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ZINC Item

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45619360

Analogs

51019707

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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	7.43	-39.74	2	5	1	54	265.381	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.42	5.23	-7.61	1	5	0	52	264.373	6	↓ MOL2 SDF SMILES Flexibase

45619363

Analogs

51019707

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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	7.43	-39.82	2	5	1	54	265.381	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.42	5.22	-7.72	1	5	0	52	264.373	6	↓ MOL2 SDF SMILES Flexibase

45619366

Analogs

51019707
34570550

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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	6.66	-39.23	2	5	1	54	251.354	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.92	4.44	-7.66	1	5	0	52	250.346	5	↓ MOL2 SDF SMILES Flexibase

45619369

Analogs

51019707
34570550

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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	6.65	-39.31	2	5	1	54	251.354	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.92	4.43	-7.54	1	5	0	52	250.346	5	↓ MOL2 SDF SMILES Flexibase

52036491

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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)	1.28	8.84	-30.03	3	6	1	70	263.369	4	↓ MOL2 SDF SMILES Flexibase

71494403

Analogs

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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)	-0.28	2.2	-52.52	2	6	1	80	243.312	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.28	0.91	-12.63	1	6	0	75	242.304	2	↓ MOL2 SDF SMILES Flexibase

52833192

Analogs

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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)	-0.35	4.55	-10.08	3	7	0	91	222.252	2	↓ MOL2 SDF SMILES Flexibase

11799941

Analogs

43699956
43699957

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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)	0.16	5.55	-50.82	1	6	0	74	236.275	4	↓ MOL2 SDF SMILES Flexibase

53341628

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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)	0.06	4.64	-42.53	2	6	1	58	266.369	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.06	3.29	-6.76	1	6	0	54	265.361	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.06	6.83	-117.82	3	6	2	59	267.377	7	↓ MOL2 SDF SMILES Flexibase

19434578

Analogs

31945830
31945831

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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	3.99	-11.38	0	5	0	56	217.276	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.10	6.36	-53.47	1	5	1	57	218.284	3	↓ MOL2 SDF SMILES Flexibase

53345289

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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	5.23	-41.29	2	6	1	58	280.396	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.74	4	-7.39	1	6	0	54	279.388	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.74	7.44	-117.53	3	6	2	59	281.404	7	↓ MOL2 SDF SMILES Flexibase

53345290

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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	5.22	-41.21	2	6	1	58	280.396	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.74	4.01	-6.67	1	6	0	54	279.388	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.74	7.45	-117.35	3	6	2	59	281.404	7	↓ MOL2 SDF SMILES Flexibase

53345293

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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)	2.20	7.59	-41.92	2	5	1	49	278.424	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.20	9.8	-119.78	3	5	2	50	279.432	7	↓ MOL2 SDF SMILES Flexibase

53345294

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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)	2.20	7.58	-41.98	2	5	1	49	278.424	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.20	9.8	-119.8	3	5	2	50	279.432	7	↓ MOL2 SDF SMILES Flexibase

53345295

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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)	0.34	5.32	-46.63	2	6	1	58	280.396	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.34	3.96	-7.28	1	6	0	54	279.388	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.34	7.52	-123.84	3	6	2	59	281.404	8	↓ MOL2 SDF SMILES Flexibase

53345296

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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)	2.17	7.45	-41.57	2	5	1	49	278.424	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.17	9.66	-119.78	3	5	2	50	279.432	7	↓ MOL2 SDF SMILES Flexibase

53345297

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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	6.05	-43.18	2	5	1	49	248.354	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.72	4.68	-5.83	1	5	0	44	247.346	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.72	8.25	-119.81	3	5	2	50	249.362	6	↓ MOL2 SDF SMILES Flexibase

53345299

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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)	0.44	5.61	-42.61	2	6	1	58	280.396	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.44	4.24	-6.66	1	6	0	54	279.388	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.44	7.81	-118.18	3	6	2	59	281.404	8	↓ MOL2 SDF SMILES Flexibase

53345302

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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	8.32	-45.1	2	5	1	49	292.451	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.00	10.52	-122.67	3	5	2	50	293.459	8	↓ MOL2 SDF SMILES Flexibase

53345303

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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)	2.05	7.92	-45.31	2	5	1	49	292.451	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.05	10.11	-124.04	3	5	2	50	293.459	7	↓ MOL2 SDF SMILES Flexibase

53345304

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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)	-0.52	3.02	-60.26	2	7	1	83	314.435	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.52	1.67	-16.95	1	7	0	78	313.427	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.52	5.23	-139.18	3	7	2	84	315.443	7	↓ MOL2 SDF SMILES Flexibase

53345306

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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	4.58	-7.73	1	5	0	44	289.305	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.01	6.79	-43.57	2	5	1	45	290.313	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.01	5.94	-49.83	2	5	1	49	290.313	6	↓ MOL2 SDF SMILES Flexibase

53345307

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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)	1.88	7.2	-41.9	2	5	1	49	278.424	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.88	9.43	-119.99	3	5	2	50	279.432	6	↓ MOL2 SDF SMILES Flexibase

53345308

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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)	1.88	7.33	-41.48	2	5	1	49	278.424	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.88	9.53	-119.35	3	5	2	50	279.432	6	↓ MOL2 SDF SMILES Flexibase

53345309

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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)	0.71	6.29	-46.48	2	6	1	58	294.423	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.71	4.93	-7.2	1	6	0	54	293.415	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.71	8.49	-123.87	3	6	2	59	295.431	9	↓ MOL2 SDF SMILES Flexibase

