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ZINC Item

Suppliers, Protomers, & Similar Substances

20130164

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)	4.12	8.23	-13.36	2	7	0	119	445.567	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.12	8.09	-51.49	3	7	1	121	446.575	7	↓ MOL2 SDF SMILES Flexibase

20130166

Analogs

19851615
19851618

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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)	4.12	8.57	-10.53	2	7	0	119	445.567	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.12	8.39	-53.29	3	7	1	121	446.575	7	↓ MOL2 SDF SMILES Flexibase

20130170

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)	4.12	8.32	-10.37	2	7	0	119	445.567	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.12	8.14	-53.04	3	7	1	121	446.575	7	↓ MOL2 SDF SMILES Flexibase

20130173

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)	4.12	7.97	-13.39	2	7	0	119	445.567	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.12	7.83	-51.46	3	7	1	121	446.575	7	↓ MOL2 SDF SMILES Flexibase

35895422

Analogs

44616

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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)	3.04	5.71	-9.95	2	5	0	101	349.825	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.04	5.51	-46.37	3	5	1	102	350.833	1	↓ MOL2 SDF SMILES Flexibase

35895452

Analogs

4730480
13513002
13513005

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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)	2.65	6.06	-6.34	2	5	0	101	394.276	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.65	5.87	-42.59	3	5	1	102	395.284	1	↓ MOL2 SDF SMILES Flexibase

35896893

Analogs

35896895
1301511
4427012

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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)	4.03	7.69	-7.59	2	5	0	101	422.33	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.03	7.53	-46.92	3	5	1	102	423.338	3	↓ MOL2 SDF SMILES Flexibase

35896895

Analogs

1301511
4427012

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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)	4.03	7.38	-10.55	2	5	0	101	422.33	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.03	7.17	-42.71	3	5	1	102	423.338	3	↓ MOL2 SDF SMILES Flexibase

35896923

Analogs

5690491
4312498

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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)	3.62	7.73	-7.18	2	5	0	101	411.431	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.62	7.53	-43.39	3	5	1	102	412.439	4	↓ MOL2 SDF SMILES Flexibase

20000113

Analogs

33781328
660224
19852137
19852143

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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)	2.53	6.16	-12.2	2	7	0	127	373.416	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.53	5.98	-53.8	3	7	1	129	374.424	3	↓ MOL2 SDF SMILES Flexibase

20000166

Analogs

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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)	2.72	8.04	-11.66	2	8	0	136	417.469	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.72	7.88	-53.24	3	8	1	138	418.477	5	↓ MOL2 SDF SMILES Flexibase

20000203

Analogs

4813380

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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	2.65	-22.08	4	9	0	162	418.457	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.74	2.48	-63.21	5	9	1	164	419.465	5	↓ MOL2 SDF SMILES Flexibase

20000208

Analogs

4813380

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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	2.35	-23.52	4	9	0	162	418.457	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.74	2.17	-66.4	5	9	1	164	419.465	5	↓ MOL2 SDF SMILES Flexibase

20000219

Analogs

19851767
19851769

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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)	3.12	7.19	-10.94	2	7	0	119	417.513	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.12	7.02	-53.4	3	7	1	121	418.521	5	↓ MOL2 SDF SMILES Flexibase

20000223

Analogs

19851767
19851769

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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)	3.12	7.2	-10.67	2	7	0	119	417.513	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.12	7.01	-53.31	3	7	1	121	418.521	5	↓ MOL2 SDF SMILES Flexibase

20000227

Analogs

19851767

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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)	3.12	6.88	-13.1	2	7	0	119	417.513	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.12	6.71	-54.42	3	7	1	121	418.521	5	↓ MOL2 SDF SMILES Flexibase

20000301

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)	2.63	8.82	-16.11	2	8	0	136	445.523	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.63	8.65	-62.16	3	8	1	138	446.531	6	↓ MOL2 SDF SMILES Flexibase

