ZINC 12

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ZINC Item

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35501699

Analogs

35501700

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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)	2.93	5.63	-50.38	3	4	1	55	303.769	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.93	4.79	-7.03	2	4	0	50	302.761	3	↓ MOL2 SDF SMILES Flexibase

35501700

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35501699

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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)	2.93	5.52	-50.33	3	4	1	55	303.769	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.93	4.68	-7.35	2	4	0	50	302.761	3	↓ MOL2 SDF SMILES Flexibase

35501701

Analogs

35501702
35501785
35501786

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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)	2.30	5.25	-50.36	3	4	1	55	269.324	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.30	4.23	-6.83	2	4	0	50	268.316	3	↓ MOL2 SDF SMILES Flexibase

35501702

Analogs

35501785
35501786
35501701

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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)	2.30	5.25	-49.94	3	4	1	55	269.324	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.30	4.25	-6.93	2	4	0	50	268.316	3	↓ MOL2 SDF SMILES Flexibase

35501719

Analogs

35501720

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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	6.34	-54.53	3	4	1	55	395.22	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.36	5.33	-7.18	2	4	0	50	394.212	3	↓ MOL2 SDF SMILES Flexibase

35501720

Analogs

35501719

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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	6.34	-54.12	3	4	1	55	395.22	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.36	5.33	-7.1	2	4	0	50	394.212	3	↓ MOL2 SDF SMILES Flexibase

35501721

Analogs

35501722

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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	6.35	-55.42	3	4	1	55	395.22	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.38	5.34	-7.15	2	4	0	50	394.212	3	↓ MOL2 SDF SMILES Flexibase

35501722

Analogs

35501721

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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	6.35	-55.04	3	4	1	55	395.22	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.38	5.34	-7.21	2	4	0	50	394.212	3	↓ MOL2 SDF SMILES Flexibase

35501735

Analogs

35501736

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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)	3.08	5.86	-54.63	3	4	1	55	348.22	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.08	4.85	-7.38	2	4	0	50	347.212	3	↓ MOL2 SDF SMILES Flexibase

35501736

Analogs

35501735

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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)	3.08	5.86	-54.27	3	4	1	55	348.22	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.08	4.85	-7.33	2	4	0	50	347.212	3	↓ MOL2 SDF SMILES Flexibase

35501737

Analogs

35501738

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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)	3.33	6.04	-49.74	3	4	1	55	395.22	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.33	5.17	-6.7	2	4	0	50	394.212	3	↓ MOL2 SDF SMILES Flexibase

35501738

Analogs

35501737

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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)	3.33	5.93	-49.87	3	4	1	55	395.22	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.33	5.06	-7.16	2	4	0	50	394.212	3	↓ MOL2 SDF SMILES Flexibase

35501749

Analogs

35501750

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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)	2.42	5.44	-51.51	3	4	1	55	287.314	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.42	4.51	-7.73	2	4	0	50	286.306	3	↓ MOL2 SDF SMILES Flexibase

35501750

Analogs

35501749

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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)	2.42	5.29	-51.49	3	4	1	55	287.314	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.42	4.45	-8.02	2	4	0	50	286.306	3	↓ MOL2 SDF SMILES Flexibase

35501755

Analogs

35501756

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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)	2.44	5.32	-55.54	3	4	1	55	287.314	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	4.3	-8.07	2	4	0	50	286.306	3	↓ MOL2 SDF SMILES Flexibase

35501756

Analogs

35501755

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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)	2.44	5.32	-55.17	3	4	1	55	287.314	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	4.31	-8.08	2	4	0	50	286.306	3	↓ MOL2 SDF SMILES Flexibase

35501761

Analogs

35501762

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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)	2.72	5.93	-50.5	3	4	1	55	283.351	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.72	4.89	-7.1	2	4	0	50	282.343	3	↓ MOL2 SDF SMILES Flexibase

35501762

Analogs

35501761

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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)	2.72	5.92	-50.07	3	4	1	55	283.351	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.72	4.95	-6.73	2	4	0	50	282.343	3	↓ MOL2 SDF SMILES Flexibase

35501763

Analogs

35501764

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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)	2.95	5.76	-54.49	3	4	1	55	303.769	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.95	4.74	-7.44	2	4	0	50	302.761	3	↓ MOL2 SDF SMILES Flexibase

35501764

Analogs

35501763

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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)	2.95	5.76	-54.16	3	4	1	55	303.769	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.95	4.75	-7.37	2	4	0	50	302.761	3	↓ MOL2 SDF SMILES Flexibase

