ZINC 12

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ZINC Item

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36147217

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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)	0.67	-0.71	-15.02	2	6	0	84	317.436	5	↓ MOL2 SDF SMILES Flexibase

36969673

Analogs

37838422
37838970
37987913
37987914
45702593

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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)	1.85	2.67	-46.02	0	6	-1	81	382.281	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.85	4.91	-69.73	1	6	0	82	383.289	4	↓ MOL2 SDF SMILES Flexibase

60544773

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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)	2.33	4.15	-43.85	1	4	1	42	316.255	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.33	1.78	-5.58	0	4	0	41	315.247	2	↓ MOL2 SDF SMILES Flexibase

69133841

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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)	1.80	3.53	-52.6	2	6	1	80	398.324	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.80	2.22	-9.19	1	6	0	76	397.316	4	↓ MOL2 SDF SMILES Flexibase

69133842

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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)	1.80	3.29	-53.36	2	6	1	80	398.324	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.80	2	-9.5	1	6	0	76	397.316	4	↓ MOL2 SDF SMILES Flexibase

69133843

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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)	1.80	3.54	-51.04	2	6	1	80	398.324	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.80	2.21	-9.67	1	6	0	76	397.316	4	↓ MOL2 SDF SMILES Flexibase

69133847

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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)	1.24	3.81	-52.56	2	4	1	54	289.446	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.24	2.48	-8.29	1	4	0	49	288.438	2	↓ MOL2 SDF SMILES Flexibase

69133848

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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)	1.24	3.53	-53.93	2	4	1	54	289.446	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.24	2.42	-8.5	1	4	0	49	288.438	2	↓ MOL2 SDF SMILES Flexibase

69133849

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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)	1.24	3.66	-49.64	2	4	1	54	289.446	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.24	2.3	-8.31	1	4	0	49	288.438	2	↓ MOL2 SDF SMILES Flexibase

69133922

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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	3.17	-49.69	2	4	1	54	419.184	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.66	2.21	-5.13	1	4	0	49	418.176	2	↓ MOL2 SDF SMILES Flexibase

69133923

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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	3.28	-48.8	2	4	1	54	419.184	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.66	1.97	-5.65	1	4	0	49	418.176	2	↓ MOL2 SDF SMILES Flexibase

69133924

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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	3.51	-47.67	2	4	1	54	419.184	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.66	2.14	-5.64	1	4	0	49	418.176	2	↓ MOL2 SDF SMILES Flexibase

69134004

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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)	2.40	3.03	-49.77	2	4	1	54	330.282	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	2.11	-5.17	1	4	0	49	329.274	2	↓ MOL2 SDF SMILES Flexibase

69134005

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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)	2.40	3.13	-49.11	2	4	1	54	330.282	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	1.78	-5.87	1	4	0	49	329.274	2	↓ MOL2 SDF SMILES Flexibase

69134006

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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)	2.40	3.3	-47.73	2	4	1	54	330.282	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	1.89	-5.86	1	4	0	49	329.274	2	↓ MOL2 SDF SMILES Flexibase

69134034

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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)	0.87	3.07	-48.64	2	6	1	80	319.428	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.87	1.75	-11.01	1	6	0	76	318.42	4	↓ MOL2 SDF SMILES Flexibase

69134035

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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)	0.87	3.02	-50.66	2	6	1	80	319.428	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.87	1.67	-11.85	1	6	0	76	318.42	4	↓ MOL2 SDF SMILES Flexibase

69134036

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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)	0.87	3.21	-49.25	2	6	1	80	319.428	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.87	1.84	-11.91	1	6	0	76	318.42	4	↓ MOL2 SDF SMILES Flexibase

69203909

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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)	2.83	5.71	-15.15	1	6	0	70	373.544	4	↓ MOL2 SDF SMILES Flexibase

69203910

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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)	2.83	5.39	-14.91	1	6	0	70	373.544	4	↓ MOL2 SDF SMILES Flexibase

55069010

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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)	1.75	6.46	-81.23	1	6	0	82	332.447	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	4.54	-60.07	0	6	-1	81	331.439	5	↓ MOL2 SDF SMILES Flexibase

55069013

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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)	1.75	6.24	-84.91	1	6	0	82	332.447	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	4.41	-58.45	0	6	-1	81	331.439	5	↓ MOL2 SDF SMILES Flexibase

65591271

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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)	2.12	2.28	-11.69	0	5	0	64	340.257	3	↓ MOL2 SDF SMILES Flexibase

49282131

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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	0.33	-10.68	1	5	0	61	318.464	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.81	2.54	-50.32	2	5	1	62	319.472	5	↓ MOL2 SDF SMILES Flexibase

49282133

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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	2.62	-14.22	0	5	0	64	299.421	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.96	4.86	-60.95	1	5	1	66	300.429	3	↓ MOL2 SDF SMILES Flexibase

49282135

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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)	2.07	4.33	-8.6	0	4	0	41	314.476	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.07	6.59	-47.34	1	4	1	42	315.484	4	↓ MOL2 SDF SMILES Flexibase

49282612

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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)	0.55	1.25	-16.98	0	6	0	75	338.476	3	↓ MOL2 SDF SMILES Flexibase

49301441

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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)	1.38	2.56	-16	1	6	0	70	317.436	2	↓ MOL2 SDF SMILES Flexibase

49333567

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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	3.44	-9.64	0	4	0	41	298.433	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.33	5.71	-47.78	1	4	1	42	299.441	3	↓ MOL2 SDF SMILES Flexibase

49334872

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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)	-0.09	-0.79	-14.4	2	6	0	84	317.436	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.09	1.38	-51	3	6	1	85	318.444	4	↓ MOL2 SDF SMILES Flexibase

49336802

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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)	0.63	3.4	-14.82	0	5	0	64	313.448	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.63	5.63	-65.32	1	5	1	66	314.456	4	↓ MOL2 SDF SMILES Flexibase

49353187

Analogs

25873218

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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	4.48	-15.37	0	5	0	58	316.448	3	↓ MOL2 SDF SMILES Flexibase

37326338

Analogs

37837776
37838435
37838975
45703225
15424063

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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)	0.92	2.92	-58.53	0	6	-1	81	303.385	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.92	5.15	-87.91	1	6	0	82	304.393	4	↓ MOL2 SDF SMILES Flexibase

37326340

Analogs

37838435
37838975

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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)	-0.10	3.7	-63.12	0	7	-1	98	317.368	3	↓ MOL2 SDF SMILES Flexibase

37326355

Analogs

37837776
37838435
37838975
45702893
45702896

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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)	1.42	3.69	-58.43	0	6	-1	81	317.412	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.42	5.89	-88.33	1	6	0	82	318.42	5	↓ MOL2 SDF SMILES Flexibase

37838422

Analogs

37420978
36969673
35609601
35239279
37421127

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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	3.19	-46.56	0	6	-1	81	392.276	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.63	5.45	-69.8	1	6	0	82	393.284	4	↓ MOL2 SDF SMILES Flexibase

37838435

Analogs

48411666
15424063
37326338

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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	3.44	-60.15	0	6	-1	81	313.38	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.70	5.69	-89.74	1	6	0	82	314.388	4	↓ MOL2 SDF SMILES Flexibase

49546459

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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)	0.97	0.27	-14.78	1	7	0	87	368.864	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.97	2.58	-51.95	2	7	1	88	369.872	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 70546
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 = 70546 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=70546&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": "70546"        

    });
</script>

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