ZINC 12

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ZINC Item

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36137861

Analogs

37792211
37792212

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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)	0.54	2.93	-46.62	1	6	-1	82	309.367	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.54	5.26	-64.94	2	6	0	83	310.375	6	↓ MOL2 SDF SMILES Flexibase

36137863

Analogs

37792211
37792212

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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)	0.54	2.92	-46.66	1	6	-1	82	309.367	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.54	5.27	-65.71	2	6	0	83	310.375	6	↓ MOL2 SDF SMILES Flexibase

36137865

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)	0.56	3.79	-46.19	1	6	-1	82	311.383	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.56	1.82	-8.47	2	6	0	79	312.391	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.56	3.46	-41.09	3	6	1	80	313.399	7	↓ MOL2 SDF SMILES Flexibase

36137867

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)	0.56	3.09	-46.79	1	6	-1	82	311.383	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.56	1.11	-10.03	2	6	0	79	312.391	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.56	3.47	-41.63	3	6	1	80	313.399	7	↓ MOL2 SDF SMILES Flexibase

36875310

Analogs

42458628
42458630
43247173
43247175
43247176

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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)	1.21	1.95	-45.01	3	3	1	40	241.38	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.21	1.72	-3.22	2	3	0	38	240.372	3	↓ MOL2 SDF SMILES Flexibase

54712094

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)	2.13	3.61	-7.51	1	4	0	42	316.854	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.13	5.94	-39.51	2	4	1	43	317.862	6	↓ MOL2 SDF SMILES Flexibase

54712095

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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)	2.13	3.62	-7.53	1	4	0	42	316.854	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.13	5.95	-39.28	2	4	1	43	317.862	6	↓ MOL2 SDF SMILES Flexibase

54712096

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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)	2.13	3.61	-7.53	1	4	0	42	316.854	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.13	5.97	-39.94	2	4	1	43	317.862	6	↓ MOL2 SDF SMILES Flexibase

54712097

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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)	2.13	3.62	-7.55	1	4	0	42	316.854	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.13	5.98	-40.1	2	4	1	43	317.862	6	↓ MOL2 SDF SMILES Flexibase

61298901

Analogs

40858232
40858234

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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)	0.86	2.47	-45.26	3	5	1	58	312.459	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.86	4.8	-91.17	4	5	2	59	313.467	8	↓ MOL2 SDF SMILES Flexibase

61298902

Analogs

40858232
40858234

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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)	0.86	3.07	-42.08	3	5	1	58	312.459	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.86	4.82	-91.53	4	5	2	59	313.467	8	↓ MOL2 SDF SMILES Flexibase

61318722

Analogs

40925682
40925684

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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)	1.37	2.07	-47.35	3	5	1	58	312.459	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.37	0.85	-7.04	2	5	0	54	311.451	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.37	4.42	-98.38	4	5	2	59	313.467	6	↓ MOL2 SDF SMILES Flexibase

61318724

Analogs

40925682
40925684

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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)	1.37	2.69	-40.57	3	5	1	58	312.459	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.37	1.47	-5.71	2	5	0	54	311.451	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.37	4.44	-102	4	5	2	59	313.467	6	↓ MOL2 SDF SMILES Flexibase

61488103

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)	2.38	3.67	-8.21	1	4	0	42	361.305	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.38	6.01	-38.91	2	4	1	43	362.313	6	↓ MOL2 SDF SMILES Flexibase

61488104

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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)	2.38	3.67	-8.03	1	4	0	42	361.305	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.38	6.01	-40.1	2	4	1	43	362.313	6	↓ MOL2 SDF SMILES Flexibase

61488105

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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)	2.38	3.68	-7.98	1	4	0	42	361.305	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.38	6.03	-40.73	2	4	1	43	362.313	6	↓ MOL2 SDF SMILES Flexibase

61488106

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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)	2.38	3.69	-8.21	1	4	0	42	361.305	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.38	6.03	-39.65	2	4	1	43	362.313	6	↓ MOL2 SDF SMILES Flexibase

69969761

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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	5.64	-34.62	1	3	1	17	320.276	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	3.18	-3.75	0	3	0	16	319.268	4	↓ MOL2 SDF SMILES Flexibase

69969765

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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	5.69	-35.12	1	3	1	17	320.276	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	3.16	-3.74	0	3	0	16	319.268	4	↓ MOL2 SDF SMILES Flexibase

70008091

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)	2.31	5.53	-34.64	1	3	1	17	275.825	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	3.08	-3.73	0	3	0	16	274.817	4	↓ MOL2 SDF SMILES Flexibase

70008093

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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)	2.31	5.58	-35.07	1	3	1	17	275.825	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	3.05	-3.74	0	3	0	16	274.817	4	↓ MOL2 SDF SMILES Flexibase

70203492

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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)	0.63	2.03	-47.49	4	5	1	69	312.459	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.63	3.67	-90.55	5	5	2	70	313.467	8	↓ MOL2 SDF SMILES Flexibase

70203494

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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)	0.63	1.32	-49.66	4	5	1	69	312.459	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.63	3.68	-91.09	5	5	2	70	313.467	8	↓ MOL2 SDF SMILES Flexibase

