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)	1.05	5.52	-89	3	2	2	21	184.327	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.05	3.07	-38.66	2	2	1	20	183.319	1	↓ MOL2 SDF SMILES Flexibase

54956921

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39320992
39320994

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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)	0.73	4.29	-91.65	3	2	2	21	156.273	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.73	1.9	-37.99	2	2	1	20	155.265	0	↓ MOL2 SDF SMILES Flexibase

65493182

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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)	1.64	8.58	-76.89	4	5	2	61	263.389	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.64	8.15	-42.68	3	5	1	59	262.381	1	↓ MOL2 SDF SMILES Flexibase

65493593

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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)	1.58	7.57	-44.95	1	5	1	43	291.419	3	↓ MOL2 SDF SMILES Flexibase

65495746

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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)	1.50	10.62	-86.95	2	5	2	42	349.519	5	↓ MOL2 SDF SMILES Flexibase

65496250

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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)	1.99	9.64	-41.76	1	6	1	46	336.435	2	↓ MOL2 SDF SMILES Flexibase

65496712

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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)	1.25	8.46	-53.63	1	4	1	49	284.383	1	↓ MOL2 SDF SMILES Flexibase

65498405

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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)	-0.10	4.75	-89.48	3	5	2	45	296.459	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.10	3.4	-44.37	2	5	1	40	295.451	3	↓ MOL2 SDF SMILES Flexibase

65501979

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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)	2.38	10.45	-51.44	1	5	1	51	345.463	5	↓ MOL2 SDF SMILES Flexibase

65504073

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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)	0.32	5.07	-45.42	1	6	1	60	313.447	2	↓ MOL2 SDF SMILES Flexibase

65506438

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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)	1.22	9.38	-51.39	1	5	1	45	342.463	3	↓ MOL2 SDF SMILES Flexibase

65507044

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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)	0.83	5.32	-43.1	1	4	1	34	213.301	1	↓ MOL2 SDF SMILES Flexibase

65508650

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.34	6.91	-45.31	1	4	1	42	309.455	2	↓ MOL2 SDF SMILES Flexibase

65526071

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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)	2.06	5.84	-46.42	2	5	1	54	305.398	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.06	6.79	-81.16	1	5	0	57	304.39	2	↓ MOL2 SDF SMILES Flexibase

65526272

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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)	1.89	11.9	-51.3	1	6	1	55	384.548	2	↓ MOL2 SDF SMILES Flexibase

65526349

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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)	3.08	7.12	-44.5	2	5	1	50	344.266	1	↓ MOL2 SDF SMILES Flexibase

65526602

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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	8.86	-44.39	1	4	1	34	303.426	4	↓ MOL2 SDF SMILES Flexibase

65527334

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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)	-0.30	2.8	-86.57	4	4	2	49	230.352	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.30	0.18	-33.14	3	4	1	48	229.344	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.30	0.54	-37.18	3	4	1	48	229.344	3	↓ MOL2 SDF SMILES Flexibase

65527545

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44526182

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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)	1.26	5.26	-45.8	1	5	1	45	302.464	2	↓ MOL2 SDF SMILES Flexibase

65527649

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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)	2.15	10.02	-44.53	1	4	1	42	333.427	4	↓ MOL2 SDF SMILES Flexibase

65528075

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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)	0.91	8.82	-50.89	1	6	1	60	347.483	4	↓ MOL2 SDF SMILES Flexibase

65528609

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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)	1.53	5.37	-48.27	1	6	1	60	355.48	4	↓ MOL2 SDF SMILES Flexibase

65528611

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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)	0.87	5.8	-52.53	2	8	1	89	343.411	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.87	6.61	-70.32	1	8	0	91	342.403	2	↓ MOL2 SDF SMILES Flexibase

65529894

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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)	0.95	8.04	-43	3	6	1	83	273.364	1	↓ MOL2 SDF SMILES Flexibase

65529977

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.46	7.25	-51.39	1	6	1	64	355.462	1	↓ MOL2 SDF SMILES Flexibase

