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ZINC Item

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10505631

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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)	2.14	-3.8	-49.61	4	5	1	76	345.25	5	↓ MOL2 SDF SMILES Flexibase

52874010

Analogs

7437242
7437244

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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)	2.16	9.79	-40.73	1	6	1	60	349.451	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.16	7.61	-11.31	0	6	0	59	348.443	8	↓ MOL2 SDF SMILES Flexibase

52874013

Analogs

7437242
7437244

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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)	2.16	9.79	-40.51	1	6	1	60	349.451	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.16	7.61	-11.04	0	6	0	59	348.443	8	↓ MOL2 SDF SMILES Flexibase

52875747

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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)	0.91	4.92	-38.05	2	5	1	54	293.387	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.91	2.73	-10.08	1	5	0	53	292.379	5	↓ MOL2 SDF SMILES Flexibase

52875750

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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)	0.91	4.92	-37.99	2	5	1	54	293.387	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.91	2.73	-9.93	1	5	0	53	292.379	5	↓ MOL2 SDF SMILES Flexibase

52909871

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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)	4.83	10.22	-43.59	2	6	1	63	390.548	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.83	7.73	-10.87	1	6	0	62	389.54	7	↓ MOL2 SDF SMILES Flexibase

52909872

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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)	4.83	10.3	-43.66	2	6	1	63	390.548	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.83	7.92	-10.44	1	6	0	62	389.54	7	↓ MOL2 SDF SMILES Flexibase

36753840

Analogs

19570777
4910028

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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)	0.62	1.32	-46.6	4	5	1	69	278.376	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.62	3.5	-106.64	5	5	2	70	279.384	5	↓ MOL2 SDF SMILES Flexibase

36753855

Analogs

19688371

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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	4.71	-46.12	3	4	1	51	276.404	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.81	6.91	-106.89	4	4	2	52	277.412	4	↓ MOL2 SDF SMILES Flexibase

36753857

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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)	0.76	5.16	-46.9	3	4	1	51	276.404	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.76	7.36	-110.46	4	4	2	52	277.412	4	↓ MOL2 SDF SMILES Flexibase

36753858

Analogs

48614716

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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)	1.12	5.21	-46.97	3	4	1	51	341.273	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.12	7.41	-111.8	4	4	2	52	342.281	4	↓ MOL2 SDF SMILES Flexibase

36753868

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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	3.3	-47.42	4	4	1	60	296.822	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.80	5.48	-110.92	5	4	2	61	297.83	4	↓ MOL2 SDF SMILES Flexibase

36753870

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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	3.25	-47.31	4	4	1	60	296.822	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.80	5.44	-110.72	5	4	2	61	297.83	4	↓ MOL2 SDF SMILES Flexibase

36753888

Analogs

19688371

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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)	0.73	4.94	-45.66	3	4	1	51	276.404	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.73	7.14	-106.95	4	4	2	52	277.412	5	↓ MOL2 SDF SMILES Flexibase

36753941

Analogs

51925259

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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)	0.65	1.28	-46.71	4	5	1	69	278.376	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.65	3.46	-108.3	5	5	2	70	279.384	5	↓ MOL2 SDF SMILES Flexibase

36753950

Analogs

51925088
51925482
52049676

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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)	0.47	4.06	-47.7	3	4	1	51	280.367	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.47	6.26	-106.11	4	4	2	52	281.375	4	↓ MOL2 SDF SMILES Flexibase

36754022

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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	5	-45.99	3	4	1	51	276.404	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.92	7.19	-109.35	4	4	2	52	277.412	4	↓ MOL2 SDF SMILES Flexibase

36754024

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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	4.21	-46.62	3	4	1	51	276.404	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.92	6.4	-108.2	4	4	2	52	277.412	4	↓ MOL2 SDF SMILES Flexibase

36754028

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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	2.68	-46.78	4	4	1	60	280.367	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.16	4.86	-110.86	5	4	2	61	281.375	4	↓ MOL2 SDF SMILES Flexibase

36754140

Analogs

28928006

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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	2.69	-46.78	4	4	1	60	280.367	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.16	4.87	-109.86	5	4	2	61	281.375	4	↓ MOL2 SDF SMILES Flexibase

36754145

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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)	1.98	3.44	-46.43	4	4	1	60	341.273	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.98	5.63	-111.05	5	4	2	61	342.281	4	↓ MOL2 SDF SMILES Flexibase

36754147

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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)	1.98	3.44	-46.32	4	4	1	60	341.273	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.98	5.63	-110.81	5	4	2	61	342.281	4	↓ MOL2 SDF SMILES Flexibase

36754153

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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)	1.01	4.54	-46.4	3	4	1	51	296.822	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.01	6.74	-107.16	4	4	2	52	297.83	4	↓ MOL2 SDF SMILES Flexibase

36754164

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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	3.31	-45.88	4	4	1	60	276.404	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.57	5.49	-109.08	5	4	2	61	277.412	4	↓ MOL2 SDF SMILES Flexibase