70317758

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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)	0.52	1.96	-49.15	4	5	1	69	312.459	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.52	3.59	-97.56	5	5	2	70	313.467	7	↓ MOL2 SDF SMILES Flexibase

70317759

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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)	0.52	1.26	-52.45	4	5	1	69	312.459	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.52	3.59	-95.88	5	5	2	70	313.467	7	↓ MOL2 SDF SMILES Flexibase

70317760

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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)	0.52	1.87	-49.41	4	5	1	69	312.459	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.52	3.61	-96.5	5	5	2	70	313.467	7	↓ MOL2 SDF SMILES Flexibase

70317761

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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)	0.52	1.87	-48.85	4	5	1	69	312.459	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.52	3.61	-98.02	5	5	2	70	313.467	7	↓ MOL2 SDF SMILES Flexibase

41535379

Analogs

41535383

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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)	1.85	4.21	-42.99	0	4	-1	53	305.173	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.85	6.32	-26.06	1	4	0	54	306.181	3	↓ MOL2 SDF SMILES Flexibase

41535383

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41535379

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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)	1.85	4.21	-43	0	4	-1	53	305.173	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.85	6.35	-26.7	1	4	0	54	306.181	3	↓ MOL2 SDF SMILES Flexibase

49363342

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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)	-0.12	-0.77	-7.58	2	6	0	71	297.38	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.12	1.56	-38.83	3	6	1	72	298.388	5	↓ MOL2 SDF SMILES Flexibase

49363346

Analogs

38483172
38483174

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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)	-0.12	-0.15	-7.48	2	6	0	71	297.38	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.12	1.59	-39.25	3	6	1	72	298.388	5	↓ MOL2 SDF SMILES Flexibase

41674711

Analogs

12954320
12954322

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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)	1.29	4.03	-48.13	0	4	-1	53	240.304	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.29	6.14	-27.17	1	4	0	54	241.312	3	↓ MOL2 SDF SMILES Flexibase

41674715

Analogs

12954320
12954322

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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)	1.29	4.01	-47.82	0	4	-1	53	240.304	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.29	6.18	-27.77	1	4	0	54	241.312	3	↓ MOL2 SDF SMILES Flexibase

41674777

Analogs

19901914

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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)	1.83	3.48	-6.05	0	3	0	36	222.313	2	↓ MOL2 SDF SMILES Flexibase

41674780

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19901914

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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)	1.83	3.48	-6.07	0	3	0	36	222.313	2	↓ MOL2 SDF SMILES Flexibase

41677047

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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)	1.14	4.25	-47.01	0	4	-1	53	240.304	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.14	6.41	-26.97	1	4	0	54	241.312	3	↓ MOL2 SDF SMILES Flexibase

41677051

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12954320
12954322

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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)	1.14	4.3	-47.94	0	4	-1	53	240.304	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.14	6.45	-27.66	1	4	0	54	241.312	3	↓ MOL2 SDF SMILES Flexibase

41677118

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19901914

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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)	1.68	3.76	-6.21	0	3	0	36	222.313	2	↓ MOL2 SDF SMILES Flexibase

41677122

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19901914

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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)	1.68	3.76	-6.12	0	3	0	36	222.313	2	↓ MOL2 SDF SMILES Flexibase

41678535

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12954320
12954322

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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)	1.65	4.09	-43.76	0	4	-1	53	305.173	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	6.23	-27.45	1	4	0	54	306.181	3	↓ MOL2 SDF SMILES Flexibase

41678537

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12954320
12954322

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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)	1.65	4.09	-43.82	0	4	-1	53	305.173	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	6.2	-26.86	1	4	0	54	306.181	3	↓ MOL2 SDF SMILES Flexibase

41678571

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19901914

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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)	2.19	3.54	-5.56	0	3	0	36	287.182	2	↓ MOL2 SDF SMILES Flexibase

41678573

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19901914

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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)	2.19	3.54	-5.59	0	3	0	36	287.182	2	↓ MOL2 SDF SMILES Flexibase

41702952

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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)	2.39	3.66	-6.31	0	3	0	36	287.182	2	↓ MOL2 SDF SMILES Flexibase

41702954

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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)	2.39	3.66	-6.16	0	3	0	36	287.182	2	↓ MOL2 SDF SMILES Flexibase

41953659

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41953662

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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	3.73	-7.89	1	4	0	42	294.42	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.45	6.11	-37	2	4	1	43	295.428	5	↓ MOL2 SDF SMILES Flexibase

41953662

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41953659

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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	4.19	-6.24	1	4	0	42	294.42	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.45	6.05	-37.44	2	4	1	43	295.428	5	↓ MOL2 SDF SMILES Flexibase

41954049

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41954052

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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)	1.30	2.83	-11.03	1	4	0	42	300.449	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.30	5.17	-41.48	2	4	1	43	301.457	6	↓ MOL2 SDF SMILES Flexibase

41954052

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41954049

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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)	1.30	3.44	-8.62	1	4	0	42	300.449	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.30	5.19	-42.21	2	4	1	43	301.457	6	↓ MOL2 SDF SMILES Flexibase

67946807

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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)	-0.23	-0.26	-47.61	4	4	1	60	267.374	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.23	-0.71	-9	3	4	0	59	266.366	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 66349
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 = 66349 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=66349&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": "66349"        

    });
</script>

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