20000321

Analogs

658967
1258093

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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)	3.16	6.35	-8.56	2	6	0	110	373.46	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.16	6.18	-50.11	3	6	1	111	374.468	3	↓ MOL2 SDF SMILES Flexibase

20000395

Analogs

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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)	3.73	8.75	-11.27	2	7	0	127	401.47	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.73	8.58	-54.76	3	7	1	129	402.478	4	↓ MOL2 SDF SMILES Flexibase

20000604

Analogs

19851873
19851876

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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)	2.89	6.13	-13.18	2	7	0	119	403.486	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.89	5.98	-54.2	3	7	1	121	404.494	5	↓ MOL2 SDF SMILES Flexibase

20000608

Analogs

19851873
19851876

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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)	2.89	6.45	-10.62	2	7	0	119	403.486	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.89	6.27	-53.25	3	7	1	121	404.494	5	↓ MOL2 SDF SMILES Flexibase

20000612

Analogs

19851873
19851915

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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)	2.89	6.16	-13.2	2	7	0	119	403.486	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.89	5.99	-54.29	3	7	1	121	404.494	5	↓ MOL2 SDF SMILES Flexibase

20000616

Analogs

19851876
19851915

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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)	3.26	6.96	-13.06	2	7	0	119	417.513	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.26	6.79	-53.95	3	7	1	121	418.521	6	↓ MOL2 SDF SMILES Flexibase

20000619

Analogs

19851873
19851876

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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)	3.26	7.28	-10.51	2	7	0	119	417.513	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.26	7.1	-53.26	3	7	1	121	418.521	6	↓ MOL2 SDF SMILES Flexibase

20000623

Analogs

19851873
19851876

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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)	3.26	6.69	-12.93	2	7	0	119	417.513	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.26	6.52	-54.14	3	7	1	121	418.521	6	↓ MOL2 SDF SMILES Flexibase

20000627

Analogs

1306182
1306184

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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)	3.63	7.77	-13.09	2	7	0	119	431.54	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.63	7.62	-52.02	3	7	1	121	432.548	6	↓ MOL2 SDF SMILES Flexibase

1789976

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)	2.25	7.9	-16.62	2	8	0	136	431.496	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.25	7.72	-62.42	3	8	1	138	432.504	5	↓ MOL2 SDF SMILES Flexibase

1789978

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)	2.25	7.52	-14.42	2	8	0	136	431.496	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.25	7.38	-57.6	3	8	1	138	432.504	5	↓ MOL2 SDF SMILES Flexibase

1789979

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)	2.25	7.51	-14.38	2	8	0	136	431.496	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.25	7.37	-57.4	3	8	1	138	432.504	5	↓ MOL2 SDF SMILES Flexibase

1789981

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)	2.25	7.88	-17.62	2	8	0	136	431.496	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.25	7.72	-61.44	3	8	1	138	432.504	5	↓ MOL2 SDF SMILES Flexibase

5199775

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)	2.62	5.65	-10.54	2	5	0	101	351.36	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.70	3.73	-121.54	3	5	2	101	353.376	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.62	5.46	-51.99	3	5	1	102	352.368	1	↓ MOL2 SDF SMILES Flexibase

5199789

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)	2.47	5.91	-7.44	2	6	0	104	358.449	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.55	2.13	-109.76	3	6	2	104	360.465	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.47	5.72	-45.11	3	6	1	105	359.457	2	↓ MOL2 SDF SMILES Flexibase

5199794

Analogs

15320626
35989223

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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	2.67	-8.45	3	6	0	121	331.379	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.97	0.3	-114.89	4	6	2	121	333.395	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.88	2.48	-47.79	4	6	1	122	332.387	1	↓ MOL2 SDF SMILES Flexibase

5199824

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.47	5.67	-9.4	2	6	0	104	358.449	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.55	2.36	-105.01	3	6	2	104	360.465	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.47	5.46	-43.85	3	6	1	105	359.457	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 26140
filter.purchasability = annotated
page.format = targets
page.num = 1

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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 = 26140 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=26140&filter.purchasability=annotated

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<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": "26140"        

    });
</script>

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