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69946196

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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)	2.57	5.19	-6.38	1	2	0	33	222.309	4	↓ MOL2 SDF SMILES Flexibase

69946197

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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)	2.57	5.17	-5.96	1	2	0	33	222.309	4	↓ MOL2 SDF SMILES Flexibase

69946261

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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	4.2	-6.22	1	2	0	33	228.7	3	↓ MOL2 SDF SMILES Flexibase

69946262

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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	4.17	-5.89	1	2	0	33	228.7	3	↓ MOL2 SDF SMILES Flexibase

69946284

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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)	2.71	4.3	-6.3	1	2	0	33	273.151	3	↓ MOL2 SDF SMILES Flexibase

69946285

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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)	2.71	4.28	-5.9	1	2	0	33	273.151	3	↓ MOL2 SDF SMILES Flexibase

69946292

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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	4.16	-5.92	1	2	0	33	273.151	3	↓ MOL2 SDF SMILES Flexibase

69946294

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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	4.18	-5.98	1	2	0	33	273.151	3	↓ MOL2 SDF SMILES Flexibase

69946295

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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	4.1	-6.11	1	2	0	33	273.151	3	↓ MOL2 SDF SMILES Flexibase

69946296

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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	4.26	-5.27	1	2	0	33	273.151	3	↓ MOL2 SDF SMILES Flexibase

69946297

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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)	0.88	4.73	-47.5	3	2	1	41	228.724	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.88	4.41	-4.47	2	2	0	39	227.716	3	↓ MOL2 SDF SMILES Flexibase

69946300

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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)	0.88	4.76	-43.27	3	2	1	41	228.724	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.88	4.41	-4.14	2	2	0	39	227.716	3	↓ MOL2 SDF SMILES Flexibase

69946312

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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)	0.81	4.68	-41.8	3	2	1	41	273.175	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.81	4.35	-4.63	2	2	0	39	272.167	3	↓ MOL2 SDF SMILES Flexibase

69946315

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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)	0.81	4.8	-36.74	3	2	1	41	273.175	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.81	4.48	-3.93	2	2	0	39	272.167	3	↓ MOL2 SDF SMILES Flexibase

69946330

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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)	1.01	4.84	-47.66	3	2	1	41	273.175	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.01	4.52	-4.54	2	2	0	39	272.167	3	↓ MOL2 SDF SMILES Flexibase

69946332

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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)	1.01	4.86	-43.33	3	2	1	41	273.175	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.01	4.52	-4.18	2	2	0	39	272.167	3	↓ MOL2 SDF SMILES Flexibase

69946395

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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)	0.87	5.73	-43.76	3	2	1	41	222.333	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.87	5.41	-4.54	2	2	0	39	221.325	4	↓ MOL2 SDF SMILES Flexibase

69946398

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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)	0.87	5.76	-40.23	3	2	1	41	222.333	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.87	5.41	-4.37	2	2	0	39	221.325	4	↓ MOL2 SDF SMILES Flexibase

69946462

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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)	0.81	4.74	-43.9	3	2	1	41	273.175	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.81	4.4	-4.23	2	2	0	39	272.167	3	↓ MOL2 SDF SMILES Flexibase

69946465

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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)	0.81	4.73	-44.41	3	2	1	41	273.175	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.81	4.4	-4.07	2	2	0	39	272.167	3	↓ MOL2 SDF SMILES Flexibase

69946580

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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	6.48	-41.54	2	2	1	30	242.751	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.13	5.26	-3.56	1	2	0	25	241.743	4	↓ MOL2 SDF SMILES Flexibase

69946582

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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	6.49	-37.86	2	2	1	30	242.751	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.13	5.28	-3.89	1	2	0	25	241.743	4	↓ MOL2 SDF SMILES Flexibase

69946591

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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)	3.07	6.31	-41.06	2	2	1	30	287.202	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.07	5.2	-3.46	1	2	0	25	286.194	4	↓ MOL2 SDF SMILES Flexibase

69946592

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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)	3.07	6.41	-36.51	2	2	1	30	287.202	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.07	5.2	-4.17	1	2	0	25	286.194	4	↓ MOL2 SDF SMILES Flexibase

69946601

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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)	3.26	6.59	-41.68	2	2	1	30	287.202	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.26	5.36	-3.61	1	2	0	25	286.194	4	↓ MOL2 SDF SMILES Flexibase

69946602

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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)	3.26	6.59	-37.88	2	2	1	30	287.202	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.26	5.38	-3.91	1	2	0	25	286.194	4	↓ MOL2 SDF SMILES Flexibase

69946658

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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)	3.12	7.38	-43.33	2	2	1	30	236.36	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.12	6.27	-4.27	1	2	0	25	235.352	5	↓ MOL2 SDF SMILES Flexibase

