ZINC 12

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ZINC Item

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36642162

Analogs

36642193

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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	10.03	-50.37	1	4	1	38	304.439	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.99	7.57	-10.43	0	4	0	36	303.431	5	↓ MOL2 SDF SMILES Flexibase

36642193

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36642162

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.74	11.4	-47.31	1	4	1	38	332.493	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.74	9.29	-9.93	0	4	0	36	331.485	7	↓ MOL2 SDF SMILES Flexibase

36642224

Analogs

36642254

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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)	3.02	9.31	-52.17	1	5	1	47	334.465	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.02	6.85	-10.64	0	5	0	46	333.457	6	↓ MOL2 SDF SMILES Flexibase

36642254

Analogs

36642224

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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)	3.78	10.69	-49.23	1	5	1	47	362.519	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.78	8.52	-10.96	0	5	0	46	361.511	8	↓ MOL2 SDF SMILES Flexibase

36642284

Analogs

36642314

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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	10.28	-51.86	1	5	1	47	348.492	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.40	7.81	-10.92	0	5	0	46	347.484	7	↓ MOL2 SDF SMILES Flexibase

36642314

Analogs

36642284

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.15	11.61	-49.15	1	5	1	47	376.546	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.15	9.5	-9.92	0	5	0	46	375.538	9	↓ MOL2 SDF SMILES Flexibase

36642344

Analogs

36642374

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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)	3.65	10.54	-50.63	1	4	1	38	338.884	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.65	8.07	-8.74	0	4	0	36	337.876	5	↓ MOL2 SDF SMILES Flexibase

36642374

Analogs

36642344

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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	11.9	-47.96	1	4	1	38	366.938	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.40	9.75	-8.38	0	4	0	36	365.93	7	↓ MOL2 SDF SMILES Flexibase

36642404

Analogs

36642434

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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	10.11	-51.4	1	4	1	38	322.429	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.13	7.63	-8.99	0	4	0	36	321.421	5	↓ MOL2 SDF SMILES Flexibase

36642434

Analogs

36642404

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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)	3.88	11.45	-48.58	1	4	1	38	350.483	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.88	9.31	-8.63	0	4	0	36	349.475	7	↓ MOL2 SDF SMILES Flexibase

36642464

Analogs

36642491

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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)	3.78	10.64	-50.58	1	4	1	38	383.335	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.78	8.17	-8.59	0	4	0	36	382.327	5	↓ MOL2 SDF SMILES Flexibase

36642491

Analogs

36642464

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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)	4.53	11.99	-47.89	1	4	1	38	411.389	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.53	9.85	-8.31	0	4	0	36	410.381	7	↓ MOL2 SDF SMILES Flexibase

36642519

Analogs

36642549

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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)	3.38	11.08	-39.38	1	5	1	47	348.492	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.38	8.01	-17.88	0	5	0	46	347.484	7	↓ MOL2 SDF SMILES Flexibase

36642549

Analogs

36642519

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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)	4.13	11.85	-58	1	5	1	47	376.546	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.13	9.67	-18.03	0	5	0	46	375.538	9	↓ MOL2 SDF SMILES Flexibase

36642579

Analogs

36642609

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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)	3.11	10.1	-48.97	1	4	1	38	322.429	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.11	7.63	-12.45	0	4	0	36	321.421	5	↓ MOL2 SDF SMILES Flexibase

36642609

Analogs

36642579

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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)	3.86	11.47	-45.84	1	4	1	38	350.483	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.86	9.32	-12.13	0	4	0	36	349.475	7	↓ MOL2 SDF SMILES Flexibase

36642639

Analogs

36642669

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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)	3.22	10.17	-48.3	1	4	1	38	340.419	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.22	7.7	-8.68	0	4	0	36	339.411	5	↓ MOL2 SDF SMILES Flexibase

36642669

Analogs

36642639

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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)	3.98	11.55	-45.39	1	4	1	38	368.473	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.98	9.38	-8.45	0	4	0	36	367.465	7	↓ MOL2 SDF SMILES Flexibase

