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69850538

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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)	0.40	1.17	-7.46	1	3	0	42	179.219	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.40	1.64	-31.92	2	3	1	44	180.227	1	↓ MOL2 SDF SMILES Flexibase

69850539

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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)	0.40	1.27	-6.15	1	3	0	42	179.219	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.40	1.74	-31.28	2	3	1	44	180.227	1	↓ MOL2 SDF SMILES Flexibase

69850540

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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)	0.40	1.29	-6.18	1	3	0	42	179.219	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.40	1.76	-31.14	2	3	1	44	180.227	1	↓ MOL2 SDF SMILES Flexibase

69850542

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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)	0.40	1.16	-7.47	1	3	0	42	179.219	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.40	1.62	-31.99	2	3	1	44	180.227	1	↓ MOL2 SDF SMILES Flexibase

69851063

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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)	-0.09	1.75	-48.6	3	3	1	50	179.243	1	↓ MOL2 SDF SMILES Flexibase

69851064

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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)	-0.09	1.91	-51.02	3	3	1	50	179.243	1	↓ MOL2 SDF SMILES Flexibase

69851065

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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)	-0.09	1.92	-51.24	3	3	1	50	179.243	1	↓ MOL2 SDF SMILES Flexibase

69851066

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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)	-0.09	1.73	-48.39	3	3	1	50	179.243	1	↓ MOL2 SDF SMILES Flexibase

69851374

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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)	0.82	3.46	-43.39	2	3	1	39	193.27	2	↓ MOL2 SDF SMILES Flexibase

69851376

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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)	0.82	3.64	-45.58	2	3	1	39	193.27	2	↓ MOL2 SDF SMILES Flexibase

69851378

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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)	0.82	3.63	-45.31	2	3	1	39	193.27	2	↓ MOL2 SDF SMILES Flexibase

69851379

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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)	0.82	3.45	-43.16	2	3	1	39	193.27	2	↓ MOL2 SDF SMILES Flexibase

69851649

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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)	1.19	4.31	-42.29	2	3	1	39	207.297	3	↓ MOL2 SDF SMILES Flexibase

69851650

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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)	1.19	4.48	-44.12	2	3	1	39	207.297	3	↓ MOL2 SDF SMILES Flexibase

69851653

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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)	1.19	4.48	-43.89	2	3	1	39	207.297	3	↓ MOL2 SDF SMILES Flexibase

69851654

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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)	1.19	4.29	-42.08	2	3	1	39	207.297	3	↓ MOL2 SDF SMILES Flexibase

69851948

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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)	1.70	5.07	-43.16	2	3	1	39	221.324	4	↓ MOL2 SDF SMILES Flexibase

69851955

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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)	1.70	5.26	-45.02	2	3	1	39	221.324	4	↓ MOL2 SDF SMILES Flexibase

69851961

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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)	1.70	5.23	-44.74	2	3	1	39	221.324	4	↓ MOL2 SDF SMILES Flexibase

69851983

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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)	1.70	5.06	-42.98	2	3	1	39	221.324	4	↓ MOL2 SDF SMILES Flexibase

69852699

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.85	1.91	-5.47	1	3	0	42	193.246	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.85	2.4	-30.41	2	3	1	44	194.254	1	↓ MOL2 SDF SMILES Flexibase

69852701

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.85	1.38	-6.47	1	3	0	42	193.246	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.85	1.88	-32.09	2	3	1	44	194.254	1	↓ MOL2 SDF SMILES Flexibase

69852706

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.85	1.39	-6.5	1	3	0	42	193.246	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.85	1.88	-32.12	2	3	1	44	194.254	1	↓ MOL2 SDF SMILES Flexibase

69852708

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.85	1.9	-5.48	1	3	0	42	193.246	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.85	2.4	-30.44	2	3	1	44	194.254	1	↓ MOL2 SDF SMILES Flexibase

69853560

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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)	0.36	2.47	-48.54	3	3	1	50	193.27	1	↓ MOL2 SDF SMILES Flexibase

69853562

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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)	0.36	1.95	-48.81	3	3	1	50	193.27	1	↓ MOL2 SDF SMILES Flexibase

69853563

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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)	0.36	1.96	-48.79	3	3	1	50	193.27	1	↓ MOL2 SDF SMILES Flexibase

69853566

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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)	0.36	2.46	-48.57	3	3	1	50	193.27	1	↓ MOL2 SDF SMILES Flexibase

69853982

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.26	4.34	-42.75	2	3	1	39	207.297	2	↓ MOL2 SDF SMILES Flexibase

69853985

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.26	3.65	-43.4	2	3	1	39	207.297	2	↓ MOL2 SDF SMILES Flexibase

69853987

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.26	3.66	-43.39	2	3	1	39	207.297	2	↓ MOL2 SDF SMILES Flexibase

69853989

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.26	4.33	-42.72	2	3	1	39	207.297	2	↓ MOL2 SDF SMILES Flexibase

69854282

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.64	5.18	-41.29	2	3	1	39	221.324	3	↓ MOL2 SDF SMILES Flexibase

69854284

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.64	4.51	-42.22	2	3	1	39	221.324	3	↓ MOL2 SDF SMILES Flexibase

69854285

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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)	1.64	4.5	-42.19	2	3	1	39	221.324	3	↓ MOL2 SDF SMILES Flexibase

69854286

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.64	5.18	-41.31	2	3	1	39	221.324	3	↓ MOL2 SDF SMILES Flexibase

69854809

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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)	2.08	5.04	-4.41	0	2	0	22	211.692	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.08	5.52	-31.19	1	2	1	23	212.7	1	↓ MOL2 SDF SMILES Flexibase

69854812

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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)	2.08	5.26	-4.92	0	2	0	22	211.692	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.08	5.75	-32.38	1	2	1	23	212.7	1	↓ MOL2 SDF SMILES Flexibase

69854813

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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)	2.08	5.27	-4.88	0	2	0	22	211.692	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.08	5.75	-32.38	1	2	1	23	212.7	1	↓ MOL2 SDF SMILES Flexibase

69854815

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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)	2.08	5.03	-4.38	0	2	0	22	211.692	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.08	5.52	-31.22	1	2	1	23	212.7	1	↓ MOL2 SDF SMILES Flexibase

69855478

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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)	1.64	5.05	-5.95	0	2	0	22	197.665	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.64	5.52	-32.31	1	2	1	23	198.673	1	↓ MOL2 SDF SMILES Flexibase

69855480

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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)	1.64	4.91	-4.91	0	2	0	22	197.665	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.64	5.38	-32.04	1	2	1	23	198.673	1	↓ MOL2 SDF SMILES Flexibase

69855482

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.64	4.93	-4.94	0	2	0	22	197.665	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.64	5.4	-31.88	1	2	1	23	198.673	1	↓ MOL2 SDF SMILES Flexibase

69855483

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Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.64	5.03	-5.97	0	2	0	22	197.665	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.64	5.5	-32.39	1	2	1	23	198.673	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 480007
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 = 480007 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=480007&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": "480007"        

    });
</script>

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