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)	0.78	4.62	-60.95	3	7	1	95	279.32	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.78	3.33	-14.65	2	7	0	90	278.312	4	↓ MOL2 SDF SMILES Flexibase

61701233

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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)	1.02	6.56	-61.72	2	7	1	86	293.347	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.02	5.27	-14.29	1	7	0	81	292.339	4	↓ MOL2 SDF SMILES Flexibase

52857895

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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	5.3	-13.92	1	5	0	53	340.221	3	↓ MOL2 SDF SMILES Flexibase

52857897

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Popular Name: ethyl ethyl

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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	6.07	-12.76	1	6	0	62	370.247	5	↓ MOL2 SDF SMILES Flexibase

52858589

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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)	0.80	4.2	-59.34	3	5	1	73	279.751	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.80	2.91	-14.1	2	5	0	68	278.743	3	↓ MOL2 SDF SMILES Flexibase

52858592

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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)	-0.13	0.96	-57.81	5	6	1	92	297.766	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.13	-0.33	-15.26	4	6	0	87	296.758	4	↓ MOL2 SDF SMILES Flexibase

52858610

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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)	1.05	6.78	-48.18	2	5	1	64	293.778	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.05	5.49	-7.03	1	5	0	59	292.77	3	↓ MOL2 SDF SMILES Flexibase

52858615

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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)	0.11	3.68	-48.73	4	6	1	83	311.793	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.11	2.39	-9.48	3	6	0	79	310.785	4	↓ MOL2 SDF SMILES Flexibase

52905870

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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)	0.78	4.1	-61.83	3	5	1	73	279.751	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.78	2.81	-16.67	2	5	0	68	278.743	3	↓ MOL2 SDF SMILES Flexibase

52905874

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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)	-0.16	0.4	-60.97	5	6	1	92	297.766	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.16	-0.9	-16.62	4	6	0	87	296.758	4	↓ MOL2 SDF SMILES Flexibase

52905934

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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)	1.02	6.69	-49.23	2	5	1	64	293.778	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.02	5.39	-8.28	1	5	0	59	292.77	3	↓ MOL2 SDF SMILES Flexibase

52905938

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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)	0.09	2.95	-49.63	4	6	1	83	311.793	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.09	1.66	-9.98	3	6	0	79	310.785	4	↓ MOL2 SDF SMILES Flexibase

19433438

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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)	1.06	6.15	-53.96	2	4	1	40	248.35	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.06	4.78	-9.9	1	4	0	36	247.342	4	↓ MOL2 SDF SMILES Flexibase

19453314

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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)	2.17	4.7	-22.94	0	6	0	61	353.488	5	↓ MOL2 SDF SMILES Flexibase

19999195

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4569025

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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)	1.04	1.89	-13.53	0	7	0	70	355.46	5	↓ MOL2 SDF SMILES Flexibase

19999197

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4569025

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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)	1.04	2.08	-19.64	0	7	0	70	355.46	5	↓ MOL2 SDF SMILES Flexibase

19999981

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10111606

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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)	0.80	2.57	-20.82	0	6	0	61	329.397	4	↓ MOL2 SDF SMILES Flexibase

19999988

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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)	1.57	4.2	-23.02	0	6	0	61	339.461	5	↓ MOL2 SDF SMILES Flexibase

20237051

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Popular Name: ethyl ethyl

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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)	1.15	3.64	-24.31	0	10	0	106	429.495	8	↓ MOL2 SDF SMILES Flexibase

20362795

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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)	1.70	3.29	-12.61	0	7	0	70	389.905	6	↓ MOL2 SDF SMILES Flexibase

36157763

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37716321

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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	3.62	-17.51	1	5	0	59	276.315	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.86	5.97	-58.02	2	5	1	61	277.323	3	↓ MOL2 SDF SMILES Flexibase

22729173

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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)	0.26	2.87	-21.97	1	7	0	87	339.417	5	↓ MOL2 SDF SMILES Flexibase

22732919

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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)	-0.53	1.42	-20.46	2	10	0	125	412.468	8	↓ MOL2 SDF SMILES Flexibase

13668716

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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)	0.85	3.99	-16.98	0	7	0	78	404.286	4	↓ MOL2 SDF SMILES Flexibase

