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ZINC Item

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40235545

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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)	2.34	6.43	-39.97	2	3	1	37	233.335	3	↓ MOL2 SDF SMILES Flexibase

40235599

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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	3.38	-42.71	3	4	1	57	249.334	3	↓ MOL2 SDF SMILES Flexibase

40235601

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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	3.25	-40.87	3	4	1	57	249.334	3	↓ MOL2 SDF SMILES Flexibase

40235602

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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	3.44	-39.03	3	4	1	57	249.334	3	↓ MOL2 SDF SMILES Flexibase

40235605

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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	3.05	-44.26	3	4	1	57	249.334	3	↓ MOL2 SDF SMILES Flexibase

19432975

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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	4.87	-49.26	3	6	1	92	250.278	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.63	3.64	-12.36	2	6	0	87	249.27	3	↓ MOL2 SDF SMILES Flexibase

19432976

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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	4.92	-49.32	3	6	1	92	250.278	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.63	3.56	-9.39	2	6	0	87	249.27	3	↓ MOL2 SDF SMILES Flexibase

19434377

Analogs

34551946
34867318
36720297
36720298
37030250

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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)	0.49	2.56	-44.71	4	5	1	75	248.306	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.49	1.2	-14.06	3	5	0	70	247.298	3	↓ MOL2 SDF SMILES Flexibase

19438714

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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)	0.51	2.55	-48.47	4	5	1	75	248.306	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.51	1.19	-14.43	3	5	0	70	247.298	3	↓ MOL2 SDF SMILES Flexibase

19442225

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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)	1.03	4.86	-46.14	3	3	1	46	215.276	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.03	3.62	-16.82	2	3	0	41	214.268	2	↓ MOL2 SDF SMILES Flexibase

19442227

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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)	1.03	4.89	-45.34	3	3	1	46	215.276	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.03	3.53	-12.64	2	3	0	41	214.268	2	↓ MOL2 SDF SMILES Flexibase

36108953

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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)	1.58	5.48	-15.39	1	4	0	49	266.728	2	↓ MOL2 SDF SMILES Flexibase

36108955

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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)	2.97	8.06	-15.91	1	4	0	49	294.782	4	↓ MOL2 SDF SMILES Flexibase

36108956

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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	7.88	-16.11	1	4	0	49	294.782	3	↓ MOL2 SDF SMILES Flexibase

36109006

Analogs

42565345

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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	6.26	-21.63	1	5	0	66	344.864	6	↓ MOL2 SDF SMILES Flexibase

36135393

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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)	1.59	4.76	-36.12	3	5	1	72	249.29	4	↓ MOL2 SDF SMILES Flexibase

36135418

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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)	0.68	1.31	-42.03	4	6	1	92	265.289	4	↓ MOL2 SDF SMILES Flexibase

36135419

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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)	0.68	1.31	-38.74	4	6	1	92	265.289	4	↓ MOL2 SDF SMILES Flexibase

36135421

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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)	0.68	1.38	-39.04	4	6	1	92	265.289	4	↓ MOL2 SDF SMILES Flexibase

36135422

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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)	0.68	1.35	-39.66	4	6	1	92	265.289	4	↓ MOL2 SDF SMILES Flexibase

53504635

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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	6.18	-16.9	2	7	0	88	375.469	7	↓ MOL2 SDF SMILES Flexibase

53504637

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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	6.39	-16.73	2	7	0	88	375.469	7	↓ MOL2 SDF SMILES Flexibase

20362723

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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	4.92	-38.47	3	3	1	46	317.15	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.33	3.69	-8.82	2	3	0	41	316.142	2	↓ MOL2 SDF SMILES Flexibase

20362724

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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	4.93	-38.82	3	3	1	46	317.15	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.33	3.57	-5.5	2	3	0	41	316.142	2	↓ MOL2 SDF SMILES Flexibase

20362725

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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	-39.59	3	3	1	46	239.726	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.35	3.7	-8.67	2	3	0	41	238.718	2	↓ MOL2 SDF SMILES Flexibase

20362726

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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	4.95	-39.52	3	3	1	46	239.726	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.35	3.59	-6.03	2	3	0	41	238.718	2	↓ MOL2 SDF SMILES Flexibase

