ZINC 12

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ZINC Item

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37084199

Analogs

35765651

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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)	3.03	6.28	-113.43	4	2	2	32	226.408	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.03	4.54	-39.1	3	2	1	31	225.4	3	↓ MOL2 SDF SMILES Flexibase

37084289

Analogs

39706225
39706226
39706239
39706244
23068625

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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)	2.51	6.01	-118.1	4	2	2	32	212.381	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	6.52	-30.87	3	2	1	30	211.373	2	↓ MOL2 SDF SMILES Flexibase

37084290

Analogs

39706225
39706226
39706239
39706244
23068625

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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)	2.51	6.39	-117.84	4	2	2	32	212.381	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	6.08	-28.27	3	2	1	30	211.373	2	↓ MOL2 SDF SMILES Flexibase

54822871

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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	7.28	-39.21	2	2	1	40	207.341	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.56	6.38	-4.38	1	2	0	36	206.333	2	↓ MOL2 SDF SMILES Flexibase

54822872

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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	7.35	-36.31	2	2	1	40	207.341	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.56	6.65	-5.29	1	2	0	36	206.333	2	↓ MOL2 SDF SMILES Flexibase

54822873

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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	7.16	-35.82	2	2	1	40	207.341	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.56	6	-3.38	1	2	0	36	206.333	2	↓ MOL2 SDF SMILES Flexibase

54822874

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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	7.22	-39.37	2	2	1	40	207.341	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.56	6.34	-5.49	1	2	0	36	206.333	2	↓ MOL2 SDF SMILES Flexibase

54824809

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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	7.34	-37.22	2	2	1	40	207.341	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.56	6.38	-5.01	1	2	0	36	206.333	2	↓ MOL2 SDF SMILES Flexibase

54824810

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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	7.15	-45.21	2	2	1	40	207.341	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.56	6.03	-5.39	1	2	0	36	206.333	2	↓ MOL2 SDF SMILES Flexibase

54824811

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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	7.21	-47.22	2	2	1	40	207.341	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.56	6.2	-4.34	1	2	0	36	206.333	2	↓ MOL2 SDF SMILES Flexibase

54824812

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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	7.3	-38.52	2	2	1	40	207.341	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.56	6.4	-5.25	1	2	0	36	206.333	2	↓ MOL2 SDF SMILES Flexibase

54826293

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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)	4.00	7.07	-36.48	2	2	1	40	221.368	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.00	6.51	-4.94	1	2	0	36	220.36	2	↓ MOL2 SDF SMILES Flexibase

54826294

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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)	4.00	7.42	-34.26	2	2	1	40	221.368	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.00	6.84	-4.91	1	2	0	36	220.36	2	↓ MOL2 SDF SMILES Flexibase

54826295

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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)	4.00	7.4	-34.28	2	2	1	40	221.368	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.00	6.46	-3.76	1	2	0	36	220.36	2	↓ MOL2 SDF SMILES Flexibase

54826296

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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)	4.00	7.06	-33.69	2	2	1	40	221.368	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.00	6.69	-4.81	1	2	0	36	220.36	2	↓ MOL2 SDF SMILES Flexibase

54828745

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)	3.02	6.63	-36.64	2	3	1	50	237.367	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.02	5.7	-7.04	1	3	0	45	236.359	3	↓ MOL2 SDF SMILES Flexibase

54828748

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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)	3.02	6.17	-40.83	2	3	1	50	237.367	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.02	5.21	-5.47	1	3	0	45	236.359	3	↓ MOL2 SDF SMILES Flexibase

54828750

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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)	3.02	6.21	-40.56	2	3	1	50	237.367	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.02	5.42	-6.71	1	3	0	45	236.359	3	↓ MOL2 SDF SMILES Flexibase

54828753

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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)	3.02	6.76	-37.14	2	3	1	50	237.367	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.02	5.91	-7.13	1	3	0	45	236.359	3	↓ MOL2 SDF SMILES Flexibase

54829844

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)	3.00	3.87	-38.68	3	3	1	61	237.367	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.00	4.1	-6.58	2	3	0	56	236.359	3	↓ MOL2 SDF SMILES Flexibase

54829846

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)	3.00	3.09	-37.81	3	3	1	61	237.367	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.00	4.24	-5.87	2	3	0	56	236.359	3	↓ MOL2 SDF SMILES Flexibase

54829848

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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)	3.00	3.8	-35.28	3	3	1	61	237.367	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.00	3.63	-4.12	2	3	0	56	236.359	3	↓ MOL2 SDF SMILES Flexibase

54829851

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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)	3.00	3.85	-37.99	3	3	1	61	237.367	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.00	4.04	-5.32	2	3	0	56	236.359	3	↓ MOL2 SDF SMILES Flexibase

37490030

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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)	2.76	4.09	-30.42	3	2	1	37	198.33	2	↓ MOL2 SDF SMILES Flexibase

37490031

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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)	2.76	3.63	-35.29	3	2	1	37	198.33	2	↓ MOL2 SDF SMILES Flexibase

37490032

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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)	2.76	3.63	-35.29	3	2	1	37	198.33	2	↓ MOL2 SDF SMILES Flexibase

37490033

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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)	2.76	3.97	-31.06	3	2	1	37	198.33	2	↓ MOL2 SDF SMILES Flexibase

38122384

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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)	3.35	3.49	-36.85	3	2	1	37	212.357	3	↓ MOL2 SDF SMILES Flexibase

38122730

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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)	3.35	4.31	-30.71	3	2	1	37	212.357	3	↓ MOL2 SDF SMILES Flexibase

42428529

Analogs

42428530
42428531
42428532

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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)	1.55	2.39	-114.25	6	4	2	75	269.433	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.55	1.71	-50.63	5	4	1	74	268.425	5	↓ MOL2 SDF SMILES Flexibase

42428530

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42428531
42428532
42428529

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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)	1.55	2.25	-119.3	6	4	2	75	269.433	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.55	1.89	-43.18	5	4	1	74	268.425	5	↓ MOL2 SDF SMILES Flexibase

42428531

Analogs

42428532
42428529
42428530

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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)	1.55	2.91	-109.85	6	4	2	75	269.433	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.55	1.42	-54.14	5	4	1	74	268.425	5	↓ MOL2 SDF SMILES Flexibase

42428532

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42428529
42428530
42428531

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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)	1.55	2.77	-107.8	6	4	2	75	269.433	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.55	1.53	-47.03	5	4	1	74	268.425	5	↓ MOL2 SDF SMILES Flexibase

42428838

Analogs

42428839
42428840
42428841

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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)	2.54	4.64	-42.49	3	4	1	71	264.393	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.54	3.17	-7.23	2	4	0	70	263.385	4	↓ MOL2 SDF SMILES Flexibase

42428839

Analogs

42428840
42428841
42428838

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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)	2.54	4.84	-30.89	3	4	1	71	264.393	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.54	3.17	-5.79	2	4	0	70	263.385	4	↓ MOL2 SDF SMILES Flexibase

42428840

Analogs

42428841
42428838
42428839

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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)	2.54	5.05	-41.86	3	4	1	71	264.393	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.54	3.38	-9.79	2	4	0	70	263.385	4	↓ MOL2 SDF SMILES Flexibase

42428841

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42428838
42428839
42428840

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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)	2.54	4.88	-41.05	3	4	1	71	264.393	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.54	3.58	-11.03	2	4	0	70	263.385	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 139784
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 = 139784 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=139784&filter.purchasability=annotated

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<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": "139784"        

    });
</script>

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