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ZINC Item

Suppliers, Protomers, & Similar Substances

46130491

Analogs

5091943

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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)	1.84	6.38	-22.76	1	5	0	62	295.408	3	↓ MOL2 SDF SMILES Flexibase

46130495

Analogs

5074673
5091943

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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)	1.84	6.96	-23.09	1	5	0	62	295.408	3	↓ MOL2 SDF SMILES Flexibase

68881980

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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)	0.20	4.35	-33.43	1	7	0	103	342.446	7	↓ MOL2 SDF SMILES Flexibase

68881982

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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)	0.20	5.27	-32.75	1	7	0	103	342.446	7	↓ MOL2 SDF SMILES Flexibase

542568

Analogs

542569
5726655

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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)	1.79	-1.15	-15.19	1	6	0	71	297.38	5	↓ MOL2 SDF SMILES Flexibase

542569

Analogs

5726655
542568

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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)	1.79	5.77	-21	1	6	0	72	297.38	5	↓ MOL2 SDF SMILES Flexibase

66637378

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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)	0.94	5.64	-22.07	2	7	0	91	352.46	7	↓ MOL2 SDF SMILES Flexibase

66637379

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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)	0.94	5.87	-22.11	2	7	0	91	352.46	7	↓ MOL2 SDF SMILES Flexibase

65501478

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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)	1.59	4.75	-19.81	1	6	0	72	323.296	5	↓ MOL2 SDF SMILES Flexibase

65501482

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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)	1.59	4.75	-19.82	1	6	0	72	323.296	5	↓ MOL2 SDF SMILES Flexibase

69807923

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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)	-0.57	3.92	-28.98	1	8	0	106	343.434	6	↓ MOL2 SDF SMILES Flexibase

49237188

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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)	1.32	2.78	-45.53	3	5	1	68	270.378	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.51	1.77	-39.18	2	5	0	74	269.37	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.32	1.59	-11.44	2	5	0	63	269.37	4	↓ MOL2 SDF SMILES Flexibase

49237190

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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)	1.32	2.78	-42.95	3	5	1	68	270.378	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.51	1.13	-36.71	2	5	0	74	269.37	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.32	1.39	-7.11	2	5	0	63	269.37	4	↓ MOL2 SDF SMILES Flexibase

49237192

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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)	1.32	2.78	-43.66	3	5	1	68	270.378	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.51	1.7	-36.88	2	5	0	74	269.37	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.32	1.53	-8.67	2	5	0	63	269.37	4	↓ MOL2 SDF SMILES Flexibase

49237194

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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)	1.32	2.83	-44.72	3	5	1	68	270.378	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.51	1.14	-38.74	2	5	0	74	269.37	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.32	1.48	-8.33	2	5	0	63	269.37	4	↓ MOL2 SDF SMILES Flexibase

49237300

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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)	0.71	0.41	-46.68	4	5	1	79	256.351	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.89	-0.6	-41.38	3	5	0	85	255.343	3	↓ MOL2 SDF SMILES Flexibase

49237302

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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)	0.71	0.41	-44.36	4	5	1	79	256.351	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.89	-1.23	-39.14	3	5	0	85	255.343	3	↓ MOL2 SDF SMILES Flexibase

49237304

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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)	0.71	0.48	-43.32	4	5	1	79	256.351	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.89	-0.74	-39.19	3	5	0	85	255.343	3	↓ MOL2 SDF SMILES Flexibase

49237306

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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)	0.71	0.46	-46.01	4	5	1	79	256.351	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.89	-1.23	-40.95	3	5	0	85	255.343	3	↓ MOL2 SDF SMILES Flexibase

49315713

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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)	0.77	6.09	-25.65	1	6	0	72	297.38	6	↓ MOL2 SDF SMILES Flexibase

49315714

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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)	0.77	6.26	-25.81	1	6	0	72	297.38	6	↓ MOL2 SDF SMILES Flexibase

49315720

Analogs

41816009

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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)	1.33	6.34	-21.84	1	5	0	62	291.376	4	↓ MOL2 SDF SMILES Flexibase

49315721

Analogs

41815487
41815488
4490031

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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)	-0.05	3.55	-21.54	1	5	0	62	239.3	2	↓ MOL2 SDF SMILES Flexibase

49315723

Analogs

41815487
41815488
4490031

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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)	-0.05	3.52	-21.64	1	5	0	62	239.3	2	↓ MOL2 SDF SMILES Flexibase

49335046

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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)	-0.03	2.52	-26.48	1	7	0	83	304.397	4	↓ MOL2 SDF SMILES Flexibase