20362727

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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)	2.37	4.77	-44	3	3	1	46	317.15	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.37	3.54	-11.73	2	3	0	41	316.142	2	↓ MOL2 SDF SMILES Flexibase

20362728

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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)	2.37	4.79	-43.75	3	3	1	46	317.15	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.37	3.43	-8.19	2	3	0	41	316.142	2	↓ MOL2 SDF SMILES Flexibase

20362729

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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)	2.06	4.35	-42.49	3	3	1	46	243.689	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.06	3.12	-8.53	2	3	0	41	242.681	2	↓ MOL2 SDF SMILES Flexibase

20362730

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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)	2.06	4.34	-42.12	3	3	1	46	243.689	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.06	2.96	-5.48	2	3	0	41	242.681	2	↓ MOL2 SDF SMILES Flexibase

20362733

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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)	2.06	4.24	-46.02	3	3	1	46	243.689	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.06	2.88	-8.04	2	3	0	41	242.681	2	↓ MOL2 SDF SMILES Flexibase

20362735

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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	4.78	-43.88	3	3	1	46	317.15	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.35	3.54	-13.24	2	3	0	41	316.142	2	↓ MOL2 SDF SMILES Flexibase

20362737

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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	4.79	-43.3	3	3	1	46	317.15	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.35	3.43	-9.57	2	3	0	41	316.142	2	↓ MOL2 SDF SMILES Flexibase

20362739

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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	4.48	-40.33	3	3	1	46	223.271	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.83	3.18	-9.25	2	3	0	41	222.263	2	↓ MOL2 SDF SMILES Flexibase

20362741

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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	4.45	-40.23	3	3	1	46	223.271	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.83	3.09	-6.57	2	3	0	41	222.263	2	↓ MOL2 SDF SMILES Flexibase

20362745

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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	4.43	-40.83	3	3	1	46	223.271	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.83	3.21	-10.15	2	3	0	41	222.263	2	↓ MOL2 SDF SMILES Flexibase

20362747

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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	4.45	-40.29	3	3	1	46	223.271	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.83	3.09	-6.68	2	3	0	41	222.263	2	↓ MOL2 SDF SMILES Flexibase

20362769

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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)	2.04	4.27	-42.94	3	3	1	46	243.689	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	3.04	-9.25	2	3	0	41	242.681	2	↓ MOL2 SDF SMILES Flexibase

20362771

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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	4.29	-42.32	3	3	1	46	243.689	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	2.93	-6.09	2	3	0	41	242.681	2	↓ MOL2 SDF SMILES Flexibase

20362775

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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)	2.78	5.58	-41.77	3	3	1	46	233.335	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.78	4.35	-11.96	2	3	0	41	232.327	3	↓ MOL2 SDF SMILES Flexibase

20362776

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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)	2.78	5.61	-41.14	3	3	1	46	233.335	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.78	4.25	-8.91	2	3	0	41	232.327	3	↓ MOL2 SDF SMILES Flexibase

36158249

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36158252

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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)	1.11	4.24	-42.58	3	4	1	69	234.254	2	↓ MOL2 SDF SMILES Flexibase

36158252

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36158249

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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)	1.11	4.27	-42.1	3	4	1	69	234.254	2	↓ MOL2 SDF SMILES Flexibase

36158363

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36158366
36158369
36158371

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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)	0.20	0.81	-45.49	4	5	1	90	250.253	2	↓ MOL2 SDF SMILES Flexibase

36158366

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36158369
36158371
36158363

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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)	0.20	0.81	-45.81	4	5	1	90	250.253	2	↓ MOL2 SDF SMILES Flexibase

36158369

Analogs

36158371
36158363
36158366

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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)	0.20	0.86	-45.13	4	5	1	90	250.253	2	↓ MOL2 SDF SMILES Flexibase

36158371

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36158363
36158366
36158369

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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)	0.20	0.86	-47.12	4	5	1	90	250.253	2	↓ MOL2 SDF SMILES Flexibase

62158450

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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)	3.86	7.98	-11.72	1	5	0	59	359.253	4	↓ MOL2 SDF SMILES Flexibase

36335569

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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)	0.48	0.74	-44.19	4	5	1	69	250.322	3	↓ MOL2 SDF SMILES Flexibase

36335570

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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)	0.48	0.74	-41.68	4	5	1	69	250.322	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 12034
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 = 12034 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=12034&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": "12034"        

    });
</script>

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