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ZINC Item

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35625993

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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)	2.32	5.2	-7.07	1	3	0	42	243.306	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.32	5.66	-36.23	2	3	1	44	244.314	5	↓ MOL2 SDF SMILES Flexibase

35625994

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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)	2.32	5.2	-7.09	1	3	0	42	243.306	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.32	5.66	-36.22	2	3	1	44	244.314	5	↓ MOL2 SDF SMILES Flexibase

35626373

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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)	1.86	4.2	-7.86	1	3	0	42	229.279	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.86	4.64	-36.98	2	3	1	44	230.287	4	↓ MOL2 SDF SMILES Flexibase

35626374

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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)	1.86	4.16	-7.86	1	3	0	42	229.279	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.86	4.61	-36.99	2	3	1	44	230.287	4	↓ MOL2 SDF SMILES Flexibase

35626671

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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)	1.45	4.09	-9.67	1	4	0	52	259.305	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.45	4.54	-37.29	2	4	1	53	260.313	5	↓ MOL2 SDF SMILES Flexibase

35626672

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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)	1.45	4.05	-9.75	1	4	0	52	259.305	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.45	4.51	-37.35	2	4	1	53	260.313	5	↓ MOL2 SDF SMILES Flexibase

35627124

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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)	1.82	4.29	-7.15	1	3	0	42	229.279	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.82	4.75	-37.81	2	3	1	44	230.287	4	↓ MOL2 SDF SMILES Flexibase

35627125

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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)	1.82	4.28	-7.15	1	3	0	42	229.279	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.82	4.74	-37.83	2	3	1	44	230.287	4	↓ MOL2 SDF SMILES Flexibase

35627440

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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)	2.73	5.71	-7.05	1	3	0	42	257.333	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.73	6.18	-36.08	2	3	1	44	258.341	6	↓ MOL2 SDF SMILES Flexibase

35627441

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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)	2.73	5.71	-7.43	1	3	0	42	257.333	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.73	6.17	-36.53	2	3	1	44	258.341	6	↓ MOL2 SDF SMILES Flexibase

35627839

Analogs

43475390
43475392

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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)	1.84	4.18	-7.43	1	3	0	42	229.279	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.84	4.64	-37.19	2	3	1	44	230.287	4	↓ MOL2 SDF SMILES Flexibase

35627840

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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)	1.84	4.16	-7.48	1	3	0	42	229.279	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.84	4.62	-37.15	2	3	1	44	230.287	4	↓ MOL2 SDF SMILES Flexibase

35628365

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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)	2.37	5.11	-6.98	1	3	0	42	243.306	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.37	5.57	-36.41	2	3	1	44	244.314	5	↓ MOL2 SDF SMILES Flexibase

35628366

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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)	2.37	5.09	-6.97	1	3	0	42	243.306	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.37	5.54	-36.45	2	3	1	44	244.314	5	↓ MOL2 SDF SMILES Flexibase

35629119

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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)	2.58	8.36	-12.01	0	3	0	39	241.29	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.58	8.8	-36.55	1	3	1	40	242.298	4	↓ MOL2 SDF SMILES Flexibase

35629138

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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)	2.64	5.38	-9.51	1	4	0	55	256.305	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.64	5.84	-37.01	2	4	1	56	257.313	4	↓ MOL2 SDF SMILES Flexibase

35629466

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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	5.53	-44.51	3	3	1	50	243.33	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.54	5.98	-89.56	4	3	2	51	244.338	4	↓ MOL2 SDF SMILES Flexibase

35629467

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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	5.55	-44.71	3	3	1	50	243.33	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.54	6	-89.59	4	3	2	51	244.338	4	↓ MOL2 SDF SMILES Flexibase

35629648

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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)	2.79	7.34	-39.21	2	3	1	39	257.357	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.79	7.8	-84.47	3	3	2	40	258.365	5	↓ MOL2 SDF SMILES Flexibase

35629649

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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)	2.79	7.36	-39.37	2	3	1	39	257.357	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.79	7.82	-84.46	3	3	2	40	258.365	5	↓ MOL2 SDF SMILES Flexibase

35629792

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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)	3.17	8.2	-37.64	2	3	1	39	271.384	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.17	8.66	-83.53	3	3	2	40	272.392	6	↓ MOL2 SDF SMILES Flexibase

35629793

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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)	3.17	8.18	-37.54	2	3	1	39	271.384	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.17	8.64	-83.59	3	3	2	40	272.392	6	↓ MOL2 SDF SMILES Flexibase

46672371

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)	3.46	8.6	-12.78	1	5	0	60	356.466	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.46	9.06	-42.34	2	5	1	62	357.474	9	↓ MOL2 SDF SMILES Flexibase

46672373

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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)	3.46	8.59	-12.78	1	5	0	60	356.466	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.46	9.05	-42.32	2	5	1	62	357.474	9	↓ MOL2 SDF SMILES Flexibase

35629926

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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)	3.67	8.96	-38.36	2	3	1	39	285.411	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.67	9.42	-84.59	3	3	2	40	286.419	7	↓ MOL2 SDF SMILES Flexibase

35629928

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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)	3.67	8.93	-38.25	2	3	1	39	285.411	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.67	9.4	-84.6	3	3	2	40	286.419	7	↓ MOL2 SDF SMILES Flexibase

