ZINC 12

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ZINC Item

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55043146

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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)	3.81	8.4	-33.05	2	3	1	26	419.181	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.81	7.41	-41.33	2	3	1	29	419.181	5	↓ MOL2 SDF SMILES Flexibase

55043150

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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)	1.50	6.61	-37.9	3	4	1	46	288.415	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.50	5.6	-45.8	3	4	1	49	288.415	5	↓ MOL2 SDF SMILES Flexibase

48797070

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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)	2.78	5.58	-33.21	3	3	1	37	326.258	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.78	6.32	-48.08	2	3	0	40	325.25	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.78	5.42	-30.36	2	3	0	43	325.25	4	↓ MOL2 SDF SMILES Flexibase

41650383

Analogs

16662699

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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)	4.39	9.59	-32.37	2	2	1	16	403.182	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.39	8.46	-41.67	2	2	1	20	403.182	4	↓ MOL2 SDF SMILES Flexibase

41650389

Analogs

16662699

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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)	4.39	9.82	-33.15	2	2	1	16	403.182	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.39	8.45	-41.49	2	2	1	20	403.182	4	↓ MOL2 SDF SMILES Flexibase

37318578

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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)	2.10	7.72	-37.28	2	4	1	49	286.399	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.10	6.71	-46.83	2	4	1	53	286.399	6	↓ MOL2 SDF SMILES Flexibase

37318579

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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	8.56	-33.18	2	3	1	26	289.443	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.08	9.75	-108.71	3	3	2	30	290.451	6	↓ MOL2 SDF SMILES Flexibase

37318580

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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)	2.07	8.3	-31.25	2	4	1	43	289.399	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.07	7.28	-32.22	2	4	1	46	289.399	6	↓ MOL2 SDF SMILES Flexibase

37318581

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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)	2.45	8.79	-31.56	2	3	1	26	289.443	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.45	9.53	-100.06	3	3	2	30	290.451	6	↓ MOL2 SDF SMILES Flexibase

37318582

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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)	2.45	9	-32.03	2	3	1	26	289.443	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.45	9.59	-99.57	3	3	2	30	290.451	6	↓ MOL2 SDF SMILES Flexibase

37318588

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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)	3.73	10.38	-33.63	2	2	1	16	328.307	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.73	9.04	-43.93	2	2	1	20	328.307	5	↓ MOL2 SDF SMILES Flexibase

37318589

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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)	3.73	10.43	-33.86	2	2	1	16	328.307	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.73	8.81	-44.2	2	2	1	20	328.307	5	↓ MOL2 SDF SMILES Flexibase

37318590

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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)	2.94	8.85	-30.93	2	3	1	20	288.459	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.94	9.87	-100.68	3	3	2	24	289.467	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.94	10.65	-29.36	4	3	0	25	290.475	5	↓ MOL2 SDF SMILES Flexibase

37318591

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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)	2.94	8.97	-32.48	2	3	1	20	288.459	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.94	9.75	-57.59	3	3	0	21	289.467	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.94	9.91	-103.46	3	3	2	24	289.467	5	↓ MOL2 SDF SMILES Flexibase

37318592

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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	8.42	-33.89	2	3	1	26	354.312	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.64	7.23	-44.13	2	3	1	29	354.312	5	↓ MOL2 SDF SMILES Flexibase

37318593

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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	8.64	-34.26	2	3	1	26	354.312	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.64	7.02	-44.35	2	3	1	29	354.312	5	↓ MOL2 SDF SMILES Flexibase

37318594

Analogs

37786429
37786430

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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)	3.92	9.56	-31.73	2	2	1	16	371.286	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.92	8.37	-41.64	2	2	1	20	371.286	4	↓ MOL2 SDF SMILES Flexibase

37318595

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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)	3.92	9.67	-33.12	2	2	1	16	371.286	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.92	8.41	-41.71	2	2	1	20	371.286	4	↓ MOL2 SDF SMILES Flexibase

37318609

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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)	4.73	9.83	-34.59	2	2	1	16	348.725	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.73	8.71	-45.81	2	2	1	20	348.725	4	↓ MOL2 SDF SMILES Flexibase

37318610

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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)	4.73	10.07	-35.2	2	2	1	16	348.725	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.73	8.71	-45.59	2	2	1	20	348.725	4	↓ MOL2 SDF SMILES Flexibase