36754166

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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	3.4	-45.98	4	4	1	60	276.404	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.57	5.58	-109.31	5	4	2	61	277.412	4	↓ MOL2 SDF SMILES Flexibase

36754242

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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)	1.34	2.88	-47.06	4	4	1	60	280.367	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.34	5.07	-111.88	5	4	2	61	281.375	4	↓ MOL2 SDF SMILES Flexibase

36754244

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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)	1.34	2.88	-47.01	4	4	1	60	280.367	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.34	5.07	-111.62	5	4	2	61	281.375	4	↓ MOL2 SDF SMILES Flexibase

36754520

Analogs

19688371

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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)	0.36	4.03	-46.11	3	4	1	51	262.377	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.36	6.23	-106.92	4	4	2	52	263.385	4	↓ MOL2 SDF SMILES Flexibase

36754529

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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	2.4	-45.47	4	4	1	60	282.795	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.24	4.57	-106.08	5	4	2	61	283.803	4	↓ MOL2 SDF SMILES Flexibase

36754558

Analogs

14193519

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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)	1.29	2.5	-46.1	4	4	1	60	282.795	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.29	4.68	-109.74	5	4	2	61	283.803	4	↓ MOL2 SDF SMILES Flexibase

36754590

Analogs

51925088
51925482
52049676

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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)	0.73	2	-46.32	4	4	1	60	266.34	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.73	4.18	-106.64	5	4	2	61	267.348	4	↓ MOL2 SDF SMILES Flexibase

36754708

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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)	0.78	2.05	-46.69	4	4	1	60	266.34	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.78	4.23	-110.55	5	4	2	61	267.348	4	↓ MOL2 SDF SMILES Flexibase

36754807

Analogs

19688371

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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)	1.06	2.66	-45.47	4	4	1	60	262.377	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.06	4.83	-107.22	5	4	2	61	263.385	4	↓ MOL2 SDF SMILES Flexibase

53898028

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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	5.63	-36.99	2	5	1	52	307.414	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.83	3.5	-10.18	1	5	0	51	306.406	6	↓ MOL2 SDF SMILES Flexibase

53898029

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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)	0.83	5.65	-36.53	2	5	1	52	307.414	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.83	3.45	-10.29	1	5	0	51	306.406	6	↓ MOL2 SDF SMILES Flexibase

36869676

Analogs

7443391
7443398
7443402

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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)	2.38	7.19	-35	2	4	1	43	291.415	5	↓ MOL2 SDF SMILES Flexibase

36874845

Analogs

36874846
21670699
21670794
21670799

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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)	3.25	9.15	-33.23	2	3	1	34	289.443	4	↓ MOL2 SDF SMILES Flexibase

36874846

Analogs

21670699
21670794
21670799

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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)	3.25	9.15	-33.44	2	3	1	34	289.443	4	↓ MOL2 SDF SMILES Flexibase

24991387

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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)	1.82	2.88	-51.54	3	7	1	89	410.438	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.82	2.53	-49.45	2	7	0	91	409.43	8	↓ MOL2 SDF SMILES Flexibase

58314513

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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)	2.22	8.73	-50.06	2	5	1	54	332.468	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.22	6.55	-15.91	1	5	0	53	331.46	7	↓ MOL2 SDF SMILES Flexibase

58330003

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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)	2.68	8.23	-49.43	3	5	1	63	346.495	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	5.74	-15.08	2	5	0	61	345.487	7	↓ MOL2 SDF SMILES Flexibase

58330005

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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)	2.68	7.95	-49.27	3	5	1	63	346.495	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	6.05	-15.32	2	5	0	61	345.487	7	↓ MOL2 SDF SMILES Flexibase

58524413

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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)	2.09	8.35	-45.75	2	6	1	63	376.521	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	6.15	-16.89	1	6	0	62	375.513	8	↓ MOL2 SDF SMILES Flexibase

58524528

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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	10.1	-52.23	1	6	1	54	376.521	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	7.9	-19.44	0	6	0	53	375.513	8	↓ MOL2 SDF SMILES Flexibase

60476607

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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)	2.00	8.98	-35.71	1	3	1	25	247.362	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.00	6.8	-8.57	0	3	0	24	246.354	4	↓ MOL2 SDF SMILES Flexibase

60493151

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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)	1.77	7.67	-40.38	2	4	1	43	291.415	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.77	5.52	-8.63	1	4	0	42	290.407	6	↓ MOL2 SDF SMILES Flexibase

60494106

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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)	1.74	5.88	-53.21	3	6	1	72	384.447	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.74	3.71	-15.83	2	6	0	71	383.439	9	↓ MOL2 SDF SMILES Flexibase

52396003

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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)	2.03	4.89	-42.98	3	4	1	54	295.378	5	↓ MOL2 SDF SMILES Flexibase

52396004

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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)	2.03	4.89	-43.01	3	4	1	54	295.378	5	↓ MOL2 SDF SMILES Flexibase

69131010

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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)	2.77	7.2	-38.7	2	5	1	52	321.441	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.77	5.77	-10.05	1	5	0	51	320.433	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 9143
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 = 9143 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=9143&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": "9143"        

    });
</script>

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