ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

11974241

Analogs

11974248

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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)	3.05	0.68	-14.71	1	5	0	65	339.391	5	↓ MOL2 SDF SMILES Flexibase

11974248

Analogs

11974241

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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)	3.05	0.65	-13.22	1	5	0	65	339.391	5	↓ MOL2 SDF SMILES Flexibase

11976712

Analogs

11976725

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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	-0.95	-12.04	1	5	0	59	400.906	6	↓ MOL2 SDF SMILES Flexibase

11976725

Analogs

11976712

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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	-1.04	-11.83	1	5	0	59	400.906	6	↓ MOL2 SDF SMILES Flexibase

11983030

Analogs

11983033
34442690
36517966

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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)	4.40	1.37	-10.61	1	3	0	38	343.373	5	↓ MOL2 SDF SMILES Flexibase

11983033

Analogs

34442690
36517966
11983030

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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)	4.40	1.43	-9.73	1	3	0	38	343.373	5	↓ MOL2 SDF SMILES Flexibase

71589624

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)	3.31	6.23	-58.23	1	6	-1	96	360.411	5	↓ MOL2 SDF SMILES Flexibase

12034840

Analogs

12034842

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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)	3.05	-2.16	-22.77	2	7	0	94	430.888	8	↓ MOL2 SDF SMILES Flexibase

12034842

Analogs

12034840

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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)	3.05	-2.16	-20.94	2	7	0	94	430.888	8	↓ MOL2 SDF SMILES Flexibase

12039499

Analogs

12039501

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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	-3.85	-18.12	1	5	0	72	385.485	5	↓ MOL2 SDF SMILES Flexibase

12039501

Analogs

12039499

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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	-3.84	-17.71	1	5	0	72	385.485	5	↓ MOL2 SDF SMILES Flexibase

12040343

Analogs

12040346

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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)	4.59	1.81	-12.23	1	3	0	38	361.363	6	↓ MOL2 SDF SMILES Flexibase

12040346

Analogs

12040343

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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)	4.59	1.73	-10.45	1	3	0	38	361.363	6	↓ MOL2 SDF SMILES Flexibase

12041081

Analogs

12041084

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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)	3.54	0.37	-16.22	1	5	0	65	385.485	7	↓ MOL2 SDF SMILES Flexibase

12041084

Analogs

12041081

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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)	3.54	0.35	-14.75	1	5	0	65	385.485	7	↓ MOL2 SDF SMILES Flexibase

12041769

Analogs

12041772

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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	0.6	-15.82	1	4	0	55	355.409	5	↓ MOL2 SDF SMILES Flexibase

12041772

Analogs

12041769

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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	0.58	-16.36	1	4	0	55	355.409	5	↓ MOL2 SDF SMILES Flexibase

12042151

Analogs

12042153

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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)	3.00	0.59	-17.15	1	6	0	74	369.417	7	↓ MOL2 SDF SMILES Flexibase

12042153

Analogs

12042151

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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)	3.00	0.57	-15.62	1	6	0	74	369.417	7	↓ MOL2 SDF SMILES Flexibase

12219281

Analogs

12219282

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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)	2.49	-0.84	-15.61	2	7	0	94	410.47	7	↓ MOL2 SDF SMILES Flexibase

12219282

Analogs

12219281

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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)	2.49	-0.83	-14.94	2	7	0	94	410.47	7	↓ MOL2 SDF SMILES Flexibase

67459372

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)	3.36	6.7	-46.44	3	3	1	46	284.379	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.36	6.28	-7.55	2	3	0	44	283.371	3	↓ MOL2 SDF SMILES Flexibase

67459374

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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	6.72	-46.25	3	3	1	46	284.379	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.36	6.34	-6.24	2	3	0	44	283.371	3	↓ MOL2 SDF SMILES Flexibase

67473196

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)	1.72	4.48	-50.51	4	4	1	66	283.351	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.72	4.1	-11.86	3	4	0	64	282.343	3	↓ MOL2 SDF SMILES Flexibase

67473197

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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	4.51	-50.07	4	4	1	66	283.351	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.72	4.07	-13.32	3	4	0	64	282.343	3	↓ MOL2 SDF SMILES Flexibase

67473306

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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	5.74	-49.07	3	3	1	46	292.305	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.77	5.32	-7.67	2	3	0	44	291.297	3	↓ MOL2 SDF SMILES Flexibase

67473307

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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	5.77	-48.6	3	3	1	46	292.305	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.77	5.39	-6.49	2	3	0	44	291.297	3	↓ MOL2 SDF SMILES Flexibase