49335049

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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)	-0.03	1.71	-26.07	1	7	0	83	304.397	4	↓ MOL2 SDF SMILES Flexibase

49428119

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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)	0.76	5.3	-25.42	1	6	0	72	297.38	5	↓ MOL2 SDF SMILES Flexibase

49428121

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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)	0.76	5.44	-26.07	1	6	0	72	297.38	5	↓ MOL2 SDF SMILES Flexibase

49428123

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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)	0.76	5.69	-26.25	1	6	0	72	297.38	5	↓ MOL2 SDF SMILES Flexibase

49428125

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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)	0.76	5.61	-25.61	1	6	0	72	297.38	5	↓ MOL2 SDF SMILES Flexibase

41814874

Analogs

41814875
41815152
41815153

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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)	1.56	6.43	-21.3	1	5	0	62	281.381	4	↓ MOL2 SDF SMILES Flexibase

41814875

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41815152
41815153
41814874

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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)	1.56	6.66	-21.49	1	5	0	62	281.381	4	↓ MOL2 SDF SMILES Flexibase

41815150

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41815151

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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	7.46	-22.07	1	5	0	62	295.408	6	↓ MOL2 SDF SMILES Flexibase

41815151

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41815150

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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	7.7	-22.12	1	5	0	62	295.408	6	↓ MOL2 SDF SMILES Flexibase

41815152

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41815153
41814874
41814875

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.88	6.89	-20.13	1	5	0	62	295.408	4	↓ MOL2 SDF SMILES Flexibase

41815153

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41814874
41814875
41815152

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.88	7.1	-20.08	1	5	0	62	295.408	4	↓ MOL2 SDF SMILES Flexibase

41815216

Analogs

41815217

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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)	0.44	5.59	-24.54	1	5	0	62	285.394	4	↓ MOL2 SDF SMILES Flexibase

41815217

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41815216

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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)	0.44	5.82	-24.7	1	5	0	62	285.394	4	↓ MOL2 SDF SMILES Flexibase

41815487

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41815488
45859258
45859260
49315721
49315723

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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)	1.85	6.68	-22.14	1	5	0	62	281.381	5	↓ MOL2 SDF SMILES Flexibase

41815488

Analogs

45859258
45859260
49315721
49315723
41815487

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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)	1.85	6.92	-22.19	1	5	0	62	281.381	5	↓ MOL2 SDF SMILES Flexibase

41815930

Analogs

41815932

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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)	1.11	5.51	-24.75	1	5	0	62	307.297	4	↓ MOL2 SDF SMILES Flexibase

41815932

Analogs

41815930

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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)	1.11	5.74	-24.96	1	5	0	62	307.297	4	↓ MOL2 SDF SMILES Flexibase

41816009

Analogs

49315720

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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)	1.33	6.36	-21.77	1	5	0	62	291.376	4	↓ MOL2 SDF SMILES Flexibase

41816011

Analogs

41816013
33860090
6223972

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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)	-0.10	4.33	-25.82	1	6	0	72	269.326	4	↓ MOL2 SDF SMILES Flexibase

41816013

Analogs

41816011
33860090
6223972

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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)	-0.10	4.5	-25.99	1	6	0	72	269.326	4	↓ MOL2 SDF SMILES Flexibase

41824128

Analogs

41824130
41824132
41824134
46114277
46114278

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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)	1.54	5.99	-22.05	1	5	0	62	281.381	4	↓ MOL2 SDF SMILES Flexibase

41824130

Analogs

41824132
41824134
46114277
46114278
47439581

Draw Identity 99% 90% 80% 70%

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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)	1.54	6.13	-22.38	1	5	0	62	281.381	4	↓ MOL2 SDF SMILES Flexibase

41824132

Analogs

41824134
46114277
46114278
47439581
47439582

Draw Identity 99% 90% 80% 70%

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Activity (Go SEA)

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)	1.54	6.61	-22.38	1	5	0	62	281.381	4	↓ MOL2 SDF SMILES Flexibase

41824134

Analogs

46114277
46114278
47439581
47439582
41824128

Draw Identity 99% 90% 80% 70%

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Activity (Go SEA)

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)	1.54	6.38	-22.45	1	5	0	62	281.381	4	↓ MOL2 SDF SMILES Flexibase

41824148

Analogs

41824150

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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)	1.59	5.61	-20.76	1	5	0	62	279.365	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 18321
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 = 18321 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=18321&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": "18321"        

    });
</script>

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