ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

41534361

Analogs

41534365
41534438
41534445
41534448
41534452

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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)	2.21	10.77	-67.49	1	5	0	65	354.45	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.21	9.84	-44.96	2	5	1	62	355.458	6	↓ MOL2 SDF SMILES Flexibase

41534365

Analogs

41534438
41534445
41534448
41534452
41534456

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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)	2.21	11.12	-71.19	1	5	0	65	354.45	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.21	10.18	-48.9	2	5	1	62	355.458	6	↓ MOL2 SDF SMILES Flexibase

41534368

Analogs

41534372
41533764
41533768

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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)	2.32	10.42	-64.02	1	5	0	65	372.44	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.32	9.5	-40.54	2	5	1	62	373.448	6	↓ MOL2 SDF SMILES Flexibase

41534372

Analogs

41533764
41533768
41534368

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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)	2.32	10.73	-49.77	1	5	0	65	372.44	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.32	9.96	-41.5	2	5	1	62	373.448	6	↓ MOL2 SDF SMILES Flexibase

41534376

Analogs

41534380
41533772
41533776

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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)	2.35	10.84	-69.23	1	5	0	65	372.44	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.35	9.91	-47.2	2	5	1	62	373.448	6	↓ MOL2 SDF SMILES Flexibase

41534380

Analogs

41533772
41533776
41534376

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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)	2.35	11.18	-75.73	1	5	0	65	372.44	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.35	10.25	-53.82	2	5	1	62	373.448	6	↓ MOL2 SDF SMILES Flexibase

41534384

Analogs

41534388
41533780
41533784

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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)	2.37	10.83	-67.21	1	5	0	65	372.44	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.37	9.91	-48.02	2	5	1	62	373.448	6	↓ MOL2 SDF SMILES Flexibase

41534388

Analogs

41533780
41533784
41534384

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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)	2.37	11.3	-70.6	1	5	0	65	372.44	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.37	10.37	-51.76	2	5	1	62	373.448	6	↓ MOL2 SDF SMILES Flexibase

41534392

Analogs

41534396
41533788
41533791

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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	11.29	-68.17	1	5	0	65	388.895	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.86	10.35	-46.37	2	5	1	62	389.903	6	↓ MOL2 SDF SMILES Flexibase

41534396

Analogs

41533788
41533791
41534392

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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	11.63	-67.21	1	5	0	65	388.895	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.86	10.69	-48.38	2	5	1	62	389.903	6	↓ MOL2 SDF SMILES Flexibase

41534400

Analogs

41534404
41533795
41533799

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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	11.3	-66.7	1	5	0	65	388.895	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.89	10.36	-47.26	2	5	1	62	389.903	6	↓ MOL2 SDF SMILES Flexibase

41534404

Analogs

41533795
41533799
41534400

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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	11.76	-69.95	1	5	0	65	388.895	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.89	10.82	-50.92	2	5	1	62	389.903	6	↓ MOL2 SDF SMILES Flexibase

41534408

Analogs

41534412
41533803
41533807

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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	11.75	-67.54	1	5	0	65	423.34	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.49	10.81	-48.78	2	5	1	62	424.348	6	↓ MOL2 SDF SMILES Flexibase

41534412

Analogs

41533803
41533807
41534408

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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	12.21	-72.28	1	5	0	65	423.34	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.49	11.27	-53.99	2	5	1	62	424.348	6	↓ MOL2 SDF SMILES Flexibase

41534416

Analogs

41534420
41533811
41533815

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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)	2.14	11.49	-67.18	1	8	0	111	399.447	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.14	10.55	-53.57	2	8	1	108	400.455	7	↓ MOL2 SDF SMILES Flexibase

41534420

Analogs

41533811
41533815
41534416

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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)	2.14	11.83	-66.66	1	8	0	111	399.447	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.14	10.9	-53.63	2	8	1	108	400.455	7	↓ MOL2 SDF SMILES Flexibase

41534424

Analogs

41534427
41533819
41533823

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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)	2.99	11.39	-68.02	1	5	0	65	433.346	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.99	10.45	-46.39	2	5	1	62	434.354	6	↓ MOL2 SDF SMILES Flexibase

