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ZINC Item

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60481260

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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)	0.85	5.51	-41.42	1	5	1	52	279.408	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.85	3.02	-7.36	0	5	0	51	278.4	4	↓ MOL2 SDF SMILES Flexibase

60481339

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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)	1.75	4.75	-8.47	0	4	0	47	289.301	3	↓ MOL2 SDF SMILES Flexibase

68913313

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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)	1.40	4.61	-48.68	2	3	1	37	211.329	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.40	3.29	-6.82	1	3	0	32	210.321	1	↓ MOL2 SDF SMILES Flexibase

68913316

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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)	1.40	5.07	-48.21	2	3	1	37	211.329	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.40	3.64	-6.14	1	3	0	32	210.321	1	↓ MOL2 SDF SMILES Flexibase

68913320

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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)	1.40	5.13	-47.73	2	3	1	37	211.329	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.40	3.76	-6.19	1	3	0	32	210.321	1	↓ MOL2 SDF SMILES Flexibase

55071183

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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)	1.05	3.36	-48.46	3	4	1	51	268.425	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.05	5.24	-106.81	4	4	2	52	269.433	4	↓ MOL2 SDF SMILES Flexibase

55071187

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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)	1.05	3.46	-48.56	3	4	1	51	268.425	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.05	5.26	-106.18	4	4	2	52	269.433	4	↓ MOL2 SDF SMILES Flexibase

55078144

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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)	1.64	3.14	-48.39	3	4	1	51	254.398	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.64	2.94	-6.07	2	4	0	50	253.39	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.64	4.99	-109.58	4	4	2	52	255.406	3	↓ MOL2 SDF SMILES Flexibase

55078148

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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)	1.64	3.21	-48.36	3	4	1	51	254.398	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.64	3.03	-5.96	2	4	0	50	253.39	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.64	4.98	-108.85	4	4	2	52	255.406	3	↓ MOL2 SDF SMILES Flexibase

55079723

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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)	2.03	5.65	-6.03	0	4	0	47	263.385	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.03	7.5	-38.79	1	4	1	49	264.393	3	↓ MOL2 SDF SMILES Flexibase

55079725

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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)	2.03	5.71	-6.01	0	4	0	47	263.385	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.03	7.52	-38.93	1	4	1	49	264.393	3	↓ MOL2 SDF SMILES Flexibase

55080440

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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)	1.08	6.37	-39.79	3	4	1	51	298.476	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.08	4.5	-4.66	2	4	0	50	297.468	4	↓ MOL2 SDF SMILES Flexibase

55084681

Analogs

44869591
44869587
44869769
44869765
44861735

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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)	1.26	1.72	-4.73	3	6	0	82	296.415	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.26	3.6	-37.54	4	6	1	83	297.423	4	↓ MOL2 SDF SMILES Flexibase

55084682

Analogs

44869591
44869587
44869769
44869765
44861735

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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)	1.26	1.74	-4.73	3	6	0	82	296.415	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.26	3.6	-37.41	4	6	1	83	297.423	4	↓ MOL2 SDF SMILES Flexibase

55084721

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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)	1.18	4.04	-38.29	4	6	1	83	297.423	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.18	2.06	-4.65	3	6	0	82	296.415	4	↓ MOL2 SDF SMILES Flexibase

55085650

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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)	0.96	5.71	-104.9	4	4	2	52	269.433	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.96	3.77	-47.63	3	4	1	51	268.425	4	↓ MOL2 SDF SMILES Flexibase

69739906

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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)	1.05	2.14	-11.15	1	5	0	53	284.4	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.05	4.41	-48.94	2	5	1	54	285.408	6	↓ MOL2 SDF SMILES Flexibase

69739907

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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)	1.05	2.22	-9.83	1	5	0	53	284.4	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.05	4.46	-47.01	2	5	1	54	285.408	6	↓ MOL2 SDF SMILES Flexibase

65575324

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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)	0.97	3.5	-17.15	0	6	0	67	318.439	6	↓ MOL2 SDF SMILES Flexibase

69771700

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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)	2.40	3.82	-8.49	1	4	0	44	282.428	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	6.1	-46.36	2	4	1	45	283.436	4	↓ MOL2 SDF SMILES Flexibase

69771701

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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)	2.40	3.92	-7.64	1	4	0	44	282.428	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	6.13	-44.95	2	4	1	45	283.436	4	↓ MOL2 SDF SMILES Flexibase

69807643

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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)	0.60	1.07	-13.99	1	6	0	78	332.466	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.60	2.51	-53.47	2	6	1	79	333.474	4	↓ MOL2 SDF SMILES Flexibase

