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ZINC Item

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53923353

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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)	2.25	2.89	-30.71	3	3	1	45	242.383	5	↓ MOL2 SDF SMILES Flexibase

53923354

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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)	2.25	3.61	-29.54	3	3	1	45	242.383	5	↓ MOL2 SDF SMILES Flexibase

53923355

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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)	2.25	3.92	-30.34	3	3	1	45	256.41	5	↓ MOL2 SDF SMILES Flexibase

53923356

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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)	2.25	3.7	-30.34	3	3	1	45	256.41	5	↓ MOL2 SDF SMILES Flexibase

53923357

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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)	2.25	4.76	-27.18	3	3	1	45	256.41	5	↓ MOL2 SDF SMILES Flexibase

53923358

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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)	2.25	4.53	-27.18	3	3	1	45	256.41	5	↓ MOL2 SDF SMILES Flexibase

53923359

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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	5.03	-31.49	3	3	1	45	270.437	6	↓ MOL2 SDF SMILES Flexibase

53923360

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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	5.1	-26.82	3	3	1	45	270.437	6	↓ MOL2 SDF SMILES Flexibase

53923361

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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	5.28	-28.4	3	3	1	45	270.437	6	↓ MOL2 SDF SMILES Flexibase

53923362

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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	4.62	-33.11	3	3	1	45	270.437	6	↓ MOL2 SDF SMILES Flexibase

53923363

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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)	3.50	5.33	-30.42	3	3	1	45	284.464	7	↓ MOL2 SDF SMILES Flexibase

53923364

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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)	3.50	5.86	-27.07	3	3	1	45	284.464	7	↓ MOL2 SDF SMILES Flexibase

53923365

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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)	3.50	6.17	-27.39	3	3	1	45	284.464	7	↓ MOL2 SDF SMILES Flexibase

53923366

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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)	3.50	4.92	-2.66	3	3	0	45	284.464	7	↓ MOL2 SDF SMILES Flexibase

53923367

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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)	3.58	5.27	-30.27	3	3	1	45	298.491	6	↓ MOL2 SDF SMILES Flexibase

53923368

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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)	3.58	5.42	-27.48	3	3	1	45	298.491	6	↓ MOL2 SDF SMILES Flexibase

53923369

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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)	3.58	5.99	-28.89	3	3	1	45	298.491	6	↓ MOL2 SDF SMILES Flexibase

53923370

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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)	3.58	4.96	-33.89	3	3	1	45	298.491	6	↓ MOL2 SDF SMILES Flexibase

37084029

Analogs

22220157
32553274
32553275

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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)	2.82	6.28	-123.24	4	2	2	32	226.408	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.82	4.08	-42.13	3	2	1	31	225.4	4	↓ MOL2 SDF SMILES Flexibase

37084030

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22220157
32553274
32553275

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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)	2.82	6.78	-121.99	4	2	2	32	226.408	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.82	5.07	-41.18	3	2	1	31	225.4	4	↓ MOL2 SDF SMILES Flexibase

37092877

Analogs

42610951
42610953
42610955
42610957
42781571

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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)	3.13	6.46	-116.68	4	2	2	32	212.381	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.13	7.07	-28.9	3	2	1	30	211.373	3	↓ MOL2 SDF SMILES Flexibase

54824937

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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)	3.44	7.88	-40.1	2	2	1	40	207.341	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.44	6.7	-5.14	1	2	0	36	206.333	3	↓ MOL2 SDF SMILES Flexibase

54824938

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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)	3.44	7.67	-47.35	2	2	1	40	207.341	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.44	6.52	-5.29	1	2	0	36	206.333	3	↓ MOL2 SDF SMILES Flexibase

54824939

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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)	3.44	7.73	-49.38	2	2	1	40	207.341	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.44	6.65	-4.43	1	2	0	36	206.333	3	↓ MOL2 SDF SMILES Flexibase

54824940

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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)	3.44	7.83	-41.87	2	2	1	40	207.341	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.44	6.9	-5.35	1	2	0	36	206.333	3	↓ MOL2 SDF SMILES Flexibase

54825759

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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)	3.89	8.89	-41.04	2	2	1	40	235.395	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.89	7.85	-4.93	1	2	0	36	234.387	4	↓ MOL2 SDF SMILES Flexibase

54825760

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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)	3.89	8.93	-47.7	2	2	1	40	235.395	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.89	7.77	-5.25	1	2	0	36	234.387	4	↓ MOL2 SDF SMILES Flexibase

54825761

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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)	3.89	8.74	-50.36	2	2	1	40	235.395	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.89	7.66	-4.32	1	2	0	36	234.387	4	↓ MOL2 SDF SMILES Flexibase