53345310

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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)	0.24	4.61	-7.3	1	5	0	44	245.33	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.24	6	-45.04	2	5	1	49	246.338	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.24	6.82	-40.63	2	5	1	45	246.338	5	↓ MOL2 SDF SMILES Flexibase

53345313

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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	7.81	-44.5	2	5	1	49	278.424	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.02	10.01	-121.58	3	5	2	50	279.432	8	↓ MOL2 SDF SMILES Flexibase

53345314

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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	8.6	-44.69	2	5	1	49	292.451	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.53	10.79	-121.87	3	5	2	50	293.459	9	↓ MOL2 SDF SMILES Flexibase

53345315

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.12	6.93	-40.49	2	5	1	49	278.424	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.12	9.13	-117.79	3	5	2	50	279.432	6	↓ MOL2 SDF SMILES Flexibase

53345316

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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)	0.11	4.32	-44.75	2	6	1	52	279.412	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.11	2.94	-6.28	1	6	0	48	278.404	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.11	5.43	-38.23	2	6	1	49	279.412	7	↓ MOL2 SDF SMILES Flexibase

53345317

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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	7.57	-108.19	3	6	2	53	294.447	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.38	5.08	-45.92	2	6	1	52	293.439	8	↓ MOL2 SDF SMILES Flexibase

19864056

Analogs

19864059
36950525
36950526
19399378
19399380

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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)	-0.21	0.72	-41.74	3	6	1	69	252.342	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.21	-0.84	-8.53	2	6	0	65	251.334	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.21	3.06	-107.66	4	6	2	70	253.35	5	↓ MOL2 SDF SMILES Flexibase

19864059

Analogs

36950525
36950526
19864056
19399378
19399380

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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)	-0.21	0.77	-41.21	3	6	1	69	252.342	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.21	-0.73	-7.32	2	6	0	65	251.334	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.21	3.16	-107.45	4	6	2	70	253.35	5	↓ MOL2 SDF SMILES Flexibase

11824823

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35759394
35759397

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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)	1.05	-1.46	-47.63	1	6	0	74	264.329	4	↓ MOL2 SDF SMILES Flexibase

53420486

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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)	0.63	4.49	-7.1	0	5	0	41	222.292	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.63	6.79	-35.39	1	5	1	43	223.3	4	↓ MOL2 SDF SMILES Flexibase

36119800

Analogs

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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	5.6	-9.74	0	6	0	59	236.275	4	↓ MOL2 SDF SMILES Flexibase

53488199

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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)	0.40	5.56	-41.09	2	6	1	58	280.396	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.40	4.2	-6.78	1	6	0	54	279.388	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.40	7.42	-118.66	3	6	2	59	281.404	7	↓ MOL2 SDF SMILES Flexibase

53488201

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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)	0.40	5.58	-41.34	2	6	1	58	280.396	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.40	3.82	-7.27	1	6	0	54	279.388	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.40	7.43	-117.41	3	6	2	59	281.404	7	↓ MOL2 SDF SMILES Flexibase

53488203

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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	6.97	-41.82	2	5	1	49	262.381	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.05	5.67	-5.35	1	5	0	44	261.373	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.05	8.84	-120.75	3	5	2	50	263.389	6	↓ MOL2 SDF SMILES Flexibase

53488205

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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	7.01	-41.83	2	5	1	49	262.381	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.05	5.28	-5.79	1	5	0	44	261.373	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.05	8.86	-120.41	3	5	2	50	263.389	6	↓ MOL2 SDF SMILES Flexibase

53488207

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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)	2.45	7.87	-38.57	2	5	1	49	292.451	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.45	9.71	-118.35	3	5	2	50	293.459	6	↓ MOL2 SDF SMILES Flexibase

53488209

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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)	2.45	7.91	-38.64	2	5	1	49	292.451	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.45	9.72	-118.34	3	5	2	50	293.459	6	↓ MOL2 SDF SMILES Flexibase

53488211

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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)	1.97	7.78	-39.31	2	5	1	49	278.424	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.97	9.63	-118.17	3	5	2	50	279.432	6	↓ MOL2 SDF SMILES Flexibase

53488213

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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)	1.97	7.77	-39.09	2	5	1	49	278.424	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.97	9.63	-117.96	3	5	2	50	279.432	6	↓ MOL2 SDF SMILES Flexibase

53488215

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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)	1.97	7.88	-39.16	2	5	1	49	278.424	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.97	9.63	-117.99	3	5	2	50	279.432	6	↓ MOL2 SDF SMILES Flexibase

53488216

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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)	1.97	7.84	-39.3	2	5	1	49	278.424	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.97	9.63	-118.15	3	5	2	50	279.432	6	↓ MOL2 SDF SMILES Flexibase

53488218

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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)	2.50	8.32	-39.93	2	5	1	49	292.451	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.50	10.25	-120.45	3	5	2	50	293.459	7	↓ MOL2 SDF SMILES Flexibase

53488220

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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)	2.50	8.42	-38.66	2	5	1	49	292.451	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.50	10.25	-120.12	3	5	2	50	293.459	7	↓ MOL2 SDF SMILES Flexibase

53488222

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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	8.77	-43.04	2	5	1	49	292.451	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.35	10.64	-123.51	3	5	2	50	293.459	8	↓ MOL2 SDF SMILES Flexibase

53488224

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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	8.76	-43.05	2	5	1	49	292.451	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.35	10.62	-123.5	3	5	2	50	293.459	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 16959
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 = 16959 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=16959&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": "16959"        

    });
</script>

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