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ZINC Item

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52880730

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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)	0.84	4.45	-56.52	2	5	-1	81	279.341	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.84	5.61	-56.89	3	5	0	86	280.349	4	↓ MOL2 SDF SMILES Flexibase

52880731

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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)	0.84	4.45	-57.67	2	5	-1	81	279.341	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.84	5.6	-59.93	3	5	0	86	280.349	4	↓ MOL2 SDF SMILES Flexibase

52880732

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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)	0.84	4.23	-51.46	2	5	-1	81	279.341	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.84	5.61	-58.81	3	5	0	86	280.349	4	↓ MOL2 SDF SMILES Flexibase

52880733

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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)	0.84	4.23	-52.55	2	5	-1	81	279.341	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.84	5.61	-56.94	3	5	0	86	280.349	4	↓ MOL2 SDF SMILES Flexibase

52943193

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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)	0.90	3.24	-14.21	2	6	0	87	267.31	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.90	4.44	-48.1	3	6	1	92	268.318	4	↓ MOL2 SDF SMILES Flexibase

52943194

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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)	0.90	3.07	-11.62	2	6	0	87	267.31	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.90	4.44	-48.55	3	6	1	92	268.318	4	↓ MOL2 SDF SMILES Flexibase

19993902

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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)	-0.34	-1.59	-55.66	5	6	1	106	302.401	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.34	-2.74	-21.01	4	6	0	101	301.393	4	↓ MOL2 SDF SMILES Flexibase

19993906

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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)	-0.34	-1.59	-53.55	5	6	1	106	302.401	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.34	-2.91	-16.83	4	6	0	101	301.393	4	↓ MOL2 SDF SMILES Flexibase

36134887

Analogs

36199786
36199788
37801240
37801241

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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)	1.61	6.73	-38.25	2	3	1	37	251.375	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.61	5.65	-10.63	1	3	0	32	250.367	3	↓ MOL2 SDF SMILES Flexibase

36134889

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36199786
36199788

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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)	1.61	6.65	-41.26	2	3	1	37	251.375	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.61	5.46	-7.99	1	3	0	32	250.367	3	↓ MOL2 SDF SMILES Flexibase

36134948

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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)	1.32	5.65	-41.54	2	3	1	37	255.338	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.32	4.52	-13.65	1	3	0	32	254.33	3	↓ MOL2 SDF SMILES Flexibase

36134949

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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)	1.32	5.62	-39.16	2	3	1	37	255.338	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.32	4.39	-10.73	1	3	0	32	254.33	3	↓ MOL2 SDF SMILES Flexibase

36135003

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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	5.68	-43.72	2	3	1	37	255.338	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.37	4.57	-11.3	1	3	0	32	254.33	3	↓ MOL2 SDF SMILES Flexibase

36135005

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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	5.67	-41.6	2	3	1	37	255.338	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.37	4.43	-8.8	1	3	0	32	254.33	3	↓ MOL2 SDF SMILES Flexibase

13013681

Analogs

13013683
21795784
34433125
37004735
37005193

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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)	0.96	2.53	-8.97	2	3	0	41	222.313	3	↓ MOL2 SDF SMILES Flexibase

13013683

Analogs

21795784
34433125
37004735
37005193
37005194

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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)	0.96	2.36	-6.26	2	3	0	41	222.313	3	↓ MOL2 SDF SMILES Flexibase

63003698

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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)	0.52	0.2	-9.33	3	4	0	61	252.339	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.52	1.42	-40.4	4	4	1	66	253.347	4	↓ MOL2 SDF SMILES Flexibase

63003699

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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)	0.52	0.2	-9.37	3	4	0	61	252.339	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.52	1.41	-40.58	4	4	1	66	253.347	4	↓ MOL2 SDF SMILES Flexibase

63003700

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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)	0.52	0.02	-6.79	3	4	0	61	252.339	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.52	1.4	-40.39	4	4	1	66	253.347	4	↓ MOL2 SDF SMILES Flexibase

