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ZINC Item

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52868995

Analogs

20727709

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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)	1.09	3.88	-13.62	1	5	0	53	309.797	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.09	6.09	-55.24	2	5	1	54	310.805	4	↓ MOL2 SDF SMILES Flexibase

52943371

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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)	1.44	3.36	-47.33	3	5	1	58	278.376	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.44	2	-11.79	2	5	0	54	277.368	5	↓ MOL2 SDF SMILES Flexibase

20891393

Analogs

49938344
20819884
213474

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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)	0.58	3.41	-17.57	1	5	0	53	293.342	4	↓ MOL2 SDF SMILES Flexibase

20891397

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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	4.3	-15.62	1	5	0	53	307.369	5	↓ MOL2 SDF SMILES Flexibase

20891401

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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	5.06	-15.32	1	5	0	53	321.396	6	↓ MOL2 SDF SMILES Flexibase

20891405

Analogs

20891413
37038706
37038707

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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	4.77	-15.35	1	5	0	53	321.396	5	↓ MOL2 SDF SMILES Flexibase

20891408

Analogs

44702605
16429988

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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)	2.48	5.83	-15.38	1	5	0	53	335.423	7	↓ MOL2 SDF SMILES Flexibase

20891413

Analogs

20891405

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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)	2.24	4.96	-17.38	1	5	0	53	335.423	5	↓ MOL2 SDF SMILES Flexibase

20891417

Analogs

20891419
37982857

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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)	2.19	5.65	-14.77	1	5	0	53	335.423	6	↓ MOL2 SDF SMILES Flexibase

20891419

Analogs

37982857
20891417

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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)	2.51	6.17	-13.81	1	5	0	53	349.45	6	↓ MOL2 SDF SMILES Flexibase

20891422

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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	5.86	-15.05	1	5	0	53	349.45	7	↓ MOL2 SDF SMILES Flexibase

20891459

Analogs

31946061

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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)	1.14	4.16	-16.91	1	5	0	53	327.787	5	↓ MOL2 SDF SMILES Flexibase

20891463

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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)	1.41	4.92	-14.41	1	5	0	53	341.814	6	↓ MOL2 SDF SMILES Flexibase

20891465

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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)	1.68	5.69	-17.45	1	5	0	53	355.841	7	↓ MOL2 SDF SMILES Flexibase

20891469

Analogs

20891473

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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	4.72	-15.07	1	5	0	53	341.814	5	↓ MOL2 SDF SMILES Flexibase

20891473

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20891469

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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	4.71	-16.36	1	5	0	53	341.814	5	↓ MOL2 SDF SMILES Flexibase

20891477

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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)	2.30	5.43	-15.51	1	5	0	53	369.868	6	↓ MOL2 SDF SMILES Flexibase

20891885

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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	5.79	-17.23	1	5	0	53	400.292	7	↓ MOL2 SDF SMILES Flexibase

53662372

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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)	0.01	3.14	-88.89	5	5	2	64	292.427	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.01	0.76	-50.14	4	5	1	63	291.419	6	↓ MOL2 SDF SMILES Flexibase

13672206

Analogs

25560740
6382187

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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)	0.99	5.09	-52.81	2	7	1	83	293.347	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.99	4.96	-57.92	2	7	1	83	293.347	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.99	2.62	-18.52	1	7	0	81	292.339	5	↓ MOL2 SDF SMILES Flexibase

13673500

Analogs

8181600

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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)	1.39	5.7	-47.34	2	7	1	83	307.374	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.39	5.58	-52.72	2	7	1	83	307.374	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.39	3.24	-12.4	1	7	0	81	306.366	5	↓ MOL2 SDF SMILES Flexibase

68918175

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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	4.08	-25.63	1	7	0	94	396.488	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.78	6.29	-65.93	2	7	1	95	397.496	9	↓ MOL2 SDF SMILES Flexibase

62664882

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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)	1.00	2.86	-42.92	3	4	1	49	266.34	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.00	1.51	-6.75	2	4	0	44	265.332	4	↓ MOL2 SDF SMILES Flexibase

62819672

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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	4.31	-39.33	3	5	1	49	291.419	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.24	1.94	-7.79	2	5	0	48	290.411	6	↓ MOL2 SDF SMILES Flexibase

62822623

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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	2.6	-40.12	4	5	1	63	281.355	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.63	0.22	-7.22	3	5	0	62	280.347	4	↓ MOL2 SDF SMILES Flexibase

66422734

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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)	0.85	4.61	-23.08	1	6	0	62	337.395	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.85	6.82	-64.58	2	6	1	63	338.403	7	↓ MOL2 SDF SMILES Flexibase

66422859

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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)	2.43	5.81	-19.94	1	5	0	53	335.423	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.43	8.02	-60.79	2	5	1	54	336.431	7	↓ MOL2 SDF SMILES Flexibase

