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ZINC Item

Suppliers, Protomers, & Similar Substances

868

Analogs

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Popular Name: Thiolutin Thiolutin

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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)	0.79	3.54	-10.67	1	4	0	51	228.298	1	↓ MOL2 SDF SMILES Flexibase

8979434

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8979436

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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)	4.10	-4.27	-21.36	1	7	0	88	463.559	5	↓ MOL2 SDF SMILES Flexibase

8979436

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8979434

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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)	4.10	-3.54	-27.27	1	7	0	88	463.559	5	↓ MOL2 SDF SMILES Flexibase

8979469

Analogs

8979470

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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)	5.16	-3.67	-26.33	1	7	0	88	491.613	7	↓ MOL2 SDF SMILES Flexibase

8979470

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8979469

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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)	5.16	-3.36	-26.99	1	7	0	88	491.613	7	↓ MOL2 SDF SMILES Flexibase

61703941

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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	9.23	-79.61	3	5	2	59	338.436	3	↓ MOL2 SDF SMILES Flexibase

19438634

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19864470
19864473

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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)	0.98	2.39	-59.43	4	4	1	70	243.286	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.98	2	-15.38	3	4	0	68	242.278	3	↓ MOL2 SDF SMILES Flexibase

19438636

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19864470
19864473

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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)	0.98	2.44	-59.06	4	4	1	70	243.286	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.98	1.85	-15.76	3	4	0	68	242.278	3	↓ MOL2 SDF SMILES Flexibase

19442012

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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)	2.60	7.12	-14.61	0	3	0	46	208.22	1	↓ MOL2 SDF SMILES Flexibase

19864009

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1795062

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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)	2.36	3.63	-15.69	1	7	0	81	403.504	7	↓ MOL2 SDF SMILES Flexibase

19864470

Analogs

19864473
37372295
37372297
37372298
37372300

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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)	1.96	4.22	-41.51	3	4	1	59	257.313	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.96	2.65	-11.09	2	4	0	54	256.305	4	↓ MOL2 SDF SMILES Flexibase

19864473

Analogs

37372295
37372297
37372298
37372300
19864470

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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)	1.96	4.33	-43.29	3	4	1	59	257.313	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.96	2.84	-10.24	2	4	0	54	256.305	4	↓ MOL2 SDF SMILES Flexibase

20615124

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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)	5.97	6.72	-37.51	2	5	1	69	419.258	3	↓ MOL2 SDF SMILES Flexibase

20615162

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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)	4.37	5.76	-39.06	4	9	1	134	419.204	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.01	4.35	-106.85	1	9	-2	142	416.18	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.55	6.4	-57.35	2	9	-1	139	417.188	3	↓ MOL2 SDF SMILES Flexibase

20615761

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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)	3.90	7.19	-37.38	3	6	0	95	407.167	4	↓ MOL2 SDF SMILES Flexibase

12042439

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3237273

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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)	4.11	-4.31	-15.19	1	5	0	76	339.372	3	↓ MOL2 SDF SMILES Flexibase

36533828

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5100137

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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

22672952

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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	9.24	-20	1	4	0	51	336.416	4	↓ MOL2 SDF SMILES Flexibase

22673061

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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)	5.09	10.79	-19.8	1	4	0	51	364.47	6	↓ MOL2 SDF SMILES Flexibase

12536882

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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)	4.15	6.54	-14.02	1	5	0	49	359.429	3	↓ MOL2 SDF SMILES Flexibase

13007981

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13007982

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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)	4.41	12.22	-42.66	2	5	1	56	386.475	4	↓ MOL2 SDF SMILES Flexibase

13007982

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13007981

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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)	4.41	12.14	-43.34	2	5	1	56	386.475	4	↓ MOL2 SDF SMILES Flexibase

13128618

Analogs

13128619

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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	9.96	-35.13	3	9	1	120	506.608	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.32	8.13	-40.9	2	9	0	123	505.6	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.87	10.01	-32.03	3	9	1	120	506.608	10	↓ MOL2 SDF SMILES Flexibase

13128619

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13128618

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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	9.98	-34.98	3	9	1	120	506.608	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.32	8.17	-40.76	2	9	0	123	505.6	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.87	9.93	-31.33	3	9	1	120	506.608	10	↓ MOL2 SDF SMILES Flexibase