35501765

Analogs

35501766

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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)	2.46	5.32	-56.32	3	4	1	55	287.314	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	4.36	-8.1	2	4	0	50	286.306	3	↓ MOL2 SDF SMILES Flexibase

35501766

Analogs

35501765

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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)	2.46	5.32	-55.94	3	4	1	55	287.314	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	4.31	-8.11	2	4	0	50	286.306	3	↓ MOL2 SDF SMILES Flexibase

35501767

Analogs

35501768

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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	5.87	-55.44	3	4	1	55	348.22	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.11	4.86	-7.37	2	4	0	50	347.212	3	↓ MOL2 SDF SMILES Flexibase

35501768

Analogs

35501767

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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	5.87	-55.01	3	4	1	55	348.22	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.11	4.86	-7.4	2	4	0	50	347.212	3	↓ MOL2 SDF SMILES Flexibase

35501769

Analogs

35501770

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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	5.77	-55.31	3	4	1	55	303.769	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.98	4.76	-7.37	2	4	0	50	302.761	3	↓ MOL2 SDF SMILES Flexibase

35501770

Analogs

35501769

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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	5.77	-54.84	3	4	1	55	303.769	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.98	4.76	-7.4	2	4	0	50	302.761	3	↓ MOL2 SDF SMILES Flexibase

35501771

Analogs

35501772

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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)	3.06	5.69	-50.15	3	4	1	55	348.22	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.06	4.82	-6.9	2	4	0	50	347.212	3	↓ MOL2 SDF SMILES Flexibase

35501772

Analogs

35501771

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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)	3.06	5.56	-50.11	3	4	1	55	348.22	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.06	4.71	-7.41	2	4	0	50	347.212	3	↓ MOL2 SDF SMILES Flexibase

35501773

Analogs

35501774

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.70	5.54	-49.84	3	4	1	55	283.351	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.70	4.74	-7.03	2	4	0	50	282.343	3	↓ MOL2 SDF SMILES Flexibase

35501774

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35501773

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.70	5.73	-50.34	3	4	1	55	283.351	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.70	4.81	-6.83	2	4	0	50	282.343	3	↓ MOL2 SDF SMILES Flexibase

35501785

Analogs

35501786
35501701
35501702

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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)	2.75	5.94	-50.44	3	4	1	55	283.351	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.75	4.9	-7.16	2	4	0	50	282.343	3	↓ MOL2 SDF SMILES Flexibase

35501786

Analogs

35501701
35501702
35501785

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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)	2.75	5.92	-50.03	3	4	1	55	283.351	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.75	4.97	-6.74	2	4	0	50	282.343	3	↓ MOL2 SDF SMILES Flexibase

62665172

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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)	2.46	3.95	-58.59	4	4	1	66	287.314	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	3.6	-8.59	3	4	0	64	286.306	2	↓ MOL2 SDF SMILES Flexibase

62665174

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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)	2.46	3.94	-59.24	4	4	1	66	287.314	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	3.62	-8.82	3	4	0	64	286.306	2	↓ MOL2 SDF SMILES Flexibase

62666130

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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)	2.42	3.58	-9.76	2	4	0	59	287.29	2	↓ MOL2 SDF SMILES Flexibase

62666132

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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)	2.42	3.66	-9.76	2	4	0	59	287.29	2	↓ MOL2 SDF SMILES Flexibase

62666314

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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)	3.66	6.93	-8.77	1	3	0	38	305.736	2	↓ MOL2 SDF SMILES Flexibase

62666316

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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)	3.66	7.08	-8.87	1	3	0	38	305.736	2	↓ MOL2 SDF SMILES Flexibase

62666389

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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	7.01	-8.58	1	3	0	38	350.187	2	↓ MOL2 SDF SMILES Flexibase

62666391

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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)	3.79	7.16	-8.67	1	3	0	38	350.187	2	↓ MOL2 SDF SMILES Flexibase

37287931

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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)	3.34	4.41	-56.23	4	4	1	66	368.638	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.34	4.08	-7.34	3	4	0	64	367.63	2	↓ MOL2 SDF SMILES Flexibase

37287933

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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)	3.34	4.45	-56.25	4	4	1	66	368.638	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.34	4.12	-7.39	3	4	0	64	367.63	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 18299
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 = 18299 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=18299&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": "18299"        

    });
</script>

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