67540569

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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)	1.49	5.01	-98.78	6	3	2	65	270.376	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.49	4.59	-48.68	5	3	1	63	269.368	4	↓ MOL2 SDF SMILES Flexibase

67540571

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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)	1.49	5.04	-98.81	6	3	2	65	270.376	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.49	4.66	-47.98	5	3	1	63	269.368	4	↓ MOL2 SDF SMILES Flexibase

67742164

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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)	1.67	5.16	-48.03	4	4	1	66	283.351	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.67	4.79	-11.49	3	4	0	64	282.343	3	↓ MOL2 SDF SMILES Flexibase

67742166

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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)	1.67	5.13	-47.27	4	4	1	66	283.351	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.67	4.71	-12.25	3	4	0	64	282.343	3	↓ MOL2 SDF SMILES Flexibase

67743478

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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)	3.00	6.66	-58.5	4	4	1	66	345.85	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.00	6.24	-12.11	3	4	0	64	344.842	4	↓ MOL2 SDF SMILES Flexibase

67743484

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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)	3.00	6.7	-57.72	4	4	1	66	345.85	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.00	6.32	-11.11	3	4	0	64	344.842	4	↓ MOL2 SDF SMILES Flexibase

67934620

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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	4.8	-47.04	3	4	1	55	286.351	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	4.38	-9.92	2	4	0	54	285.343	4	↓ MOL2 SDF SMILES Flexibase

67934621

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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	4.83	-46.53	3	4	1	55	286.351	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	4.45	-8.38	2	4	0	54	285.343	4	↓ MOL2 SDF SMILES Flexibase

67954613

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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)	1.13	0.98	-48.57	5	4	1	77	286.351	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.13	0.59	-9.66	4	4	0	76	285.343	4	↓ MOL2 SDF SMILES Flexibase

67954614

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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)	1.13	1	-48.5	5	4	1	77	286.351	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.13	0.56	-11.29	4	4	0	76	285.343	4	↓ MOL2 SDF SMILES Flexibase

67955180

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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	6.95	-44.98	3	2	1	37	276.306	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.18	6.58	-6.43	2	2	0	35	275.298	2	↓ MOL2 SDF SMILES Flexibase

67955181

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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	6.99	-44.44	3	2	1	37	276.306	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.18	6.55	-7.54	2	2	0	35	275.298	2	↓ MOL2 SDF SMILES Flexibase

67955433

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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)	3.56	7.28	-43.97	3	2	1	37	274.771	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.56	6.85	-7.35	2	2	0	35	273.763	2	↓ MOL2 SDF SMILES Flexibase

67955435

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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)	3.56	7.3	-43.5	3	2	1	37	274.771	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.56	6.92	-6.05	2	2	0	35	273.763	2	↓ MOL2 SDF SMILES Flexibase

67956388

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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)	1.69	4.23	-99.64	6	3	2	65	256.349	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.69	3.83	-46.02	5	3	1	63	255.341	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.69	3.81	-47.25	5	3	1	63	255.341	3	↓ MOL2 SDF SMILES Flexibase

67956390

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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)	1.69	4.26	-99.89	6	3	2	65	256.349	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.69	3.86	-45.48	5	3	1	63	255.341	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.69	3.88	-46.86	5	3	1	63	255.341	3	↓ MOL2 SDF SMILES Flexibase

67965802

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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	4.48	-55.99	4	4	1	66	283.351	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.70	4.06	-13.17	3	4	0	64	282.343	3	↓ MOL2 SDF SMILES Flexibase

67965804

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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	4.51	-55.23	4	4	1	66	283.351	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.70	4.13	-12.03	3	4	0	64	282.343	3	↓ MOL2 SDF SMILES Flexibase

67966178

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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)	2.27	5.4	-53.94	3	5	1	65	334.367	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.27	4.98	-10.62	2	5	0	63	333.359	5	↓ MOL2 SDF SMILES Flexibase

67966181

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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)	2.27	5.42	-53.25	3	5	1	65	334.367	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.27	5.04	-9.48	2	5	0	63	333.359	5	↓ MOL2 SDF SMILES Flexibase

67966541

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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)	2.67	5.57	-46.69	3	3	1	46	274.315	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	5.18	-8.79	2	3	0	44	273.307	3	↓ MOL2 SDF SMILES Flexibase

67966542

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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)	2.67	5.6	-46.32	3	3	1	46	274.315	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	5.16	-10.32	2	3	0	44	273.307	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 62438
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 = 62438 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=62438&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": "62438"        

    });
</script>

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