35630402

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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)	2.24	4.95	-7.29	1	3	0	42	243.306	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.24	5.41	-37.86	2	3	1	44	244.314	4	↓ MOL2 SDF SMILES Flexibase

35630403

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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)	2.24	4.96	-7.28	1	3	0	42	243.306	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.24	5.42	-37.86	2	3	1	44	244.314	4	↓ MOL2 SDF SMILES Flexibase

53331962

Analogs

43355247
43355248
43355249
43355250

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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)	3.33	7.5	-48.12	3	3	1	50	285.411	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.33	7.2	-4.96	2	3	0	48	284.403	7	↓ MOL2 SDF SMILES Flexibase

53331965

Analogs

43355247
43355248
43355249
43355250

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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)	3.33	7.84	-45.44	3	3	1	50	285.411	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.33	7.56	-4.64	2	3	0	48	284.403	7	↓ MOL2 SDF SMILES Flexibase

53331971

Analogs

43355247
43355248
43355249
43355250

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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)	3.33	7.81	-44.56	3	3	1	50	285.411	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.33	7.58	-4.05	2	3	0	48	284.403	7	↓ MOL2 SDF SMILES Flexibase

53331974

Analogs

43355247
43355248
43355249
43355250

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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)	3.33	7.52	-48.66	3	3	1	50	285.411	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.33	7.21	-4.15	2	3	0	48	284.403	7	↓ MOL2 SDF SMILES Flexibase

53332340

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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	6.54	-48.99	3	3	1	50	257.357	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	6.26	-4.36	2	3	0	48	256.349	6	↓ MOL2 SDF SMILES Flexibase

53332342

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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	6.5	-48.44	3	3	1	50	257.357	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	6.2	-5.88	2	3	0	48	256.349	6	↓ MOL2 SDF SMILES Flexibase

53332346

Analogs

43355243
43355244
43355245
43355246

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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)	2.80	6.67	-48.49	3	3	1	50	271.384	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.80	6.35	-4.21	2	3	0	48	270.376	6	↓ MOL2 SDF SMILES Flexibase

53332349

Analogs

43355243
43355244
43355245
43355246

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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)	2.80	7.05	-45.98	3	3	1	50	271.384	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.80	6.82	-4.14	2	3	0	48	270.376	6	↓ MOL2 SDF SMILES Flexibase

53332352

Analogs

43355243
43355244
43355245
43355246

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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)	2.80	7.04	-45.08	3	3	1	50	271.384	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.80	6.71	-4.83	2	3	0	48	270.376	6	↓ MOL2 SDF SMILES Flexibase

53332355

Analogs

43355243
43355244
43355245
43355246

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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)	2.80	6.74	-49.06	3	3	1	50	271.384	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.80	6.41	-5.11	2	3	0	48	270.376	6	↓ MOL2 SDF SMILES Flexibase

53333197

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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)	4.62	8.64	-6.1	0	2	0	22	261.752	5	↓ MOL2 SDF SMILES Flexibase

53334897

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)	4.18	8.67	-5.86	1	3	0	34	270.376	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.18	9.15	-30.17	2	3	1	35	271.384	7	↓ MOL2 SDF SMILES Flexibase

53334901

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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)	3.80	7.87	-6.28	1	3	0	34	256.349	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.80	8.34	-30.66	2	3	1	35	257.357	6	↓ MOL2 SDF SMILES Flexibase

53334904

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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	6.97	-6.09	2	3	0	48	242.322	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.43	7.44	-31.93	3	3	1	49	243.33	5	↓ MOL2 SDF SMILES Flexibase

53334909

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)	3.19	6.88	-7.04	3	4	0	60	257.337	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.19	7.35	-30.46	4	4	1	61	258.345	6	↓ MOL2 SDF SMILES Flexibase

19432752

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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)	3.09	6.64	-5.38	0	2	0	22	264.122	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.09	7.08	-36.83	1	2	1	23	265.13	3	↓ MOL2 SDF SMILES Flexibase

19432944

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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)	2.24	4.33	-12	1	4	0	55	242.278	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.24	4.76	-42.3	2	4	1	56	243.286	4	↓ MOL2 SDF SMILES Flexibase

19433952

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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)	2.15	7.67	-12.42	0	3	0	39	227.263	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.15	8.11	-38.62	1	3	1	40	228.271	4	↓ MOL2 SDF SMILES Flexibase

19436639

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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	6.41	-9.38	0	3	0	46	210.236	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.03	6.84	-41.61	1	3	1	47	211.244	3	↓ MOL2 SDF SMILES Flexibase

19438666

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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	2.78	-14.72	3	6	0	90	273.292	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.20	3.21	-45.84	4	6	1	91	274.3	5	↓ MOL2 SDF SMILES Flexibase

19439010

Analogs

31979875
31980426
31980428
31980550

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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	5.76	-10.98	0	3	0	39	213.236	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.09	6.2	-43.07	1	3	1	40	214.244	4	↓ MOL2 SDF SMILES Flexibase

19440552

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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	5.23	-19.06	2	3	0	48	244.319	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.10	5.67	-52.39	3	3	1	49	245.327	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 18942
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 = 18942 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=18942&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": "18942"        

    });
</script>

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