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ZINC Item

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40334502

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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)	1.40	3.07	-10.61	2	5	0	67	311.451	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.40	5.01	-49.64	3	5	1	68	312.459	5	↓ MOL2 SDF SMILES Flexibase

40334508

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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)	1.38	3.06	-10.51	2	5	0	67	311.451	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.38	5	-50.09	3	5	1	68	312.459	5	↓ MOL2 SDF SMILES Flexibase

40334902

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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	1.86	-12.69	2	5	0	67	293.392	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.44	4.11	-51.29	3	5	1	68	294.4	4	↓ MOL2 SDF SMILES Flexibase

40334908

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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)	0.42	1.85	-12.57	2	5	0	67	293.392	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.42	4.1	-51.65	3	5	1	68	294.4	4	↓ MOL2 SDF SMILES Flexibase

71552318

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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)	-0.82	4.23	-45.58	2	6	0	94	298.364	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.82	3	-49.69	1	6	-1	90	297.356	4	↓ MOL2 SDF SMILES Flexibase

71552319

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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)	-0.82	4.28	-43.65	2	6	0	94	298.364	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.82	3.06	-51.46	1	6	-1	90	297.356	4	↓ MOL2 SDF SMILES Flexibase

18942226

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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)	0.67	2.58	-24.18	2	8	0	99	382.486	6	↓ MOL2 SDF SMILES Flexibase

18942227

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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)	0.67	2.61	-27.32	2	8	0	99	382.486	6	↓ MOL2 SDF SMILES Flexibase

19997900

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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	1.53	-54.76	3	5	1	68	298.432	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.76	3.8	-100.43	4	5	2	69	299.44	5	↓ MOL2 SDF SMILES Flexibase

19998737

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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	3.93	-12.96	0	5	0	64	293.392	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.34	6.19	-54.89	1	5	1	66	294.4	4	↓ MOL2 SDF SMILES Flexibase

20001367

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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	1.86	-13.47	1	5	0	73	265.338	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.36	3.23	-58.41	2	5	1	78	266.346	3	↓ MOL2 SDF SMILES Flexibase

36134528

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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	-1.81	-56.17	4	6	1	88	314.431	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.24	0.49	-99.97	5	6	2	90	315.439	6	↓ MOL2 SDF SMILES Flexibase

36134529

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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)	-0.29	-1.84	-59.33	4	6	1	88	314.431	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.29	-1.27	-11.47	3	6	0	87	313.423	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.29	0.46	-118.08	5	6	2	90	315.439	6	↓ MOL2 SDF SMILES Flexibase

36334926

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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	4.59	-15.77	0	5	0	58	294.376	4	↓ MOL2 SDF SMILES Flexibase

13670387

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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)	1.33	3.95	-16.39	0	5	0	58	320.773	3	↓ MOL2 SDF SMILES Flexibase

68872558

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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)	2.47	5.25	-10.74	0	4	0	41	314.426	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	7.2	-51.69	1	4	1	42	315.434	5	↓ MOL2 SDF SMILES Flexibase

68877188

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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	4.11	-10.82	0	4	0	41	300.399	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	6.26	-49.37	1	4	1	42	301.407	4	↓ MOL2 SDF SMILES Flexibase

58338065

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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)	1.23	6.76	-46.56	1	6	1	62	354.496	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.23	4.37	-15.63	0	6	0	61	353.488	6	↓ MOL2 SDF SMILES Flexibase

13673905

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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)	0.59	3.46	-17.22	0	5	0	58	268.338	3	↓ MOL2 SDF SMILES Flexibase

13676459

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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)	0.75	3.55	-18.17	0	5	0	58	286.328	3	↓ MOL2 SDF SMILES Flexibase

14244341

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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)	1.46	2.65	-16.84	1	6	0	70	337.445	7	↓ MOL2 SDF SMILES Flexibase

14252869

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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)	2.08	4.22	-9.93	0	4	0	41	282.409	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.08	6.44	-49.52	1	4	1	42	283.417	5	↓ MOL2 SDF SMILES Flexibase

68900235

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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)	2.52	4.79	-14.98	0	5	0	50	398.422	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.52	6.99	-60.07	1	5	1	51	399.43	9	↓ MOL2 SDF SMILES Flexibase

68910041

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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)	1.54	4.95	-16.77	0	5	0	58	314.382	4	↓ MOL2 SDF SMILES Flexibase