41534427

Analogs

41533819
41533823
41534424

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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)	2.99	11.73	-66.92	1	5	0	65	433.346	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.99	10.8	-48.25	2	5	1	62	434.354	6	↓ MOL2 SDF SMILES Flexibase

41534430

Analogs

41534434
6563622
6563625
41533827

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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)	2.17	11.49	-69.18	1	8	0	111	399.447	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.17	10.55	-55.07	2	8	1	108	400.455	7	↓ MOL2 SDF SMILES Flexibase

41534434

Analogs

6563622
6563625
41533827

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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)	2.17	11.95	-73.32	1	8	0	111	399.447	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.17	11.02	-59.32	2	8	1	108	400.455	7	↓ MOL2 SDF SMILES Flexibase

41534438

Analogs

41534442
41534445
41534448
41534452
41534456

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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)	2.66	11.45	-67.21	1	5	0	65	368.477	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.66	10.52	-44.89	2	5	1	62	369.485	6	↓ MOL2 SDF SMILES Flexibase

41534442

Analogs

41534445
41534448
41534452
41534456
41534438

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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)	2.66	11.79	-71.27	1	5	0	65	368.477	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.66	10.86	-48.79	2	5	1	62	369.485	6	↓ MOL2 SDF SMILES Flexibase

41534445

Analogs

41534448
41534452
41534456
41533835
41533839

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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)	3.72	12.69	-67.21	1	5	0	65	396.531	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.72	11.76	-45.24	2	5	1	62	397.539	7	↓ MOL2 SDF SMILES Flexibase

41534448

Analogs

41534452
41534456
41533835
41533839
41533843

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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)	3.72	13.05	-71.16	1	5	0	65	396.531	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.72	12.12	-48.87	2	5	1	62	397.539	7	↓ MOL2 SDF SMILES Flexibase

41534452

Analogs

41534456
41533835
41533839
41533843

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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)	3.91	13.1	-67.29	1	5	0	65	410.558	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.91	12.16	-45.46	2	5	1	62	411.566	7	↓ MOL2 SDF SMILES Flexibase

41534456

Analogs

41534361
41534365
41534438

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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)	3.91	13.44	-71.24	1	5	0	65	410.558	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.91	12.51	-49.03	2	5	1	62	411.566	7	↓ MOL2 SDF SMILES Flexibase

41534460

Analogs

41534464
41533858
41533861

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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)	2.38	11.41	-69.97	1	7	0	91	412.486	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.38	10.49	-51.4	2	7	1	88	413.494	8	↓ MOL2 SDF SMILES Flexibase

41534464

Analogs

41533858
41533861
41534460

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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)	2.38	11.75	-76.35	1	7	0	91	412.486	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.38	10.83	-57.61	2	7	1	88	413.494	8	↓ MOL2 SDF SMILES Flexibase

41534492

Analogs

41534496
6419561
6419565
41533888

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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)	2.22	9.95	-69.59	1	6	0	74	384.476	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.22	9.01	-43.27	2	6	1	71	385.484	7	↓ MOL2 SDF SMILES Flexibase

41534496

Analogs

6419561
6419565
41533888

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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)	2.22	10.86	-73.37	1	6	0	74	384.476	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.22	9.94	-49.14	2	6	1	71	385.484	7	↓ MOL2 SDF SMILES Flexibase

41534500

Analogs

41534504
41533896
41533900

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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	10.08	-66.19	1	6	0	74	384.476	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.24	9.14	-45.09	2	6	1	71	385.484	7	↓ MOL2 SDF SMILES Flexibase

41534504

Analogs

41533896
41533900
41534500

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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	10.53	-67.94	1	6	0	74	384.476	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.24	9.6	-47.43	2	6	1	71	385.484	7	↓ MOL2 SDF SMILES Flexibase

41534508

Analogs

41534512
41534524
41534528
41533904
41533908

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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	10.99	-65.79	1	6	0	74	398.503	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.62	10.06	-44.96	2	6	1	71	399.511	8	↓ MOL2 SDF SMILES Flexibase