37318611

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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	7.79	-32.94	2	3	1	26	293.406	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.99	6.77	-40.79	2	3	1	29	293.406	5	↓ MOL2 SDF SMILES Flexibase

37318612

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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	8.07	-33.85	2	3	1	26	293.406	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.99	6.71	-40.61	2	3	1	29	293.406	5	↓ MOL2 SDF SMILES Flexibase

37318613

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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)	3.27	9.24	-31.96	2	2	1	16	259.417	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.27	7.98	-37.31	2	2	1	20	259.417	4	↓ MOL2 SDF SMILES Flexibase

37318614

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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)	3.27	9.12	-30.53	2	2	1	16	259.417	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.27	7.93	-37.32	2	2	1	20	259.417	4	↓ MOL2 SDF SMILES Flexibase

37318617

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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)	3.51	10.95	-30.96	2	2	1	16	287.471	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.51	11.81	-103.37	3	2	2	21	288.479	7	↓ MOL2 SDF SMILES Flexibase

37318618

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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)	3.51	10.8	-30.12	2	2	1	16	287.471	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.51	11.82	-103.39	3	2	2	21	288.479	7	↓ MOL2 SDF SMILES Flexibase

37318620

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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)	3.23	10.03	-31.83	2	2	1	16	338.313	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.23	8.68	-39.84	2	2	1	20	338.313	5	↓ MOL2 SDF SMILES Flexibase

37318621

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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)	3.23	9.82	-33.16	2	2	1	16	338.313	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.23	8.52	-41.53	2	2	1	20	338.313	5	↓ MOL2 SDF SMILES Flexibase

37318624

Analogs

35010202
35010203
35010221
35010223

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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)	4.22	9.45	-32.42	2	2	1	16	332.27	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.22	8.34	-42.72	2	2	1	20	332.27	4	↓ MOL2 SDF SMILES Flexibase

37318625

Analogs

35010202
35010203
35010221
35010223

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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)	4.22	9.7	-33.82	2	2	1	16	332.27	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.22	8.34	-42.52	2	2	1	20	332.27	4	↓ MOL2 SDF SMILES Flexibase

37318626

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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)	3.61	8.96	-33.02	2	2	1	16	297.825	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.61	7.85	-42.56	2	2	1	20	297.825	4	↓ MOL2 SDF SMILES Flexibase

37318627

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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)	3.61	9.21	-33.76	2	2	1	16	297.825	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.61	7.85	-42.29	2	2	1	20	297.825	4	↓ MOL2 SDF SMILES Flexibase

37318635

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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)	3.27	8.76	-32.23	2	3	1	26	289.443	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.27	9.61	-102.18	3	3	2	30	290.451	5	↓ MOL2 SDF SMILES Flexibase

37318636

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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)	3.27	8.66	-32.15	2	3	1	26	289.443	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.27	9.63	-102.53	3	3	2	30	290.451	5	↓ MOL2 SDF SMILES Flexibase

37318638

Analogs

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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	9.11	-34.2	2	2	1	16	342.276	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.74	7.93	-46.45	2	2	1	20	342.276	4	↓ MOL2 SDF SMILES Flexibase

37318639

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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	9.32	-34.47	2	2	1	16	342.276	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.74	7.72	-46.63	2	2	1	20	342.276	4	↓ MOL2 SDF SMILES Flexibase

37318648

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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)	3.59	9.62	-30.69	2	2	1	16	273.444	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.59	10.71	-101.41	3	2	2	21	274.452	5	↓ MOL2 SDF SMILES Flexibase

37318649

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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)	3.59	9.6	-32.33	2	2	1	16	273.444	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.59	10.54	-105.45	3	2	2	21	274.452	5	↓ MOL2 SDF SMILES Flexibase

37318654

Analogs

37786475
37786476

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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)	2.57	8.84	-35.81	2	3	1	40	270.4	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	7.65	-48.15	2	3	1	44	270.4	4	↓ MOL2 SDF SMILES Flexibase

37318655

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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)	2.57	8.95	-36.64	2	3	1	40	270.4	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	7.69	-48.15	2	3	1	44	270.4	4	↓ MOL2 SDF SMILES Flexibase

37318656

Analogs

37786477
37860254
37117295

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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)	1.10	4.49	-39.78	4	4	1	60	274.388	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.10	3.48	-51.72	4	4	1	63	274.388	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 265985
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 = 265985 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=265985&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": "265985"        

    });
</script>

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