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ZINC Item

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44993451

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)	1.97	1.5	-9.73	2	5	0	67	245.282	4	↓ MOL2 SDF SMILES Flexibase

44993555

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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)	3.03	3.02	-9.41	2	5	0	67	273.336	6	↓ MOL2 SDF SMILES Flexibase

44993557

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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)	1.59	0.65	-10.25	2	5	0	67	231.255	3	↓ MOL2 SDF SMILES Flexibase

44993589

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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	2.03	-9.36	2	5	0	67	257.293	5	↓ MOL2 SDF SMILES Flexibase

34560362

Analogs

16159752

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Popular Name: methyl methyl

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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	3.52	-8.73	0	4	0	52	239.177	3	↓ MOL2 SDF SMILES Flexibase

44994964

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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	2.25	-9.58	2	5	0	67	259.309	5	↓ MOL2 SDF SMILES Flexibase

44995291

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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	1.95	-8.74	2	5	0	67	299.252	5	↓ MOL2 SDF SMILES Flexibase

44995311

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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)	1.58	0.56	-10.29	2	6	0	76	275.308	6	↓ MOL2 SDF SMILES Flexibase

50667032

Analogs

25253560
25391933

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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)	1.71	2.57	-11.98	2	6	0	84	311.341	7	↓ MOL2 SDF SMILES Flexibase

71512075

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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	1.18	-47.89	3	3	1	54	211.191	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.82	0.77	-6.54	2	3	0	52	210.183	2	↓ MOL2 SDF SMILES Flexibase

71531524

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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	1.99	-49.87	3	3	1	54	225.218	3	↓ MOL2 SDF SMILES Flexibase

71560689

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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	2.8	-49.53	3	4	1	63	247.318	6	↓ MOL2 SDF SMILES Flexibase

71560696

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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)	3.06	2.83	-47.74	3	4	1	63	247.318	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.06	2.42	-6.58	2	4	0	61	246.31	6	↓ MOL2 SDF SMILES Flexibase

71562839

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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	0.52	-49.94	3	5	1	72	249.29	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.51	0.11	-8.77	2	5	0	71	248.282	6	↓ MOL2 SDF SMILES Flexibase

52944049

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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)	3.03	4.35	-11.35	0	5	0	62	261.277	5	↓ MOL2 SDF SMILES Flexibase

52944050

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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	3.36	-58.91	0	5	-1	75	232.215	3	↓ MOL2 SDF SMILES Flexibase

71586475

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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)	2.55	3.5	-49.33	3	4	1	63	261.345	6	↓ MOL2 SDF SMILES Flexibase

71586479

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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	3.58	-49.54	3	4	1	63	261.345	7	↓ MOL2 SDF SMILES Flexibase

19441193

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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)	3.36	6.08	-42.44	0	4	-1	66	285.106	4	↓ MOL2 SDF SMILES Flexibase

36157418

Analogs

11586989

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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	2.39	-46.04	3	3	1	54	203.265	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.39	1.98	-6.16	2	3	0	52	202.257	2	↓ MOL2 SDF SMILES Flexibase

36158655

Analogs

11586991

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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	1.16	-51.25	3	3	1	54	211.191	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.82	0.75	-6.86	2	3	0	52	210.183	2	↓ MOL2 SDF SMILES Flexibase

36158662

Analogs

36162177
36903611
36903612
36903691
11586991

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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	1.25	-46.95	3	3	1	54	211.191	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.82	0.84	-7.24	2	3	0	52	210.183	2	↓ MOL2 SDF SMILES Flexibase

36159387

Analogs

11587010
11587005
11587006

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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	2.96	-48.26	3	3	1	54	217.292	3	↓ MOL2 SDF SMILES Flexibase

36159389

Analogs

11587060
11587059
11587049

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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	2.92	-42.83	3	3	1	54	217.292	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.08	2.51	-6.34	2	3	0	52	216.284	2	↓ MOL2 SDF SMILES Flexibase

36159391

Analogs

11587060
11587059
11587049

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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	2.92	-42.77	3	3	1	54	217.292	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.08	2.6	-5.91	2	3	0	52	216.284	2	↓ MOL2 SDF SMILES Flexibase

36159412

Analogs

11586989

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.77	2.92	-46.08	3	3	1	54	217.292	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.77	2.51	-6.41	2	3	0	52	216.284	2	↓ MOL2 SDF SMILES Flexibase

36159666

Analogs

11586994
11587069
11587070

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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	1.25	-47.92	3	4	1	63	219.264	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.00	0.84	-6.89	2	4	0	61	218.256	4	↓ MOL2 SDF SMILES Flexibase