66422885

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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)	3.38	6.74	-19.22	1	5	0	53	363.477	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.38	8.94	-60.43	2	5	1	54	364.485	7	↓ MOL2 SDF SMILES Flexibase

66422887

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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)	3.38	6.75	-19.23	1	5	0	53	363.477	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.38	8.96	-60.4	2	5	1	54	364.485	7	↓ MOL2 SDF SMILES Flexibase

66422903

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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	3.47	-19.95	2	7	0	82	378.448	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.03	5.68	-61.51	3	7	1	83	379.456	8	↓ MOL2 SDF SMILES Flexibase

66422905

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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)	2.43	6.12	-20.23	1	5	0	53	347.434	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.43	8.33	-60.94	2	5	1	54	348.442	6	↓ MOL2 SDF SMILES Flexibase

66423032

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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)	1.93	5.03	-19.82	1	5	0	53	321.396	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.93	7.24	-60.59	2	5	1	54	322.404	6	↓ MOL2 SDF SMILES Flexibase

66423130

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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	6.41	-22.83	1	6	0	62	377.46	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.75	8.63	-65.13	2	6	1	63	378.468	9	↓ MOL2 SDF SMILES Flexibase

66423132

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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)	1.75	6.38	-22.74	1	6	0	62	377.46	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.75	8.59	-65.43	2	6	1	63	378.468	9	↓ MOL2 SDF SMILES Flexibase

66423199

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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)	2.53	5.44	-19.99	1	5	0	53	349.45	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.53	7.66	-61.89	2	5	1	54	350.458	6	↓ MOL2 SDF SMILES Flexibase

66423202

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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)	0.74	3.34	-19.21	1	6	0	62	337.395	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.74	5.55	-60.48	2	6	1	63	338.403	7	↓ MOL2 SDF SMILES Flexibase

66423250

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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)	2.82	7.58	-21.73	1	5	0	53	395.544	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.82	9.79	-64.94	2	5	1	54	396.552	9	↓ MOL2 SDF SMILES Flexibase

66423252

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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)	2.82	7.66	-21.53	1	5	0	53	395.544	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.82	9.87	-63.84	2	5	1	54	396.552	9	↓ MOL2 SDF SMILES Flexibase

66423273

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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)	-0.12	4.28	-26.88	1	7	0	73	364.421	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.12	6.47	-67.22	2	7	1	74	365.429	6	↓ MOL2 SDF SMILES Flexibase

66423436

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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)	1.39	5.07	-22.52	1	6	0	62	365.449	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.39	7.28	-64.02	2	6	1	63	366.457	9	↓ MOL2 SDF SMILES Flexibase

66423465

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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)	2.67	7.71	-21.58	1	5	0	53	395.544	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.67	9.92	-63.97	2	5	1	54	396.552	9	↓ MOL2 SDF SMILES Flexibase

66423494

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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)	2.46	6.15	-18.23	1	5	0	53	349.45	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.46	8.35	-59.22	2	5	1	54	350.458	6	↓ MOL2 SDF SMILES Flexibase

66424140

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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)	2.11	5.37	-19.63	1	5	0	53	335.423	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.11	7.58	-60.7	2	5	1	54	336.431	6	↓ MOL2 SDF SMILES Flexibase

66424142

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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)	2.11	5.42	-19.75	1	5	0	53	335.423	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.11	7.64	-61.32	2	5	1	54	336.431	6	↓ MOL2 SDF SMILES Flexibase

66650554

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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)	1.02	4.21	-31.12	2	7	0	82	392.475	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.02	6.42	-72.85	3	7	1	83	393.483	9	↓ MOL2 SDF SMILES Flexibase

66687137

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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)	1.75	3.23	-20.56	2	6	0	65	322.384	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.75	5.44	-58.29	3	6	1	66	323.392	5	↓ MOL2 SDF SMILES Flexibase

66687197

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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)	3.31	5.54	-20.3	2	6	0	65	364.465	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.31	7.75	-58.51	3	6	1	66	365.473	8	↓ MOL2 SDF SMILES Flexibase

66687199

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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	3.77	-20.15	2	6	0	65	334.395	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.02	5.98	-60.38	3	6	1	66	335.403	6	↓ MOL2 SDF SMILES Flexibase

66687220

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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)	1.62	3.05	-20.73	2	7	0	74	366.437	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.62	5.25	-59.25	3	7	1	75	367.445	8	↓ MOL2 SDF SMILES Flexibase

66687228

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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)	1.36	2.31	-20.56	2	7	0	74	352.41	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.36	4.52	-59.84	3	7	1	75	353.418	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 17463
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 = 17463 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=17463&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": "17463"        

    });
</script>

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