69946660

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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)	3.12	7.48	-34.95	2	2	1	30	236.36	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.12	6.27	-3.53	1	2	0	25	235.352	5	↓ MOL2 SDF SMILES Flexibase

69946714

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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)	3.07	6.47	-38.91	2	2	1	30	287.202	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.07	5.24	-3.24	1	2	0	25	286.194	4	↓ MOL2 SDF SMILES Flexibase

69946716

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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)	3.07	6.48	-38.41	2	2	1	30	287.202	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.07	5.26	-3.97	1	2	0	25	286.194	4	↓ MOL2 SDF SMILES Flexibase

69946812

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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)	3.51	7.32	-39.75	2	2	1	30	256.778	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.51	6.18	-3.38	1	2	0	25	255.77	5	↓ MOL2 SDF SMILES Flexibase

69946814

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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)	3.51	7.32	-36.33	2	2	1	30	256.778	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.51	6.21	-3.76	1	2	0	25	255.77	5	↓ MOL2 SDF SMILES Flexibase

69946825

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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	7.45	-30.67	2	2	1	30	301.229	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.44	6.23	-3.46	1	2	0	25	300.221	5	↓ MOL2 SDF SMILES Flexibase

69946827

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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	7.24	-34.63	2	2	1	30	301.229	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.44	6.14	-3.95	1	2	0	25	300.221	5	↓ MOL2 SDF SMILES Flexibase

69946834

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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)	3.64	7.42	-39.93	2	2	1	30	301.229	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.64	6.28	-3.4	1	2	0	25	300.221	5	↓ MOL2 SDF SMILES Flexibase

69946836

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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)	3.64	7.42	-36.35	2	2	1	30	301.229	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.64	6.32	-3.78	1	2	0	25	300.221	5	↓ MOL2 SDF SMILES Flexibase

69946890

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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	7.29	-37.27	2	2	1	30	301.229	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.44	6.17	-3.08	1	2	0	25	300.221	5	↓ MOL2 SDF SMILES Flexibase

69946892

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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)	3.44	7.3	-36.68	2	2	1	30	301.229	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.44	6.2	-3.78	1	2	0	25	300.221	5	↓ MOL2 SDF SMILES Flexibase

38128637

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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)	0.30	4.91	-39.51	3	2	1	41	208.306	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.30	4.58	-4.41	2	2	0	39	207.298	3	↓ MOL2 SDF SMILES Flexibase

38128638

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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)	0.30	4.86	-42.42	3	2	1	41	208.306	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.30	4.54	-4.29	2	2	0	39	207.298	3	↓ MOL2 SDF SMILES Flexibase

38128643

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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)	0.52	5.69	-39.75	3	2	1	41	222.333	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.52	5.35	-4.65	2	2	0	39	221.325	3	↓ MOL2 SDF SMILES Flexibase

38128644

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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)	0.52	5.68	-42.72	3	2	1	41	222.333	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.52	5.36	-4.6	2	2	0	39	221.325	3	↓ MOL2 SDF SMILES Flexibase

38128653

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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)	0.08	4.11	-43.77	3	2	1	41	194.279	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.08	3.79	-4.54	2	2	0	39	193.271	3	↓ MOL2 SDF SMILES Flexibase

38128654

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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)	0.08	4.13	-40.34	3	2	1	41	194.279	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.08	3.79	-4.24	2	2	0	39	193.271	3	↓ MOL2 SDF SMILES Flexibase

38132701

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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)	2.55	6.61	-34.44	2	2	1	30	222.333	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.55	5.5	-4.32	1	2	0	25	221.325	4	↓ MOL2 SDF SMILES Flexibase

38132702

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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)	2.55	6.6	-37.3	2	2	1	30	222.333	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.55	5.44	-4.05	1	2	0	25	221.325	4	↓ MOL2 SDF SMILES Flexibase

38132707

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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)	2.77	7.38	-34.61	2	2	1	30	236.36	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.77	6.29	-4.61	1	2	0	25	235.352	4	↓ MOL2 SDF SMILES Flexibase

38132708

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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)	2.77	7.41	-37.75	2	2	1	30	236.36	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.77	6.22	-4.2	1	2	0	25	235.352	4	↓ MOL2 SDF SMILES Flexibase

38132717

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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)	2.33	5.86	-38.06	2	2	1	30	208.306	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.33	4.63	-3.69	1	2	0	25	207.298	4	↓ MOL2 SDF SMILES Flexibase

38132718

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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)	2.33	5.87	-35.12	2	2	1	30	208.306	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.33	4.65	-4	1	2	0	25	207.298	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 503090
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 = 503090 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=503090&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": "503090"        

    });
</script>

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