68914704

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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)	1.45	6.97	-48.52	1	6	1	62	372.486	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.45	4.97	-16.84	0	6	0	61	371.478	7	↓ MOL2 SDF SMILES Flexibase

16577171

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16579318

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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)	1.37	2.8	-10.82	0	4	0	41	272.345	3	↓ MOL2 SDF SMILES Flexibase

16577598

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16577815

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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	2.77	-11.32	0	4	0	41	272.345	3	↓ MOL2 SDF SMILES Flexibase

16577604

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16577827
21813146
36983896
37053165

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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	4.19	-10.22	0	4	0	41	282.409	4	↓ MOL2 SDF SMILES Flexibase

16577633

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16579250
21811316
21813146
37039097
37053165

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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)	1.65	3.4	-10.36	0	4	0	41	268.382	3	↓ MOL2 SDF SMILES Flexibase

16577815

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16577598

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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)	1.70	3.57	-11.1	0	4	0	41	286.372	4	↓ MOL2 SDF SMILES Flexibase

16577827

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21813146
36983896
37053165
16577604

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.63	3.39	-10.38	0	4	0	41	268.382	3	↓ MOL2 SDF SMILES Flexibase

16577847

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16578256
21788724
21812154
21812275
21817620

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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)	1.60	3.43	-9.99	0	4	0	41	268.382	3	↓ MOL2 SDF SMILES Flexibase

16577880

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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)	1.77	4.89	-16.08	0	6	0	67	330.381	5	↓ MOL2 SDF SMILES Flexibase

16578256

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21788724
21812154
21812275
21817620
41680799

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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	4.24	-9.87	0	4	0	41	282.409	4	↓ MOL2 SDF SMILES Flexibase

16578267

Analogs

16578722

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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)	1.86	3.24	-10.65	0	4	0	41	288.8	3	↓ MOL2 SDF SMILES Flexibase

16578380

Analogs

16579691

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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)	1.95	3.22	-10.24	0	4	0	41	306.79	3	↓ MOL2 SDF SMILES Flexibase

16578722

Analogs

16578267

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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)	2.23	4.04	-10.43	0	4	0	41	302.827	4	↓ MOL2 SDF SMILES Flexibase

16578759

Analogs

16579588

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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)	2.49	3.69	-9.35	0	4	0	41	323.245	3	↓ MOL2 SDF SMILES Flexibase

16579084

Analogs

16579335

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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)	2.01	3.35	-10.32	0	4	0	41	333.251	3	↓ MOL2 SDF SMILES Flexibase

16579250

Analogs

21811316
21813146
37039097
37053165
41680809

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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	4.2	-10.18	0	4	0	41	282.409	4	↓ MOL2 SDF SMILES Flexibase

16579298

Analogs

Draw Identity 99% 90% 80% 70%

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)	2.28	5.31	-14.69	0	6	0	67	346.836	5	↓ MOL2 SDF SMILES Flexibase

16579318

Analogs

16577171

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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	3.6	-10.75	0	4	0	41	286.372	4	↓ MOL2 SDF SMILES Flexibase

16579335

Analogs

16579084

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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)	2.39	4.16	-10.16	0	4	0	41	347.278	4	↓ MOL2 SDF SMILES Flexibase

16579402

Analogs

Draw Identity 99% 90% 80% 70%

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)	2.94	5.82	-14.1	0	6	0	67	381.281	5	↓ MOL2 SDF SMILES Flexibase

16579442

Analogs

16579714

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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)	2.49	3.7	-11.1	0	4	0	41	323.245	3	↓ MOL2 SDF SMILES Flexibase

16579524

Analogs

Draw Identity 99% 90% 80% 70%

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)	2.40	5.33	-14.31	0	6	0	67	364.826	5	↓ MOL2 SDF SMILES Flexibase

16579586

Analogs

68048

Draw Identity 99% 90% 80% 70%

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)	2.10	5.53	-15.19	0	6	0	67	326.418	5	↓ MOL2 SDF SMILES Flexibase

16579588

Analogs

39975026
16578759

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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)	2.86	4.5	-9.15	0	4	0	41	337.272	4	↓ MOL2 SDF SMILES Flexibase

16579590

Analogs

Draw Identity 99% 90% 80% 70%

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)	2.31	5.37	-15.91	0	6	0	67	346.836	5	↓ MOL2 SDF SMILES Flexibase

16579634

Analogs

Draw Identity 99% 90% 80% 70%

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)	2.94	5.82	-16.53	0	6	0	67	381.281	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 16365
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 = 16365 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=16365&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": "16365"        

    });
</script>

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