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ZINC Item

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71532499

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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	4.35	-80.99	3	3	2	24	227.396	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.24	3	-30.2	2	3	1	20	226.388	2	↓ MOL2 SDF SMILES Flexibase

71576828

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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)	0.69	4.39	-86.47	3	4	2	34	257.422	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.69	3.04	-36.41	2	4	1	29	256.414	6	↓ MOL2 SDF SMILES Flexibase

19435785

Analogs

36170660
36170715
36170720

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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)	0.41	4.51	-179.54	5	4	3	40	257.446	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.41	2.17	-33.85	3	4	1	37	255.43	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.41	2.53	-105.55	4	4	2	39	256.438	4	↓ MOL2 SDF SMILES Flexibase

19437085

Analogs

26385429
31994305
31994307
36677442
36677443

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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)	0.43	3.4	-86.98	3	3	2	24	199.342	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.43	1.02	-40.46	2	3	1	23	198.334	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.43	1.88	-32.83	2	3	1	20	198.334	2	↓ MOL2 SDF SMILES Flexibase

19437528

Analogs

36170660
36170715
36170720

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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	3.76	-177.52	5	4	3	40	243.419	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.09	1.34	-36.54	3	4	1	37	241.403	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.09	1.39	-105.27	4	4	2	39	242.411	3	↓ MOL2 SDF SMILES Flexibase

19440532

Analogs

36170660
36170715
36170720

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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	3.72	-177.75	5	4	3	40	243.419	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.09	1.2	-35.55	3	4	1	37	241.403	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.09	1.26	-105.73	4	4	2	39	242.411	3	↓ MOL2 SDF SMILES Flexibase

19726668

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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	1.03	-59.63	2	5	1	64	223.3	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.70	-0.37	-12.9	1	5	0	59	222.292	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.70	3.19	-133.87	3	5	2	65	224.308	1	↓ MOL2 SDF SMILES Flexibase

19726669

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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)	-0.72	1.54	-60.35	2	5	1	64	237.327	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.72	0.14	-13.08	1	5	0	59	236.319	1	↓ MOL2 SDF SMILES Flexibase

71600849

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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)	1.05	5.13	-86.46	3	4	2	34	271.449	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.05	3.79	-36.36	2	4	1	29	270.441	6	↓ MOL2 SDF SMILES Flexibase

62568015

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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)	0.39	3.3	-85.41	3	3	2	24	199.342	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.39	1.95	-34.06	2	3	1	20	198.334	1	↓ MOL2 SDF SMILES Flexibase

62568018

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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)	0.39	3.32	-85.34	3	3	2	24	199.342	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.39	1.97	-34.4	2	3	1	20	198.334	1	↓ MOL2 SDF SMILES Flexibase

62570454

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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	4.24	-84.9	3	3	2	24	213.369	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.07	2.96	-33.75	2	3	1	20	212.361	1	↓ MOL2 SDF SMILES Flexibase

62570456

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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	3.98	-83.57	3	3	2	24	213.369	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.07	2.73	-34.45	2	3	1	20	212.361	1	↓ MOL2 SDF SMILES Flexibase

62570458

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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	3.98	-83.66	3	3	2	24	213.369	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.07	2.69	-34.02	2	3	1	20	212.361	1	↓ MOL2 SDF SMILES Flexibase

62570460

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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	4.25	-84.82	3	3	2	24	213.369	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.07	2.98	-34.23	2	3	1	20	212.361	1	↓ MOL2 SDF SMILES Flexibase

62570463

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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	3.75	-82.24	3	3	2	24	213.369	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.87	2.4	-33.72	2	3	1	20	212.361	1	↓ MOL2 SDF SMILES Flexibase

23358843

Analogs

70513425
70513426
70513427
70513428
70514781

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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	4.32	-87.43	3	4	2	32	271.449	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.39	1.95	-39.06	2	4	1	31	270.441	4	↓ MOL2 SDF SMILES Flexibase

23359250

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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	5.15	-86.86	3	4	2	32	283.46	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.90	2.77	-38.69	2	4	1	31	282.452	4	↓ MOL2 SDF SMILES Flexibase

62611986

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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)	1.17	4.83	-86.81	3	3	2	24	227.396	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.17	3.5	-34.01	2	3	1	20	226.388	2	↓ MOL2 SDF SMILES Flexibase

62611988

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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)	1.17	4.89	-86.75	3	3	2	24	227.396	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.17	3.55	-34.41	2	3	1	20	226.388	2	↓ MOL2 SDF SMILES Flexibase

62619415

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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	5.75	-86.26	3	3	2	24	241.423	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.85	4.5	-34.47	2	3	1	20	240.415	2	↓ MOL2 SDF SMILES Flexibase

62619418

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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	5.5	-85.01	3	3	2	24	241.423	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.85	4.24	-34.56	2	3	1	20	240.415	2	↓ MOL2 SDF SMILES Flexibase

62625120

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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	5.86	-86.01	3	3	2	24	255.45	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.38	4.56	-34.84	2	3	1	20	254.442	3	↓ MOL2 SDF SMILES Flexibase

