ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

62977255

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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.60	7.67	-59.21	1	7	81	483.61	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.60	7.56	-19.95	0	7	80	482.602	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.60	10.47	-120.42	2	7	82	484.618	5	↓ MOL2 SDF SMILES Flexibase

62977256

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.60	7.69	-57.43	1	7	81	483.61	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.60	7.59	-20.06	0	7	80	482.602	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.60	10.48	-117.86	2	7	82	484.618	5	↓ MOL2 SDF SMILES Flexibase

41586735

Analogs

41586736
41587377
41587378
41587828
41587830

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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)	3.19	5.93	-19.11	0	6	0	77	425.506	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.19	8.74	-68.79	1	6	1	78	426.514	2	↓ MOL2 SDF SMILES Flexibase

41586736

Analogs

41587828
41587830
41586735

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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)	3.19	5.96	-19.27	0	6	0	77	425.506	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.19	8.76	-69.65	1	6	1	78	426.514	2	↓ MOL2 SDF SMILES Flexibase

41586808

Analogs

41586809

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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)	3.42	5.49	-18.47	0	6	0	77	445.924	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.42	8.59	-68.96	1	6	1	78	446.932	2	↓ MOL2 SDF SMILES Flexibase

41586809

Analogs

41586808

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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)	3.42	5.82	-18.85	0	6	0	77	445.924	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.42	8.59	-69.92	1	6	1	78	446.932	2	↓ MOL2 SDF SMILES Flexibase

41586844

Analogs

41586845
41587337
41587338

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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	5.93	-17.26	0	6	0	77	480.369	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.03	9.02	-69.21	1	6	1	78	481.377	2	↓ MOL2 SDF SMILES Flexibase

41586845

Analogs

41587337
41587338
41586844

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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	6.25	-17.64	0	6	0	77	480.369	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.03	9.03	-69.95	1	6	1	78	481.377	2	↓ MOL2 SDF SMILES Flexibase

41586884

Analogs

41586885
41587337
41587338

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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)	3.37	5.42	-18.78	0	6	0	77	445.924	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.37	8.51	-69.9	1	6	1	78	446.932	2	↓ MOL2 SDF SMILES Flexibase

41586885

Analogs

41587337
41587338
41586884

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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)	3.37	5.74	-19.16	0	6	0	77	445.924	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.37	8.52	-70.52	1	6	1	78	446.932	2	↓ MOL2 SDF SMILES Flexibase

41587080

Analogs

41587081
57172528
57172530

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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)	2.38	4.07	-22.91	0	9	0	105	501.557	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.38	7.15	-75	1	9	1	106	502.565	5	↓ MOL2 SDF SMILES Flexibase

41587081

Analogs

57172528
57172530
41587080

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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)	2.38	4.39	-23.37	0	9	0	105	501.557	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.38	7.15	-75.94	1	9	1	106	502.565	5	↓ MOL2 SDF SMILES Flexibase

41587120

Analogs

41587121

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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)	3.49	5.47	-20.31	0	6	0	77	463.914	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.49	8.57	-70.51	1	6	1	78	464.922	2	↓ MOL2 SDF SMILES Flexibase

41587121

Analogs

41587120

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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)	3.49	5.8	-20.72	0	6	0	77	463.914	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.49	8.57	-71.36	1	6	1	78	464.922	2	↓ MOL2 SDF SMILES Flexibase

41587187

Analogs

41587188

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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)	2.79	3.64	-21.51	0	8	0	95	471.531	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.79	6.73	-70.95	1	8	1	96	472.539	4	↓ MOL2 SDF SMILES Flexibase

41587188

Analogs

41587187

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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)	2.79	3.96	-22	0	8	0	95	471.531	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.79	6.74	-71.86	1	8	1	96	472.539	4	↓ MOL2 SDF SMILES Flexibase

41587222

Analogs

41587223
41588135
41588137

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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)	4.26	6.89	-18.46	0	6	0	77	453.56	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.26	9.99	-68.51	1	6	1	78	454.568	3	↓ MOL2 SDF SMILES Flexibase

41587223

Analogs

41588135
41588137
41587222

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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)	4.26	7.22	-18.93	0	6	0	77	453.56	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.26	9.99	-69.33	1	6	1	78	454.568	3	↓ MOL2 SDF SMILES Flexibase

41587262

Analogs

41587263

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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)	2.68	5.68	-21.3	0	9	0	123	456.476	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.68	8.77	-73.99	1	9	1	124	457.484	3	↓ MOL2 SDF SMILES Flexibase

41587263

Analogs

41587262

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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)	2.68	6	-21.66	0	9	0	123	456.476	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.68	8.78	-74.79	1	9	1	124	457.484	3	↓ MOL2 SDF SMILES Flexibase

41587301

Analogs

41587302

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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)	2.91	5.63	-21.25	0	8	0	103	469.515	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.91	8.72	-72.85	1	8	1	104	470.523	4	↓ MOL2 SDF SMILES Flexibase

41587302

Analogs

41587301

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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)	2.91	5.96	-21.67	0	8	0	103	469.515	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.91	8.72	-73.71	1	8	1	104	470.523	4	↓ MOL2 SDF SMILES Flexibase

41587337

Analogs

41587338
41586844
41586845
41586885
41586884

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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)	4.00	5.86	-19.32	0	6	0	77	480.369	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.00	8.95	-69.32	1	6	1	78	481.377	2	↓ MOL2 SDF SMILES Flexibase

41587338

Analogs

41586844
41586845
41586885
41587337
41586884

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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)	4.00	6.18	-19.66	0	6	0	77	480.369	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.00	8.96	-70.16	1	6	1	78	481.377	2	↓ MOL2 SDF SMILES Flexibase