63003701

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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)	0.52	0.02	-6.79	3	4	0	61	252.339	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.52	1.4	-40.31	4	4	1	66	253.347	4	↓ MOL2 SDF SMILES Flexibase

69510467

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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)	2.23	8.86	-15.93	1	5	0	73	345.468	5	↓ MOL2 SDF SMILES Flexibase

69510471

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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)	2.23	9.01	-15.93	1	5	0	73	345.468	5	↓ MOL2 SDF SMILES Flexibase

69516936

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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)	1.51	7.18	-14.44	1	5	0	53	321.446	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.51	7.96	-29.92	2	5	0	54	322.454	5	↓ MOL2 SDF SMILES Flexibase

69516940

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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)	1.51	7.33	-15.72	1	5	0	53	321.446	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.51	8.11	-31.79	2	5	0	54	322.454	5	↓ MOL2 SDF SMILES Flexibase

69518625

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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)	2.02	6.37	-16.64	1	5	0	59	344.383	6	↓ MOL2 SDF SMILES Flexibase

69518627

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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)	2.02	6.52	-17.23	1	5	0	59	344.383	6	↓ MOL2 SDF SMILES Flexibase

69564100

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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	6.5	-20.31	2	6	0	79	349.456	5	↓ MOL2 SDF SMILES Flexibase

69564102

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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	6.65	-20.66	2	6	0	79	349.456	5	↓ MOL2 SDF SMILES Flexibase

69564108

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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	6.5	-19.52	2	6	0	79	349.456	5	↓ MOL2 SDF SMILES Flexibase

69564112

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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	6.65	-20.89	2	6	0	79	349.456	5	↓ MOL2 SDF SMILES Flexibase

69568660

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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)	1.66	7.7	-14.45	0	5	0	50	322.43	5	↓ MOL2 SDF SMILES Flexibase

69568663

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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)	1.66	8.13	-16.93	0	5	0	50	322.43	5	↓ MOL2 SDF SMILES Flexibase

69570811

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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	8.1	-14.91	0	5	0	50	334.441	5	↓ MOL2 SDF SMILES Flexibase

69570812

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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	8.5	-17.59	0	5	0	50	334.441	5	↓ MOL2 SDF SMILES Flexibase

65553698

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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)	2.16	7.11	-15.3	1	5	0	59	336.457	6	↓ MOL2 SDF SMILES Flexibase

65553700

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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)	2.16	7.12	-15.59	1	5	0	59	336.457	6	↓ MOL2 SDF SMILES Flexibase

65553701

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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)	2.16	7.45	-16.11	1	5	0	59	336.457	6	↓ MOL2 SDF SMILES Flexibase

65553702

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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)	2.16	7.28	-16.1	1	5	0	59	336.457	6	↓ MOL2 SDF SMILES Flexibase

69779456

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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)	2.21	8.93	-17	1	5	0	73	343.452	5	↓ MOL2 SDF SMILES Flexibase

69779458

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)	2.21	9.35	-18.34	1	5	0	73	343.452	5	↓ MOL2 SDF SMILES Flexibase

69900737

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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)	2.66	6.63	-12.9	1	5	0	61	348.468	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.66	7.37	-45.37	0	5	-1	64	347.46	5	↓ MOL2 SDF SMILES Flexibase

69900740

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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)	2.66	8.01	-18.23	1	5	0	61	348.468	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.66	8.76	-52.34	0	5	-1	64	347.46	5	↓ MOL2 SDF SMILES Flexibase

37816525

Analogs

36199662
36199660
20264593
20264595
20486547

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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)	1.07	5.84	-13.54	1	5	0	59	294.376	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.07	6.94	-40.81	2	5	1	63	295.384	6	↓ MOL2 SDF SMILES Flexibase

37816526

Analogs

36199662
36199660
20264593
20264595
20486547

Draw Identity 99% 90% 80% 70%

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)	1.07	5.6	-10.16	1	5	0	59	294.376	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.07	6.83	-42.36	2	5	1	63	295.384	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 30381
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 = 30381 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=30381&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": "30381"        

    });
</script>

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