36642699

Analogs

36642729

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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)	3.79	11.33	-49.97	1	4	1	38	332.493	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.79	8.87	-10.41	0	4	0	36	331.485	5	↓ MOL2 SDF SMILES Flexibase

36642729

Analogs

36642699

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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)	4.55	12.71	-46.94	1	4	1	38	360.547	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.55	10.54	-10.81	0	4	0	36	359.539	7	↓ MOL2 SDF SMILES Flexibase

36642759

Analogs

36642789

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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)	3.79	11.64	-56.89	1	4	1	38	332.493	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.79	9.15	-13.85	0	4	0	36	331.485	5	↓ MOL2 SDF SMILES Flexibase

36642789

Analogs

36642759

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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)	4.55	12.97	-53.92	1	4	1	38	360.547	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.55	10.83	-13.5	0	4	0	36	359.539	7	↓ MOL2 SDF SMILES Flexibase

36642819

Analogs

36642849

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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)	3.01	8.57	-52.7	1	6	1	56	364.491	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.01	6.12	-14.79	0	6	0	55	363.483	7	↓ MOL2 SDF SMILES Flexibase

36642849

Analogs

36642819

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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)	3.76	9.95	-49.6	1	6	1	56	392.545	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.76	7.84	-14.32	0	6	0	55	391.537	9	↓ MOL2 SDF SMILES Flexibase

36642877

Analogs

36642907

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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	9.96	-50.22	1	5	1	47	348.492	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.40	7.5	-12.93	0	5	0	46	347.484	6	↓ MOL2 SDF SMILES Flexibase

36642907

Analogs

36642877

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.15	11.35	-46.92	1	5	1	47	376.546	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.15	9.22	-12.6	0	5	0	46	375.538	8	↓ MOL2 SDF SMILES Flexibase

36642937

Analogs

36642968

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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)	4.02	11.48	-55.44	1	4	1	38	352.911	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.02	9.62	-6.06	0	4	0	36	351.903	5	↓ MOL2 SDF SMILES Flexibase

36642968

Analogs

36642937

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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)	4.77	12.83	-52.7	1	4	1	38	380.965	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.77	10.75	-11.82	0	4	0	36	379.957	7	↓ MOL2 SDF SMILES Flexibase

36642998

Analogs

36643028

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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)	3.79	12.01	-37.4	1	4	1	38	332.493	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.79	9.54	-5.96	0	4	0	36	331.485	5	↓ MOL2 SDF SMILES Flexibase

36643028

Analogs

36642998

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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)	4.55	12.89	-54.03	1	4	1	38	360.547	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.55	10.74	-13.96	0	4	0	36	359.539	7	↓ MOL2 SDF SMILES Flexibase

36643058

Analogs

36643089

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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)	4.02	11.39	-58.06	1	4	1	38	352.911	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.02	9.54	-4.87	0	4	0	36	351.903	5	↓ MOL2 SDF SMILES Flexibase

36643089

Analogs

36643058

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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)	4.77	12.75	-55.42	1	4	1	38	380.965	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.77	10.6	-12.3	0	4	0	36	379.957	7	↓ MOL2 SDF SMILES Flexibase

36643119

Analogs

36643149

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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)	3.63	10.04	-58.97	1	5	1	47	368.91	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.63	7.56	-16.36	0	5	0	46	367.902	6	↓ MOL2 SDF SMILES Flexibase

36643149

Analogs

36643119

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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)	4.38	11.41	-56.08	1	5	1	47	396.964	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.38	9.3	-15.37	0	5	0	46	395.956	8	↓ MOL2 SDF SMILES Flexibase

38575465

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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)	2.86	7.24	-13.71	1	5	0	68	290.344	4	↓ MOL2 SDF SMILES Flexibase

38575475

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.24	8.17	-13.42	1	5	0	68	304.371	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 107908
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 = 107908 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=107908&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": "107908"        

    });
</script>

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