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40232159

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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)	2.98	10.33	-16.21	0	5	0	47	351.45	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.98	11.02	-29.68	1	5	1	49	352.458	7	↓ MOL2 SDF SMILES Flexibase

10519798

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10519799

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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)	3.47	1.43	-17.48	1	4	0	47	325.387	5	↓ MOL2 SDF SMILES Flexibase

10519799

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10519798

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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)	3.47	1.54	-17.47	1	4	0	47	325.387	5	↓ MOL2 SDF SMILES Flexibase

45853071

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44818461

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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)	2.52	5.55	-16.13	2	5	0	67	349.312	5	↓ MOL2 SDF SMILES Flexibase

46671244

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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)	2.48	8.44	-14.8	1	4	0	47	297.333	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.48	8.92	-30.15	2	4	1	48	298.341	4	↓ MOL2 SDF SMILES Flexibase

46671246

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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)	2.48	8.44	-15.06	1	4	0	47	297.333	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.48	8.92	-31.19	2	4	1	48	298.341	4	↓ MOL2 SDF SMILES Flexibase

46671428

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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)	2.47	8.8	-14.53	1	5	0	50	322.412	5	↓ MOL2 SDF SMILES Flexibase

46671429

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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)	2.47	8.8	-14.47	1	5	0	50	322.412	5	↓ MOL2 SDF SMILES Flexibase

46671462

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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)	3.24	9.44	-15.33	1	4	0	47	347.34	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.24	9.92	-32.77	2	4	1	48	348.348	5	↓ MOL2 SDF SMILES Flexibase

46671464

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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)	3.24	9.44	-15.37	1	4	0	47	347.34	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.24	9.92	-33.49	2	4	1	48	348.348	5	↓ MOL2 SDF SMILES Flexibase

46672462

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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)	3.24	11.3	-16.37	0	4	0	38	327.815	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.24	11.78	-32.95	1	4	1	39	328.823	4	↓ MOL2 SDF SMILES Flexibase

46672464

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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)	3.24	10.52	-12.34	0	4	0	38	327.815	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.24	10.99	-28.23	1	4	1	39	328.823	4	↓ MOL2 SDF SMILES Flexibase

17970267

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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)	3.57	8.58	-17.07	1	5	0	56	377.366	6	↓ MOL2 SDF SMILES Flexibase

17970270

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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)	3.57	8.59	-17.57	1	5	0	56	377.366	6	↓ MOL2 SDF SMILES Flexibase

20892158

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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)	3.72	11.23	-20.09	0	4	0	38	361.417	6	↓ MOL2 SDF SMILES Flexibase

53613719

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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)	2.77	9.31	-19.99	2	6	0	76	378.476	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.77	9.79	-38.22	3	6	1	77	379.484	7	↓ MOL2 SDF SMILES Flexibase

53613722

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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)	2.77	9.31	-19.99	2	6	0	76	378.476	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.77	9.79	-38.22	3	6	1	77	379.484	7	↓ MOL2 SDF SMILES Flexibase

53613727

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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)	2.77	9.3	-20.2	2	6	0	76	378.476	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.77	9.79	-39.06	3	6	1	77	379.484	7	↓ MOL2 SDF SMILES Flexibase

53613729

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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)	2.77	9.31	-20.22	2	6	0	76	378.476	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.77	9.79	-39.1	3	6	1	77	379.484	7	↓ MOL2 SDF SMILES Flexibase

53637638

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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)	2.86	7.64	-25.55	1	6	0	81	399.516	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.86	8.08	-39.94	2	6	1	82	400.524	6	↓ MOL2 SDF SMILES Flexibase

53637641

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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)	2.86	7.6	-25.15	1	6	0	81	399.516	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.86	8.04	-39.16	2	6	1	82	400.524	6	↓ MOL2 SDF SMILES Flexibase

12535868

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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)	1.59	5.6	-25.82	1	6	0	81	375.425	6	↓ MOL2 SDF SMILES Flexibase

22742279

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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	10.06	-18.06	1	4	0	47	327.815	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.43	10.49	-39.89	2	4	1	48	328.823	4	↓ MOL2 SDF SMILES Flexibase

22742291

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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)	4.23	13.03	-16.39	0	4	0	38	349.478	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.23	13.46	-36.74	1	4	1	39	350.486	5	↓ MOL2 SDF SMILES Flexibase

23028810

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Popular Name: methyl methyl

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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	9	-19.3	1	6	0	73	391.349	7	↓ MOL2 SDF SMILES Flexibase

23924550

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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)	3.65	9.67	-18.85	1	5	0	56	351.45	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.65	10.08	-34.19	2	5	1	57	352.458	6	↓ MOL2 SDF SMILES Flexibase