69811486

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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)	1.51	3.52	-7.43	1	4	0	44	254.374	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.51	5.28	-42.79	2	4	1	45	255.382	3	↓ MOL2 SDF SMILES Flexibase

69870651

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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)	1.57	2.72	-8.81	1	4	0	44	254.374	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.57	4.99	-46.02	2	4	1	45	255.382	4	↓ MOL2 SDF SMILES Flexibase

69870653

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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)	1.57	2.79	-8.04	1	4	0	44	254.374	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.57	5.03	-44.6	2	4	1	45	255.382	4	↓ MOL2 SDF SMILES Flexibase

69870734

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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)	1.07	1.88	-8.5	1	4	0	44	240.347	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.07	4.16	-45.2	2	4	1	45	241.355	3	↓ MOL2 SDF SMILES Flexibase

69870738

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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)	1.07	1.97	-8.89	1	4	0	44	240.347	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.07	4.21	-43.86	2	4	1	45	241.355	3	↓ MOL2 SDF SMILES Flexibase

41654023

Analogs

45308766

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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)	1.01	1.94	-52.45	4	6	1	80	269.369	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.01	1.74	-10.67	3	6	0	79	268.361	2	↓ MOL2 SDF SMILES Flexibase

37716179

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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	2.24	-52.74	3	5	1	68	240.327	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.20	2.1	-10.53	2	5	0	67	239.319	1	↓ MOL2 SDF SMILES Flexibase

37814587

Analogs

35761155
36256651
36256654
36256308
36256310

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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)	-0.26	2.4	-55.54	3	6	1	77	270.353	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.26	2.26	-12.91	2	6	0	76	269.345	3	↓ MOL2 SDF SMILES Flexibase

37815173

Analogs

37479346

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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)	1.41	4.39	-51.88	3	5	1	68	282.408	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.41	4.25	-9.46	2	5	0	67	281.4	3	↓ MOL2 SDF SMILES Flexibase

37819255

Analogs

44889493
37479346

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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)	-0.21	3.69	-98.66	4	6	2	73	284.404	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.21	1.14	-10.31	2	6	0	70	282.388	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.21	3.55	-43.91	3	6	1	71	283.396	3	↓ MOL2 SDF SMILES Flexibase

37819359

Analogs

45308766

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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)	1.08	4.08	-51.86	3	6	1	71	297.423	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.08	3.9	-10.59	2	6	0	70	296.415	3	↓ MOL2 SDF SMILES Flexibase

37819429

Analogs

45308766

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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)	-0.06	2.57	-52.56	3	6	1	71	269.369	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.06	2.44	-11.1	2	6	0	70	268.361	1	↓ MOL2 SDF SMILES Flexibase

37819682

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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)	0.69	1.51	-62.52	3	6	1	85	304.436	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.69	1.36	-14.66	2	6	0	84	303.428	4	↓ MOL2 SDF SMILES Flexibase

37821734

Analogs

37479346

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)	1.56	3.43	-48.62	3	4	1	51	254.398	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.56	3.33	-6.12	2	4	0	50	253.39	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.56	5.35	-111.7	4	4	2	52	255.406	3	↓ MOL2 SDF SMILES Flexibase

37822831

Analogs

37479346

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)	0.60	2.22	-48.29	3	4	1	51	236.339	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.60	2.02	-6.95	2	4	0	50	235.331	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.60	4.46	-109.27	4	4	2	52	237.347	2	↓ MOL2 SDF SMILES Flexibase

37823648

Analogs

37479346

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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)	2.09	3.75	-48.64	3	4	1	51	268.425	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.09	3.56	-6.08	2	4	0	50	267.417	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	5.96	-113.14	4	4	2	52	269.433	4	↓ MOL2 SDF SMILES Flexibase

37825952

Analogs

35680343
36251582
36251583
36251542
36251556

Draw Identity 99% 90% 80% 70%

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)	0.30	1.9	-47.85	3	6	1	77	270.353	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.30	1.7	-8.67	2	6	0	76	269.345	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.30	4.03	-109.79	4	6	2	79	271.361	4	↓ MOL2 SDF SMILES Flexibase

67952413

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)	0.84	1.83	-17.9	2	6	0	65	282.388	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.84	4.21	-52.85	3	6	1	66	283.396	3	↓ MOL2 SDF SMILES Flexibase

42000548

Analogs

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)	0.20	2.41	-16.7	0	6	0	81	285.369	2	↓ MOL2 SDF SMILES Flexibase

42463078

Analogs

69708851
69708854
70039674
37479346

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)	1.62	2.58	-48.41	3	4	1	51	254.398	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.62	2.37	-6.11	2	4	0	50	253.39	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.62	4.63	-108.38	4	4	2	52	255.406	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 159300
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 = 159300 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=159300&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": "159300"        

    });
</script>

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