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ZINC Item

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40236061

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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)	3.32	5.02	-45.89	3	1	1	28	275.216	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.32	4.69	-3.07	2	1	0	26	274.208	2	↓ MOL2 SDF SMILES Flexibase

40236063

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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)	3.32	5.02	-45.89	3	1	1	28	275.216	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.32	4.69	-3.19	2	1	0	26	274.208	2	↓ MOL2 SDF SMILES Flexibase

40236433

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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)	3.69	6.78	-39.83	2	1	1	17	289.243	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.69	5.52	-2.68	1	1	0	12	288.235	3	↓ MOL2 SDF SMILES Flexibase

40236435

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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)	3.69	6.83	-40.08	2	1	1	17	289.243	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.69	5.57	-2.51	1	1	0	12	288.235	3	↓ MOL2 SDF SMILES Flexibase

40236824

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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)	4.07	7.61	-38	2	1	1	17	303.27	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.07	6.47	-2.54	1	1	0	12	302.262	4	↓ MOL2 SDF SMILES Flexibase

40236826

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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)	4.07	7.67	-38.29	2	1	1	17	303.27	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.07	6.5	-2.29	1	1	0	12	302.262	4	↓ MOL2 SDF SMILES Flexibase

40237116

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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)	4.57	8.37	-38.64	2	1	1	17	317.297	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.57	7.19	-2.64	1	1	0	12	316.289	5	↓ MOL2 SDF SMILES Flexibase

40237118

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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)	4.57	8.37	-38.64	2	1	1	17	317.297	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.57	7.29	-2.12	1	1	0	12	316.289	5	↓ MOL2 SDF SMILES Flexibase

35497401

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35497403

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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)	3.58	8.19	-36.29	2	1	1	17	252.428	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.58	6.67	-4.14	1	1	0	12	251.42	3	↓ MOL2 SDF SMILES Flexibase

35497403

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35497401

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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)	3.58	8.01	-36.11	2	1	1	17	252.428	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.58	6.65	-3.61	1	1	0	12	251.42	3	↓ MOL2 SDF SMILES Flexibase

35497405

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35497407
43639861
43639862

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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)	3.43	8.62	-36.75	2	1	1	17	252.428	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.43	7.35	-4.05	1	1	0	12	251.42	3	↓ MOL2 SDF SMILES Flexibase

35497407

Analogs

43639861
43639862
35497405

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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)	3.43	8.28	-36.05	2	1	1	17	252.428	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.43	7.45	-3.86	1	1	0	12	251.42	3	↓ MOL2 SDF SMILES Flexibase

35497422

Analogs

35497424

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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)	4.14	8.16	-39.52	2	1	1	17	317.297	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.14	7.33	-3.42	1	1	0	12	316.289	3	↓ MOL2 SDF SMILES Flexibase

35497424

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35497422

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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)	4.14	8.51	-40.32	2	1	1	17	317.297	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.14	7.25	-3.61	1	1	0	12	316.289	3	↓ MOL2 SDF SMILES Flexibase

35497430

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35497432

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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)	3.21	7.43	-36.21	2	1	1	17	238.401	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.21	6.6	-3.63	1	1	0	12	237.393	3	↓ MOL2 SDF SMILES Flexibase

35497432

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35497430

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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)	3.21	7.78	-36.87	2	1	1	17	238.401	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.21	6.52	-3.76	1	1	0	12	237.393	3	↓ MOL2 SDF SMILES Flexibase

35497927

Analogs

35497929
42890862
42890867

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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	6.67	-39.81	2	1	1	17	244.792	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.56	5.42	-2.62	1	1	0	12	243.784	3	↓ MOL2 SDF SMILES Flexibase

35497929

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42890862
42890867
35497927

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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	6.73	-39.98	2	1	1	17	244.792	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.56	5.47	-2.5	1	1	0	12	243.784	3	↓ MOL2 SDF SMILES Flexibase

51171386

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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	6.4	-45.44	3	1	1	28	258.819	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.63	6.08	-3.76	2	1	0	26	257.811	2	↓ MOL2 SDF SMILES Flexibase

51171388

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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	6.53	-46.08	3	1	1	28	258.819	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.63	6.2	-3.78	2	1	0	26	257.811	2	↓ MOL2 SDF SMILES Flexibase

51171446

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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)	4.79	6.17	-45.3	3	1	1	28	299.655	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.79	5.85	-1.7	2	1	0	26	298.647	2	↓ MOL2 SDF SMILES Flexibase

51171448

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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)	4.79	6.16	-44.86	3	1	1	28	299.655	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.79	5.83	-1.98	2	1	0	26	298.647	2	↓ MOL2 SDF SMILES Flexibase

51171450

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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)	5.05	6.32	-44.89	3	1	1	28	388.557	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.05	6	-1.74	2	1	0	26	387.549	2	↓ MOL2 SDF SMILES Flexibase

51171451

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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)	5.05	6.35	-44.41	3	1	1	28	388.557	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.05	6.03	-1.97	2	1	0	26	387.549	2	↓ MOL2 SDF SMILES Flexibase

51171542

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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)	4.01	8.06	-39.47	2	1	1	17	272.846	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.01	7.23	-3.39	1	1	0	12	271.838	3	↓ MOL2 SDF SMILES Flexibase