54825762

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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)	3.89	8.84	-42.68	2	2	1	40	235.395	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.89	8.05	-5.13	1	2	0	36	234.387	4	↓ MOL2 SDF SMILES Flexibase

54826177

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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)	3.16	9.53	-30.91	2	3	1	40	264.437	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.16	7.9	-38.59	2	3	1	44	264.437	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.16	9.62	-108.81	3	3	2	45	265.445	4	↓ MOL2 SDF SMILES Flexibase

54826178

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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)	3.16	7.99	-30.93	2	3	1	40	264.437	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.16	7.04	-38.95	2	3	1	44	264.437	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.16	9.16	-110.93	3	3	2	45	265.445	4	↓ MOL2 SDF SMILES Flexibase

54826179

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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)	3.16	8.03	-30.89	2	3	1	40	264.437	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.16	7.04	-39.01	2	3	1	44	264.437	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.16	9.17	-110.88	3	3	2	45	265.445	4	↓ MOL2 SDF SMILES Flexibase

54826180

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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)	3.16	8.43	-37.04	2	3	1	40	264.437	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.16	7.84	-40.13	2	3	1	44	264.437	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.16	9.34	-113.16	3	3	2	45	265.445	4	↓ MOL2 SDF SMILES Flexibase

54827396

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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)	3.68	8.12	-40.47	2	2	1	40	221.368	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.68	6.95	-5.11	1	2	0	36	220.36	3	↓ MOL2 SDF SMILES Flexibase

54827398

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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)	3.68	8.34	-40.34	2	2	1	40	221.368	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.68	7.17	-5.1	1	2	0	36	220.36	3	↓ MOL2 SDF SMILES Flexibase

54827400

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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)	3.68	8.35	-40.45	2	2	1	40	221.368	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.68	7.31	-4.94	1	2	0	36	220.36	3	↓ MOL2 SDF SMILES Flexibase

54827402

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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)	3.68	8.14	-40.66	2	2	1	40	221.368	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.68	7.08	-4.95	1	2	0	36	220.36	3	↓ MOL2 SDF SMILES Flexibase

54829657

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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)	3.77	8.12	-37.2	2	2	1	40	221.368	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.77	7.15	-4.84	1	2	0	36	220.36	3	↓ MOL2 SDF SMILES Flexibase

54829659

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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)	3.77	8.22	-37.31	2	2	1	40	221.368	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.77	7.42	-4.96	1	2	0	36	220.36	3	↓ MOL2 SDF SMILES Flexibase

54829663

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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)	3.77	7.96	-45.66	2	2	1	40	221.368	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.77	7.09	-5.31	1	2	0	36	220.36	3	↓ MOL2 SDF SMILES Flexibase

54829666

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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)	3.77	7.91	-45.1	2	2	1	40	221.368	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.77	7.09	-5.37	1	2	0	36	220.36	3	↓ MOL2 SDF SMILES Flexibase

54829688

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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)	4.30	8.91	-36.73	2	2	1	40	235.395	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.30	8.12	-4.81	1	2	0	36	234.387	4	↓ MOL2 SDF SMILES Flexibase

54829691

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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)	4.30	8.94	-36.9	2	2	1	40	235.395	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.30	8.04	-4.85	1	2	0	36	234.387	4	↓ MOL2 SDF SMILES Flexibase

54829694

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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)	4.30	8.6	-43.5	2	2	1	40	235.395	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.30	7.81	-5.14	1	2	0	36	234.387	4	↓ MOL2 SDF SMILES Flexibase

54829697

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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)	4.30	8.33	-44.03	2	2	1	40	235.395	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.30	7.64	-5.15	1	2	0	36	234.387	4	↓ MOL2 SDF SMILES Flexibase

52335091

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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)	4.65	8.55	-33.16	2	1	1	17	210.385	4	↓ MOL2 SDF SMILES Flexibase

52335093

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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)	4.65	8.59	-33.12	2	1	1	17	210.385	4	↓ MOL2 SDF SMILES Flexibase

52337596

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42579021
42579024
42579027
42579030

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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)	2.97	4.88	-30.28	3	2	1	37	212.357	3	↓ MOL2 SDF SMILES Flexibase

52337600

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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)	2.97	4.97	-30.38	3	2	1	37	212.357	3	↓ MOL2 SDF SMILES Flexibase

52337601

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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)	2.97	4.42	-35.51	3	2	1	37	212.357	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 114408
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 = 114408 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=114408&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": "114408"        

    });
</script>

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