13669093

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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)	0.43	3.83	-27.4	0	8	0	87	369.443	6	↓ MOL2 SDF SMILES Flexibase

13669149

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10111617

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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)	0.81	3.94	-19.45	0	7	0	78	377.825	4	↓ MOL2 SDF SMILES Flexibase

13669658

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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)	0.05	2.91	-28.06	0	8	0	87	355.416	5	↓ MOL2 SDF SMILES Flexibase

13670720

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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)	1.33	4.37	-24.32	0	7	0	78	394.28	4	↓ MOL2 SDF SMILES Flexibase

13670721

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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)	1.33	4.71	-17.27	0	7	0	78	394.28	4	↓ MOL2 SDF SMILES Flexibase

13671323

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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)	1.10	4.65	-33.74	0	7	0	78	373.862	4	↓ MOL2 SDF SMILES Flexibase

13671518

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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)	0.47	3.73	-27.53	0	8	0	87	369.443	6	↓ MOL2 SDF SMILES Flexibase

13672284

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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)	1.10	4.47	-20.83	0	7	0	78	373.862	4	↓ MOL2 SDF SMILES Flexibase

54841215

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Popular Name: tert-butyl tert-butyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.83	6.84	-14.11	1	7	0	86	344.415	5	↓ MOL2 SDF SMILES Flexibase

59015687

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44270124

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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)	1.91	6.53	-49.48	2	4	1	37	302.32	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.91	4.18	-9.6	1	4	0	36	301.312	4	↓ MOL2 SDF SMILES Flexibase

59015703

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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)	1.70	5.45	-46.26	2	5	1	46	298.794	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.70	3.1	-8.65	1	5	0	45	297.786	4	↓ MOL2 SDF SMILES Flexibase

59015745

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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)	2.74	7.83	-45.47	2	4	1	37	290.431	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.74	5.47	-7.31	1	4	0	36	289.423	4	↓ MOL2 SDF SMILES Flexibase

59015756

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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)	1.15	5.61	-49.27	2	4	1	37	252.313	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.15	3.26	-10.62	1	4	0	36	251.305	3	↓ MOL2 SDF SMILES Flexibase

59015763

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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)	2.07	6.73	-47.86	2	4	1	37	282.795	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.07	4.38	-8.48	1	4	0	36	281.787	3	↓ MOL2 SDF SMILES Flexibase

59015769

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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)	2.32	6.61	-49.24	2	4	1	37	303.213	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.32	4.27	-9.37	1	4	0	36	302.205	3	↓ MOL2 SDF SMILES Flexibase

59015838

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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	6.62	-46.67	2	4	1	37	360.219	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.12	4.28	-7.39	1	4	0	36	359.211	3	↓ MOL2 SDF SMILES Flexibase

59015932

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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)	2.09	6.76	-48.16	2	4	1	37	282.795	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	4.4	-9.46	1	4	0	36	281.787	3	↓ MOL2 SDF SMILES Flexibase

59016023

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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)	2.03	7.57	-45.37	2	4	1	37	276.404	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.03	5.21	-7.41	1	4	0	36	275.396	4	↓ MOL2 SDF SMILES Flexibase

59016033

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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	7.42	-45.55	2	4	1	37	276.404	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.55	5.07	-7.34	1	4	0	36	275.396	4	↓ MOL2 SDF SMILES Flexibase

59016057

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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)	1.93	6.52	-48.29	2	4	1	37	302.32	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.93	4.18	-8.42	1	4	0	36	301.312	4	↓ MOL2 SDF SMILES Flexibase

59016109

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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)	1.08	4.13	-47.56	2	6	1	55	294.375	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.08	1.78	-9.88	1	6	0	54	293.367	5	↓ MOL2 SDF SMILES Flexibase

13673314

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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)	0.80	4.33	-17.29	0	7	0	78	404.286	4	↓ MOL2 SDF SMILES Flexibase

13673912

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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)	0.84	4.68	-31.61	0	7	0	78	353.444	4	↓ MOL2 SDF SMILES Flexibase

13674161

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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)	0.70	3.21	-22.94	0	8	0	87	389.861	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 4123
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 = 4123 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4123&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": "4123"        

    });
</script>

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