41534512

Analogs

41534524
41534528
41533904
41533908
41534508

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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)	2.62	11.46	-67.47	1	6	0	74	398.503	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.62	10.53	-47.05	2	6	1	71	399.511	8	↓ MOL2 SDF SMILES Flexibase

41534516

Analogs

41534520
41533912
41533916

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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)	2.98	11.63	-65.56	1	6	0	74	412.53	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.98	10.69	-44.99	2	6	1	71	413.538	8	↓ MOL2 SDF SMILES Flexibase

41534520

Analogs

41533912
41533916
41534516

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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)	2.98	12.09	-67.57	1	6	0	74	412.53	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.98	11.15	-46.79	2	6	1	71	413.538	8	↓ MOL2 SDF SMILES Flexibase

41534524

Analogs

41534528
41533920
41533924
41534508

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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	11.58	-65.82	1	6	0	74	410.514	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.89	10.65	-45.22	2	6	1	71	411.522	9	↓ MOL2 SDF SMILES Flexibase

41534528

Analogs

41533920
41533924
41534508

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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	12.04	-67.53	1	6	0	74	410.514	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.89	11.11	-47.24	2	6	1	71	411.522	9	↓ MOL2 SDF SMILES Flexibase

41534533

Analogs

41534538
41533928
41533931

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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	11.79	-65.6	1	6	0	74	412.53	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.12	10.86	-44.89	2	6	1	71	413.538	9	↓ MOL2 SDF SMILES Flexibase

41534538

Analogs

41533928
41533931
41534533

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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	12.26	-67.25	1	6	0	74	412.53	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.12	11.33	-47.05	2	6	1	71	413.538	9	↓ MOL2 SDF SMILES Flexibase

41534543

Analogs

41534547
41533935
41533939

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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)	2.26	10.08	-67.89	1	6	0	74	384.476	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.26	9.15	-46.42	2	6	1	71	385.484	7	↓ MOL2 SDF SMILES Flexibase

41534547

Analogs

41533935
41533939
41534543

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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)	2.26	10.41	-71.5	1	6	0	74	384.476	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.26	9.48	-50.62	2	6	1	71	385.484	7	↓ MOL2 SDF SMILES Flexibase

41534551

Analogs

41534557
41533943
41533946

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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)	2.64	11.01	-67.62	1	6	0	74	398.503	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.64	10.06	-46.32	2	6	1	71	399.511	8	↓ MOL2 SDF SMILES Flexibase

41534557

Analogs

41533943
41533946
41534551

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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)	2.64	11.34	-71.24	1	6	0	74	398.503	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.64	10.41	-50.46	2	6	1	71	399.511	8	↓ MOL2 SDF SMILES Flexibase

41534561

Analogs

41534566
41533950
41533954

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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	11.62	-67.88	1	6	0	74	412.53	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.00	10.69	-47.15	2	6	1	71	413.538	8	↓ MOL2 SDF SMILES Flexibase

41534566

Analogs

41533950
41533954
41534561

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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	11.92	-73.31	1	6	0	74	412.53	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.00	10.99	-51.77	2	6	1	71	413.538	8	↓ MOL2 SDF SMILES Flexibase

41534571

Analogs

41534576
41533958
41533964

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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	11.81	-67.4	1	6	0	74	412.53	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.14	10.86	-46.21	2	6	1	71	413.538	9	↓ MOL2 SDF SMILES Flexibase

41534576

Analogs

41533958
41533964
41534571

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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	12.14	-71.12	1	6	0	74	412.53	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.14	11.21	-50.43	2	6	1	71	413.538	9	↓ MOL2 SDF SMILES Flexibase

41534580

Analogs

41534585
41533968
41533972

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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	11.59	-67.91	1	6	0	74	410.514	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.91	10.65	-46.7	2	6	1	71	411.522	9	↓ MOL2 SDF SMILES Flexibase

41534585

Analogs

41533968
41533972
41534580

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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	11.93	-71.43	1	6	0	74	410.514	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.91	10.99	-50.71	2	6	1	71	411.522	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 545297
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 = 545297 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=545297&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": "545297"        

    });
</script>

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