62625127

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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	6.34	-84.31	3	3	2	24	255.45	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.33	5.15	-33.84	2	3	1	20	254.442	2	↓ MOL2 SDF SMILES Flexibase

62625129

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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	6.39	-84.27	3	3	2	24	255.45	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.33	5.21	-34.57	2	3	1	20	254.442	2	↓ MOL2 SDF SMILES Flexibase

62663931

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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)	2.63	6.24	-82.3	3	3	2	24	269.477	3	↓ MOL2 SDF SMILES Flexibase

62663934

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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)	2.63	6.87	-86.16	3	3	2	24	269.477	3	↓ MOL2 SDF SMILES Flexibase

62663938

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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)	2.63	6.93	-85.09	3	3	2	24	269.477	3	↓ MOL2 SDF SMILES Flexibase

62663939

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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)	2.63	7.12	-87.37	3	3	2	24	269.477	3	↓ MOL2 SDF SMILES Flexibase

55064609

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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	4.81	-178.68	5	4	3	40	271.473	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.74	2.22	-35.25	3	4	1	37	269.457	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.74	3.07	-105.48	4	4	2	39	270.465	4	↓ MOL2 SDF SMILES Flexibase

55064611

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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	4.85	-178.9	5	4	3	40	271.473	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.74	2.27	-35.18	3	4	1	37	269.457	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.74	2.97	-105.4	4	4	2	39	270.465	4	↓ MOL2 SDF SMILES Flexibase

55064622

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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	6.02	-180.64	5	4	3	40	299.527	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.41	3.54	-32.53	3	4	1	37	297.511	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.41	4.21	-105.82	4	4	2	39	298.519	5	↓ MOL2 SDF SMILES Flexibase

55064625

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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	6.02	-180.82	5	4	3	40	299.527	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.41	3.44	-32.39	3	4	1	37	297.511	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.41	4.16	-105.75	4	4	2	39	298.519	5	↓ MOL2 SDF SMILES Flexibase

55064702

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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	5.47	-180.09	5	4	3	40	285.5	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.11	2.88	-33.98	3	4	1	37	283.484	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.11	3.72	-106.13	4	4	2	39	284.492	5	↓ MOL2 SDF SMILES Flexibase

55064704

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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	5.49	-180.03	5	4	3	40	285.5	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.11	2.93	-34.04	3	4	1	37	283.484	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.11	3.63	-105.61	4	4	2	39	284.492	5	↓ MOL2 SDF SMILES Flexibase

55064723

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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	6.27	-182.45	5	4	3	40	299.527	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.62	3.66	-34.74	3	4	1	37	297.511	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.62	4.35	-107.39	4	4	2	39	298.519	6	↓ MOL2 SDF SMILES Flexibase

55064726

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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	6.22	-182.47	5	4	3	40	299.527	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.62	3.61	-34.7	3	4	1	37	297.511	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.62	4.36	-107.79	4	4	2	39	298.519	6	↓ MOL2 SDF SMILES Flexibase

55078296

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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)	0.65	5.12	-180.65	5	4	3	40	271.473	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.65	2.52	-35.6	3	4	1	37	269.457	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.65	4.48	-82.93	4	4	2	38	270.465	4	↓ MOL2 SDF SMILES Flexibase

55078314

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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	6.37	-182.71	5	4	3	40	299.527	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.32	4.41	-105.72	4	4	2	39	298.519	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.32	3.7	-32.93	3	4	1	37	297.511	5	↓ MOL2 SDF SMILES Flexibase

55078453

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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	5.83	-182.02	5	4	3	40	285.5	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.03	3.85	-105.81	4	4	2	39	284.492	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.03	5.1	-82.24	4	4	2	38	284.492	5	↓ MOL2 SDF SMILES Flexibase

55078484

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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)	1.53	6.58	-184.28	5	4	3	40	299.527	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.53	4.6	-107.45	4	4	2	39	298.519	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.53	3.99	-35.07	3	4	1	37	297.511	6	↓ MOL2 SDF SMILES Flexibase

38120535

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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)	0.38	1.27	-88.62	4	4	2	45	243.395	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.38	-0.06	-36.46	3	4	1	40	242.387	4	↓ MOL2 SDF SMILES Flexibase

38120563

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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)	0.17	1.05	-86.35	4	4	2	45	243.395	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.17	-0.28	-34.11	3	4	1	40	242.387	3	↓ MOL2 SDF SMILES Flexibase

38120659

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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)	-0.13	0.53	-87.43	4	4	2	45	229.368	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.13	-0.81	-35.76	3	4	1	40	228.36	3	↓ MOL2 SDF SMILES Flexibase

38120681

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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)	-0.50	-0.14	-87.91	4	4	2	45	215.341	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.50	-1.47	-36.99	3	4	1	40	214.333	2	↓ MOL2 SDF SMILES Flexibase

42462329

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19437085

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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	4.14	-83.39	3	3	2	24	227.396	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.24	2	-38.17	2	3	1	23	226.388	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 30504
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 = 30504 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=30504&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": "30504"        

    });
</script>

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