51171543

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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)	4.01	8.41	-40.22	2	1	1	17	272.846	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.01	7.14	-3.6	1	1	0	12	271.838	3	↓ MOL2 SDF SMILES Flexibase

51171583

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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)	5.17	8.06	-39.31	2	1	1	17	313.682	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.17	6.94	-1.32	1	1	0	12	312.674	3	↓ MOL2 SDF SMILES Flexibase

51171585

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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)	5.17	7.81	-38.8	2	1	1	17	313.682	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.17	6.8	-1.68	1	1	0	12	312.674	3	↓ MOL2 SDF SMILES Flexibase

51171586

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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)	5.43	8.21	-38.97	2	1	1	17	402.584	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.43	7.14	-1.39	1	1	0	12	401.576	3	↓ MOL2 SDF SMILES Flexibase

51171588

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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)	5.43	8.01	-38.42	2	1	1	17	402.584	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.43	7	-1.67	1	1	0	12	401.576	3	↓ MOL2 SDF SMILES Flexibase

51171667

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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)	4.38	9.23	-38.33	2	1	1	17	286.873	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.38	8.22	-3.24	1	1	0	12	285.865	4	↓ MOL2 SDF SMILES Flexibase

51171668

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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)	4.38	8.9	-37.47	2	1	1	17	286.873	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.38	8	-3.32	1	1	0	12	285.865	4	↓ MOL2 SDF SMILES Flexibase

51171702

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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)	5.54	8.88	-37.16	2	1	1	17	327.709	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.54	7.87	-1.11	1	1	0	12	326.701	4	↓ MOL2 SDF SMILES Flexibase

51171704

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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)	5.54	8.65	-36.5	2	1	1	17	327.709	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.54	7.72	-1.49	1	1	0	12	326.701	4	↓ MOL2 SDF SMILES Flexibase

51171750

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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)	4.88	9.98	-38.93	2	1	1	17	300.9	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.88	9.02	-3.23	1	1	0	12	299.892	5	↓ MOL2 SDF SMILES Flexibase

51171752

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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)	4.88	9.85	-38.41	2	1	1	17	300.9	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.88	8.72	-3.18	1	1	0	12	299.892	5	↓ MOL2 SDF SMILES Flexibase

35502046

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35502047

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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)	4.74	7.81	-35.57	2	1	1	17	293.264	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.74	7.06	-2.43	1	1	0	12	292.256	3	↓ MOL2 SDF SMILES Flexibase

35502047

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35502046

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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)	4.74	7.54	-35.64	2	1	1	17	293.264	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.74	6.76	-1.86	1	1	0	12	292.256	3	↓ MOL2 SDF SMILES Flexibase

35502048

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35502049
43639881
43639882

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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	8.27	-36.23	2	1	1	17	293.264	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.59	7	-2.25	1	1	0	12	292.256	3	↓ MOL2 SDF SMILES Flexibase

35502049

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43639881
43639882
35502048

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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)	4.59	8.02	-35.66	2	1	1	17	293.264	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.59	7.15	-1.84	1	1	0	12	292.256	3	↓ MOL2 SDF SMILES Flexibase

35502058

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35502059

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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)	5.30	8.16	-39.43	2	1	1	17	358.133	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.30	7.05	-1.36	1	1	0	12	357.125	3	↓ MOL2 SDF SMILES Flexibase

35502059

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35502058

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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)	5.30	7.92	-38.82	2	1	1	17	358.133	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.30	6.91	-1.71	1	1	0	12	357.125	3	↓ MOL2 SDF SMILES Flexibase

35502062

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35502063

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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)	4.37	7.43	-36.47	2	1	1	17	279.237	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.37	6.32	-1.66	1	1	0	12	278.229	3	↓ MOL2 SDF SMILES Flexibase

35502063

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35502062

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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)	4.37	7.19	-35.93	2	1	1	17	279.237	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.37	6.18	-1.99	1	1	0	12	278.229	3	↓ MOL2 SDF SMILES Flexibase

35502481

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35502484

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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)	5.00	7.99	-35.34	2	1	1	17	382.166	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.00	6.47	-2.03	1	1	0	12	381.158	3	↓ MOL2 SDF SMILES Flexibase

35502484

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35502481

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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)	5.00	7.68	-35.43	2	1	1	17	382.166	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.00	6.93	-1.96	1	1	0	12	381.158	3	↓ MOL2 SDF SMILES Flexibase

35502486

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35502489
43639883
43639884

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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)	4.85	8.42	-35.97	2	1	1	17	382.166	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.85	7.2	-2.29	1	1	0	12	381.158	3	↓ MOL2 SDF SMILES Flexibase

35502489

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43639883
43639884
35502486

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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)	4.85	8.22	-35.41	2	1	1	17	382.166	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.85	7.36	-1.91	1	1	0	12	381.158	3	↓ MOL2 SDF SMILES Flexibase

35502514

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35502516

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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)	5.56	8.32	-39.04	2	1	1	17	447.035	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.56	7.25	-1.39	1	1	0	12	446.027	3	↓ MOL2 SDF SMILES Flexibase

35502516

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35502514

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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)	5.56	8.12	-38.53	2	1	1	17	447.035	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.56	7.11	-1.72	1	1	0	12	446.027	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 12959
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 = 12959 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=12959&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": "12959"        

    });
</script>

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