41587377

Analogs

41587828
41587830
41586735

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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)	3.18	5.5	-19.94	0	7	0	86	455.532	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.18	8.31	-69.98	1	7	1	87	456.54	4	↓ MOL2 SDF SMILES Flexibase

41587378

Analogs

41586735

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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)	3.18	5.53	-20.08	0	7	0	86	455.532	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.18	8.32	-70.76	1	7	1	87	456.54	4	↓ MOL2 SDF SMILES Flexibase

41587417

Analogs

41587418

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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)	3.13	5.57	-20.36	0	7	0	86	455.532	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.13	8.37	-70.02	1	7	1	87	456.54	4	↓ MOL2 SDF SMILES Flexibase

41587418

Analogs

54333085
54333086
54333109
41587417

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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)	3.13	5.59	-20.49	0	7	0	86	455.532	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.13	8.39	-70.74	1	7	1	87	456.54	4	↓ MOL2 SDF SMILES Flexibase

41587586

Analogs

41587587
41588478
41588480
54333111
54333112

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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)	2.38	3.55	-22.78	0	9	0	105	501.557	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.38	6.64	-73.28	1	9	1	106	502.565	5	↓ MOL2 SDF SMILES Flexibase

41587587

Analogs

41587586

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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)	2.38	3.88	-23.19	0	9	0	105	501.557	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.38	6.64	-74.1	1	9	1	106	502.565	5	↓ MOL2 SDF SMILES Flexibase

41587615

Analogs

41587616

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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	4.97	-19.78	0	7	0	86	520.401	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.54	8.06	-69.36	1	7	1	87	521.409	3	↓ MOL2 SDF SMILES Flexibase

41587616

Analogs

41587615

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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	5.29	-20.15	0	7	0	86	520.401	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.54	8.07	-70.36	1	7	1	87	521.409	3	↓ MOL2 SDF SMILES Flexibase

41587648

Analogs

41587649

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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	5.5	-18.75	0	6	0	77	490.375	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.50	8.6	-70.01	1	6	1	78	491.383	2	↓ MOL2 SDF SMILES Flexibase

41587649

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41587648

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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)	3.50	5.83	-19.06	0	6	0	77	490.375	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.50	8.6	-70.66	1	6	1	78	491.383	2	↓ MOL2 SDF SMILES Flexibase

41587724

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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)	3.40	5.49	-18.22	0	6	0	77	445.924	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.40	8.59	-69.22	1	6	1	78	446.932	2	↓ MOL2 SDF SMILES Flexibase

41587725

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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)	3.40	5.82	-18.46	0	6	0	77	445.924	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.40	8.59	-70.02	1	6	1	78	446.932	2	↓ MOL2 SDF SMILES Flexibase

41587760

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41587761

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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)	3.53	5.6	-18.09	0	6	0	77	490.375	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.53	8.69	-69.16	1	6	1	78	491.383	2	↓ MOL2 SDF SMILES Flexibase

41587761

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41587760

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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)	3.53	5.92	-18.49	0	6	0	77	490.375	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.53	8.7	-69.97	1	6	1	78	491.383	2	↓ MOL2 SDF SMILES Flexibase

41587828

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41587830
41586735
41586736
41587377

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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)	3.17	5.92	-18.97	0	6	0	77	425.506	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.17	8.73	-68.83	1	6	1	78	426.514	2	↓ MOL2 SDF SMILES Flexibase

41587830

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41587828
41586735
41586736
41587377

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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)	3.17	5.95	-19.18	0	6	0	77	425.506	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.17	8.75	-69.7	1	6	1	78	426.514	2	↓ MOL2 SDF SMILES Flexibase

41587907

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41587908
12442597
12442599

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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)	3.14	5.82	-18.97	0	6	0	77	425.506	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.14	8.63	-68.88	1	6	1	78	426.514	2	↓ MOL2 SDF SMILES Flexibase

41587908

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12442597
12442599

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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)	3.14	5.85	-19.27	0	6	0	77	425.506	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.14	8.64	-69.81	1	6	1	78	426.514	2	↓ MOL2 SDF SMILES Flexibase

41588061

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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)	3.66	6.7	-18.81	0	6	0	77	439.533	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.66	9.51	-68.68	1	6	1	78	440.541	3	↓ MOL2 SDF SMILES Flexibase

41588063

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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)	3.66	6.73	-19.07	0	6	0	77	439.533	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.66	9.52	-69.5	1	6	1	78	440.541	3	↓ MOL2 SDF SMILES Flexibase

41588135

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41587222
41587223

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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)	4.45	7.29	-18.51	0	6	0	77	467.587	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.45	10.39	-68.41	1	6	1	78	468.595	3	↓ MOL2 SDF SMILES Flexibase

41588137

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41587222
41587223

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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)	4.45	7.62	-18.9	0	6	0	77	467.587	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.45	10.39	-69.26	1	6	1	78	468.595	3	↓ MOL2 SDF SMILES Flexibase

41588211

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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)	2.70	5.69	-21.79	0	9	0	123	456.476	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.70	8.78	-73.6	1	9	1	124	457.484	3	↓ MOL2 SDF SMILES Flexibase

41588213

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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)	2.70	6.01	-22.23	0	9	0	123	456.476	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.70	8.79	-74.75	1	9	1	124	457.484	3	↓ MOL2 SDF SMILES Flexibase

41588280

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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)	3.55	5.6	-18.41	0	6	0	77	490.375	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.55	8.69	-69	1	6	1	78	491.383	2	↓ MOL2 SDF SMILES Flexibase

41588282

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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)	3.55	5.92	-18.8	0	6	0	77	490.375	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.55	8.7	-69.94	1	6	1	78	491.383	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 325180
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 = 325180 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=325180&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": "325180"        

    });
</script>

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