22777265

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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)	4.15	11.02	-49.95	1	5	1	39	400.502	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.15	8.64	-13.61	0	5	0	38	399.494	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.15	11.02	-41.09	1	5	1	39	400.502	4	↓ MOL2 SDF SMILES Flexibase

62542423

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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)	2.91	7.18	-12.77	0	3	0	39	225.247	3	↓ MOL2 SDF SMILES Flexibase

62595198

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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	5.75	-120.95	1	7	-2	121	463.24	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.87	5.54	-45.03	2	7	-1	119	464.248	4	↓ MOL2 SDF SMILES Flexibase

13425104

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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)	-0.81	-4.18	-39.67	9	14	1	215	443.4	5	↓ MOL2 SDF SMILES Flexibase

13425105

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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)	-0.81	-4.41	-39.72	9	14	1	215	443.4	5	↓ MOL2 SDF SMILES Flexibase

13669066

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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)	4.63	10.87	-20.17	1	5	0	60	388.467	8	↓ MOL2 SDF SMILES Flexibase

13670103

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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)	4.14	10.51	-28.87	1	6	0	77	374.396	6	↓ MOL2 SDF SMILES Flexibase

13670304

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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)	3.75	9.7	-18.04	1	4	0	51	330.387	4	↓ MOL2 SDF SMILES Flexibase

13670754

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3928471

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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)	3.75	9.26	-18.88	1	5	0	60	360.413	6	↓ MOL2 SDF SMILES Flexibase

13671223

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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)	4.16	11.19	-23	1	4	0	51	394.471	7	↓ MOL2 SDF SMILES Flexibase

13671295

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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	9.14	-19.42	1	5	0	60	346.386	5	↓ MOL2 SDF SMILES Flexibase

54844746

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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)	3.54	10.09	-23.44	1	5	0	72	346.386	4	↓ MOL2 SDF SMILES Flexibase

58308499

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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)	3.74	5.2	-110.85	1	7	-2	121	402.334	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.74	5.2	-42.19	2	7	-1	119	403.342	4	↓ MOL2 SDF SMILES Flexibase

58540728

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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)	4.65	9.8	-15.2	0	4	0	34	378.497	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.65	12.16	-49.39	1	4	1	36	379.505	6	↓ MOL2 SDF SMILES Flexibase

59514615

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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)	4.25	4.1	-59.8	1	9	-1	134	523.568	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.25	3.66	-21.09	2	9	0	132	524.576	7	↓ MOL2 SDF SMILES Flexibase

60522911

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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)	4.48	8.51	-12.53	1	3	0	42	357.331	4	↓ MOL2 SDF SMILES Flexibase

945352

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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)	4.82	-0.23	-13.62	1	4	0	51	395.256	3	↓ MOL2 SDF SMILES Flexibase

13672998

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19897190

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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	7.34	-51.52	2	5	1	56	298.366	5	↓ MOL2 SDF SMILES Flexibase

947131

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4075735

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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)	5.49	1.14	-21.27	1	5	0	68	420.468	5	↓ MOL2 SDF SMILES Flexibase

947132

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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)	5.32	0.23	-13.94	1	4	0	51	385.25	3	↓ MOL2 SDF SMILES Flexibase

947133

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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	3.39	-18.43	1	4	0	51	388.32	3	↓ MOL2 SDF SMILES Flexibase

947135

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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)	4.29	2	-18.51	1	4	0	51	352.34	3	↓ MOL2 SDF SMILES Flexibase

13673999

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3928504

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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	9.23	-51.77	2	5	1	56	338.431	6	↓ MOL2 SDF SMILES Flexibase

13675394

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10113171

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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)	3.83	9.55	-18.19	1	5	0	54	385.467	5	↓ MOL2 SDF SMILES Flexibase

1131928

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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)	2.78	6.47	-25.5	1	8	0	98	451.504	5	↓ MOL2 SDF SMILES Flexibase

1131942

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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)	3.44	7.09	-64.11	1	8	-1	112	463.52	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.37	7.65	-30.54	2	8	0	113	464.528	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 565
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 = 565 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=565&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": "565"        

    });
</script>

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