.299	1	↓ MOL2 SDF SMILES Flexibase

37330541

Analogs

34939116
34939117
34939122
34939124

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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)	1.52	4.58	-47.91	3	5	1	64	262.333	4	↓ MOL2 SDF SMILES Flexibase

37599399

Analogs

34939116
34939117

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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)	1.62	5.38	-47.83	3	5	1	64	274.344	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 21922
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 = 21922 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=21922&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": "21922"        

    });
</script>

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