36160926

Analogs

36163076
36163641
36172153

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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)	3.87	5.69	-6.18	0	2	0	26	221.687	3	↓ MOL2 SDF SMILES Flexibase

36160930

Analogs

36163076

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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)	3.79	5.47	-6.65	0	2	0	26	221.687	2	↓ MOL2 SDF SMILES Flexibase

36160933

Analogs

36163076

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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)	3.79	5.64	-6.05	0	2	0	26	221.687	2	↓ MOL2 SDF SMILES Flexibase

36160937

Analogs

36163644
36903561

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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)	3.79	5.6	-6.03	0	2	0	26	221.687	2	↓ MOL2 SDF SMILES Flexibase

36160941

Analogs

36164495
36903671
36903672
36903719
45355762

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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)	1.72	0.4	-51.43	3	4	1	63	223.227	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.72	-0.01	-8.51	2	4	0	61	222.219	3	↓ MOL2 SDF SMILES Flexibase

36161427

Analogs

11587012

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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	1.91	-51.76	3	3	1	54	225.218	3	↓ MOL2 SDF SMILES Flexibase

36161430

Analogs

11587063

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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	1.88	-47.34	3	3	1	54	225.218	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.51	1.53	-5.11	2	3	0	52	224.21	2	↓ MOL2 SDF SMILES Flexibase

36161434

Analogs

11587063

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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	1.87	-47.38	3	3	1	54	225.218	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.51	1.53	-6.15	2	3	0	52	224.21	2	↓ MOL2 SDF SMILES Flexibase

36161441

Analogs

36162177
36903611
36903612
36903660
36903691

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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	1.93	-49.27	3	3	1	54	225.218	3	↓ MOL2 SDF SMILES Flexibase

36161445

Analogs

36903611
36903612
36903691
11587064

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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	1.9	-44.02	3	3	1	54	225.218	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.51	1.55	-5.22	2	3	0	52	224.21	2	↓ MOL2 SDF SMILES Flexibase

36161448

Analogs

36903611
36903612
36903691
11587064

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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	1.89	-43.65	3	3	1	54	225.218	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.51	1.55	-6.5	2	3	0	52	224.21	2	↓ MOL2 SDF SMILES Flexibase

36161698

Analogs

12505054

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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)	3.50	4.95	-6.38	0	2	0	26	225.65	2	↓ MOL2 SDF SMILES Flexibase

36162174

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)	3.22	4.37	-6.73	0	2	0	26	229.613	2	↓ MOL2 SDF SMILES Flexibase

36162177

Analogs

36158662
36161441

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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)	3.22	4.47	-6.91	0	2	0	26	229.613	2	↓ MOL2 SDF SMILES Flexibase

36162246

Analogs

11587031
11587027
11587026

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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	3.74	-47.29	3	3	1	54	231.319	4	↓ MOL2 SDF SMILES Flexibase

36162291

Analogs

11587010
11587005
11587006

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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)	2.57	3.66	-48.55	3	3	1	54	231.319	3	↓ MOL2 SDF SMILES Flexibase

36162294

Analogs

11587060
11587059
11587049

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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	3.62	-42.94	3	3	1	54	231.319	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.45	3.21	-6.31	2	3	0	52	230.311	2	↓ MOL2 SDF SMILES Flexibase

36162297

Analogs

11587060
11587059
11587049

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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	3.63	-42.8	3	3	1	54	231.319	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.45	3.31	-5.83	2	3	0	52	230.311	2	↓ MOL2 SDF SMILES Flexibase

36162625

Analogs

11587015
11587017

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.80	2	-49.74	3	4	1	63	233.291	5	↓ MOL2 SDF SMILES Flexibase

36162628

Analogs

11587069
11587070
11587073

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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)	0.68	1.97	-44.49	3	4	1	63	233.291	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.68	1.62	-5.7	2	4	0	61	232.283	4	↓ MOL2 SDF SMILES Flexibase

36162631

Analogs

11587069
11587070
11587073

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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)	0.68	1.97	-44.45	3	4	1	63	233.291	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.68	1.62	-6.95	2	4	0	61	232.283	4	↓ MOL2 SDF SMILES Flexibase

36163130

Analogs

11586997

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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)	1.61	-0.24	-47.81	3	5	1	72	235.263	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.61	-0.64	-9.34	2	5	0	71	234.255	4	↓ MOL2 SDF SMILES Flexibase

36163641

Analogs

36172153
36160926
36163076

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.47	6.17	-6.02	0	2	0	26	235.714	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 9987
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 = 9987 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=9987&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": "9987"        

    });
</script>

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