65530696

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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)	1.48	5.26	-42.78	2	4	1	45	269.409	3	↓ MOL2 SDF SMILES Flexibase

65530720

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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	5.33	-47.55	1	6	1	60	355.48	4	↓ MOL2 SDF SMILES Flexibase

65530771

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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)	2.04	8.86	-51.83	2	6	1	63	360.478	5	↓ MOL2 SDF SMILES Flexibase

65534780

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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)	0.75	7.89	-45.16	1	5	1	41	303.43	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.75	8.22	-90.05	2	5	2	42	304.438	2	↓ MOL2 SDF SMILES Flexibase

65536363

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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)	1.92	8.67	-51.82	1	6	1	55	348.858	1	↓ MOL2 SDF SMILES Flexibase

67431704

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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)	2.26	7.3	-49.08	2	4	1	42	338.475	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.26	9.8	-111.97	3	4	2	43	339.483	2	↓ MOL2 SDF SMILES Flexibase

67432572

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44513082

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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)	1.17	6.52	-49.08	2	4	1	41	248.35	1	↓ MOL2 SDF SMILES Flexibase

67434773

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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	5.2	-50.11	2	4	1	54	350.291	2	↓ MOL2 SDF SMILES Flexibase

67446671

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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)	2.41	6.51	-45.98	3	4	1	49	288.415	2	↓ MOL2 SDF SMILES Flexibase

67446825

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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)	0.36	5.92	-51.08	2	5	1	58	290.387	1	↓ MOL2 SDF SMILES Flexibase

67447127

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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)	2.02	8.85	-89	3	5	2	55	348.878	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	6.36	-47.31	2	5	1	54	347.87	2	↓ MOL2 SDF SMILES Flexibase

67447251

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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)	0.54	1.71	-50.77	3	6	1	74	293.391	2	↓ MOL2 SDF SMILES Flexibase

67447313

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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)	2.13	6.62	-47.26	3	4	1	49	274.388	1	↓ MOL2 SDF SMILES Flexibase

67458998

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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)	1.42	8.88	-93.64	3	4	2	39	298.434	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	6.38	-42.71	2	4	1	38	297.426	3	↓ MOL2 SDF SMILES Flexibase

67472625

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44512284
44516102
44517645

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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)	1.18	7	-95.41	3	2	2	21	230.421	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.18	4.48	-40.15	2	2	1	20	229.413	4	↓ MOL2 SDF SMILES Flexibase

67472752

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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)	1.30	6.4	-47.44	3	5	1	58	266.344	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.30	6.84	-83.14	4	5	2	59	267.352	2	↓ MOL2 SDF SMILES Flexibase

67472959

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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)	0.55	4	-105.58	4	5	2	62	307.438	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.55	1.43	-42.18	3	5	1	61	306.43	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.55	2.44	-51.36	3	5	1	65	306.43	3	↓ MOL2 SDF SMILES Flexibase

67473371

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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	4.42	-50.91	2	5	1	63	325.454	3	↓ MOL2 SDF SMILES Flexibase

67490072

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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)	2.15	5.87	-98.46	4	3	2	41	262.397	2	↓ MOL2 SDF SMILES Flexibase

67513718

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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)	1.37	7.88	-101.99	4	5	2	62	373.541	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.37	7.11	-42.72	3	5	1	60	372.533	5	↓ MOL2 SDF SMILES Flexibase

67513719

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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)	1.37	8.25	-101.1	4	5	2	62	373.541	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.37	6.06	-48.24	3	5	1	60	372.533	5	↓ MOL2 SDF SMILES Flexibase

67515060

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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)	0.70	4	-42.37	3	7	1	83	323.417	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.70	6.53	-105.72	4	7	2	84	324.425	5	↓ MOL2 SDF SMILES Flexibase

67541007

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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)	1.22	6.33	-103.5	4	5	2	63	288.395	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 94360
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 = 94360 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=94360&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": "94360"        

    });
</script>

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