23924552

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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)	3.65	9.66	-18.88	1	5	0	56	351.45	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.65	10.07	-34.6	2	5	1	57	352.458	6	↓ MOL2 SDF SMILES Flexibase

54703973

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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)	0.39	2.64	-27.9	3	8	0	124	400.46	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.39	3.08	-39.09	4	8	1	125	401.468	7	↓ MOL2 SDF SMILES Flexibase

54703975

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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)	0.39	2.64	-30.21	3	8	0	124	400.46	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.39	3.08	-42.77	4	8	1	125	401.468	7	↓ MOL2 SDF SMILES Flexibase

57911700

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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)	2.29	7.63	-20.83	1	6	0	65	375.375	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.29	8.07	-38.66	2	6	1	67	376.383	7	↓ MOL2 SDF SMILES Flexibase

58309593

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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)	4.17	9.09	-24.82	1	6	0	81	447.988	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.17	9.53	-40.89	2	6	1	82	448.996	8	↓ MOL2 SDF SMILES Flexibase

58321845

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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	6.09	-25.7	1	6	0	81	391.88	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.13	6.53	-39.98	2	6	1	82	392.888	6	↓ MOL2 SDF SMILES Flexibase

58339033

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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)	3.41	12.23	-16.17	0	4	0	38	353.491	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.41	12.67	-30.18	1	4	1	39	354.499	6	↓ MOL2 SDF SMILES Flexibase

58339035

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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)	3.41	11.44	-17.29	0	4	0	38	353.491	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.41	11.88	-30.72	1	4	1	39	354.499	6	↓ MOL2 SDF SMILES Flexibase

58340779

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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)	2.88	10.57	-20.32	0	5	0	47	369.49	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.88	11.01	-30.84	1	5	1	49	370.498	7	↓ MOL2 SDF SMILES Flexibase

58340781

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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)	3.25	12.41	-17.13	0	4	0	38	353.491	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.25	12.85	-31.09	1	4	1	39	354.499	6	↓ MOL2 SDF SMILES Flexibase

58340792

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8276669

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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)	2.49	10.47	-20.55	0	6	0	57	399.516	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.49	10.91	-33.27	1	6	1	58	400.524	8	↓ MOL2 SDF SMILES Flexibase

58340801

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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)	3.29	11.95	-16.97	0	4	0	38	353.491	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.29	12.39	-29.04	1	4	1	39	354.499	6	↓ MOL2 SDF SMILES Flexibase

58340850

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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)	3.00	10.65	-22.9	0	5	0	47	387.48	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.00	11.09	-33.76	1	5	1	49	388.488	7	↓ MOL2 SDF SMILES Flexibase

58340856

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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)	3.60	10.11	-18.14	1	5	0	56	383.517	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.60	10.55	-32.18	2	5	1	57	384.525	7	↓ MOL2 SDF SMILES Flexibase

58340857

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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)	3.60	10.11	-18.15	1	5	0	56	383.517	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.60	10.55	-31.72	2	5	1	57	384.525	7	↓ MOL2 SDF SMILES Flexibase

58347030

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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)	2.89	11.2	-17.79	0	6	0	57	399.516	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.89	11.64	-30.56	1	6	1	58	400.524	8	↓ MOL2 SDF SMILES Flexibase

58347108

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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)	3.28	12.58	-16.06	0	5	0	47	383.517	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.28	13.02	-29.04	1	5	1	49	384.525	7	↓ MOL2 SDF SMILES Flexibase

58347132

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8272744

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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)	2.90	10.57	-17.72	0	5	0	47	369.49	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.90	11.01	-30.74	1	5	1	49	370.498	7	↓ MOL2 SDF SMILES Flexibase

14573373

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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)	4.39	10.35	-14.34	1	4	0	47	375.394	5	↓ MOL2 SDF SMILES Flexibase

14573374

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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)	4.39	10.8	-16.32	1	4	0	47	375.394	5	↓ MOL2 SDF SMILES Flexibase

5198880

Analogs

5627885
12532751
43275841

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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)	2.01	7.7	-17.34	1	5	0	56	295.342	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.01	8.18	-38.05	2	5	1	57	296.35	5	↓ MOL2 SDF SMILES Flexibase

5198978

Analogs

14214696
21348376
21997314
31814686
31814691

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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)	2.06	7.66	-17.51	1	5	0	56	295.342	5	↓ MOL2 SDF SMILES Flexibase

5199100

Analogs

5199101
6275527

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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)	3.48	10.64	-16.55	1	4	0	47	307.397	5	↓ MOL2 SDF SMILES Flexibase

5199101

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6275527
5199100

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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)	3.48	10.65	-16.59	1	4	0	47	307.397	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 7369
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 = 7369 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=7369&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": "7369"        

    });
</script>

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