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53924609

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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)	1.94	5.52	-40.08	2	3	1	42	240.367	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	3.49	-6.67	1	3	0	41	239.359	3	↓ MOL2 SDF SMILES Flexibase

53924610

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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)	1.94	5.51	-40.08	2	3	1	42	240.367	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	3.46	-6.69	1	3	0	41	239.359	3	↓ MOL2 SDF SMILES Flexibase

53924631

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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)	1.94	5.58	-37.18	2	3	1	42	240.367	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	3.65	-7.43	1	3	0	41	239.359	3	↓ MOL2 SDF SMILES Flexibase

53924632

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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)	1.94	5.48	-40.01	2	3	1	42	240.367	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	3.46	-5.99	1	3	0	41	239.359	3	↓ MOL2 SDF SMILES Flexibase

53924736

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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)	3.42	9.43	-33.83	1	2	1	22	238.395	2	↓ MOL2 SDF SMILES Flexibase

53924738

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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)	3.42	9.44	-33.36	1	2	1	22	238.395	2	↓ MOL2 SDF SMILES Flexibase

53924740

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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)	3.42	9.44	-33.77	1	2	1	22	238.395	2	↓ MOL2 SDF SMILES Flexibase

53924777

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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)	0.83	4.95	-37.47	2	3	1	42	226.34	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.83	3.03	-7.29	1	3	0	41	225.332	2	↓ MOL2 SDF SMILES Flexibase

53924779

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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)	0.83	4.95	-37.46	2	3	1	42	226.34	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.83	3.03	-7.3	1	3	0	41	225.332	2	↓ MOL2 SDF SMILES Flexibase

53924898

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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)	2.95	8.86	-34.42	1	2	1	22	224.368	2	↓ MOL2 SDF SMILES Flexibase

53924899

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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)	2.95	8.88	-34.24	1	2	1	22	224.368	2	↓ MOL2 SDF SMILES Flexibase

53925028

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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)	3.04	8.49	-32.29	1	2	1	22	224.368	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.04	6.42	-4.71	0	2	0	20	223.36	2	↓ MOL2 SDF SMILES Flexibase

53925030

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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)	3.04	8.76	-32.35	1	2	1	22	224.368	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.04	6.83	-4.64	0	2	0	20	223.36	2	↓ MOL2 SDF SMILES Flexibase

53925188

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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)	2.95	8.86	-33.66	1	2	1	22	224.368	2	↓ MOL2 SDF SMILES Flexibase

53925190

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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)	2.95	8.84	-33.55	1	2	1	22	224.368	2	↓ MOL2 SDF SMILES Flexibase

53925895

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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	5.77	-34.48	2	3	1	42	254.394	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.33	3.68	-6.2	1	3	0	41	253.386	4	↓ MOL2 SDF SMILES Flexibase

53925897

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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	6.04	-35.97	2	3	1	42	254.394	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.33	4.21	-7.87	1	3	0	41	253.386	4	↓ MOL2 SDF SMILES Flexibase

53926402

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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	9.09	-32.77	1	2	1	22	238.395	3	↓ MOL2 SDF SMILES Flexibase

53926405

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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	9.37	-32.58	1	2	1	22	238.395	3	↓ MOL2 SDF SMILES Flexibase

53926762

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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)	1.44	7.25	-37.65	1	3	1	31	240.367	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.44	5.26	-6.42	0	3	0	30	239.359	3	↓ MOL2 SDF SMILES Flexibase

53926764

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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)	1.44	7.27	-37.47	1	3	1	31	240.367	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.44	5.26	-6.72	0	3	0	30	239.359	3	↓ MOL2 SDF SMILES Flexibase

53927118

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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)	2.22	7.25	-36.74	1	3	1	25	253.41	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.22	9.27	-100.18	2	3	2	26	254.418	3	↓ MOL2 SDF SMILES Flexibase

53927120

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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)	2.22	7.24	-36.85	1	3	1	25	253.41	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.22	9.29	-99.84	2	3	2	26	254.418	3	↓ MOL2 SDF SMILES Flexibase

53927325

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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)	3.45	9.52	-34.26	1	2	1	22	238.395	3	↓ MOL2 SDF SMILES Flexibase

53927327

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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)	3.45	9.49	-34.32	1	2	1	22	238.395	3	↓ MOL2 SDF SMILES Flexibase

53927816

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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)	3.28	8.96	-31.46	1	2	1	22	238.395	2	↓ MOL2 SDF SMILES Flexibase

53927817

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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)	3.28	8.95	-32.65	1	2	1	22	238.395	2	↓ MOL2 SDF SMILES Flexibase

53927852

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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)	4.28	10.27	-35.83	1	2	1	22	266.449	3	↓ MOL2 SDF SMILES Flexibase

53927854

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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)	4.28	10.29	-35.66	1	2	1	22	266.449	3	↓ MOL2 SDF SMILES Flexibase

53927913

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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)	4.19	10.28	-35.19	1	2	1	22	252.422	4	↓ MOL2 SDF SMILES Flexibase

53927915

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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)	4.19	10.27	-35.3	1	2	1	22	252.422	4	↓ MOL2 SDF SMILES Flexibase

53928063

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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	8.22	-37.69	1	3	1	31	254.394	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.82	6.22	-6.38	0	3	0	30	253.386	4	↓ MOL2 SDF SMILES Flexibase

53928065

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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	8.24	-37.49	1	3	1	31	254.394	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.82	6.22	-6.67	0	3	0	30	253.386	4	↓ MOL2 SDF SMILES Flexibase

53928920

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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)	2.60	10.21	-96.15	2	3	2	26	268.445	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.60	8.22	-39.24	1	3	1	25	267.437	4	↓ MOL2 SDF SMILES Flexibase

53928922

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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)	2.60	10.2	-96.2	2	3	2	26	268.445	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.60	8.18	-39.34	1	3	1	25	267.437	4	↓ MOL2 SDF SMILES Flexibase

53930157

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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)	2.06	5.31	-31.03	2	3	1	42	240.367	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.06	3.19	-6.03	1	3	0	41	239.359	3	↓ MOL2 SDF SMILES Flexibase

53930159

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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	5.61	-33.57	2	3	1	42	240.367	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.06	3.67	-6.66	1	3	0	41	239.359	3	↓ MOL2 SDF SMILES Flexibase

53930220

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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)	1.56	4.94	-35.2	2	3	1	42	226.34	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.56	3	-7.33	1	3	0	41	225.332	2	↓ MOL2 SDF SMILES Flexibase

53930221

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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)	1.56	4.84	-39.13	2	3	1	42	226.34	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.56	2.81	-6.81	1	3	0	41	225.332	2	↓ MOL2 SDF SMILES Flexibase

53930812

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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)	3.63	9.52	-34.83	1	2	1	22	238.395	3	↓ MOL2 SDF SMILES Flexibase

53930814

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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)	3.63	9.52	-34.96	1	2	1	22	238.395	3	↓ MOL2 SDF SMILES Flexibase

53931036

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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)	3.05	9.02	-35.51	1	3	1	31	268.421	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	6.99	-6.34	0	3	0	30	267.413	5	↓ MOL2 SDF SMILES Flexibase

53931039

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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)	3.05	9	-34.42	1	3	1	31	268.421	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	6.97	-4.84	0	3	0	30	267.413	5	↓ MOL2 SDF SMILES Flexibase

53931228

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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)	2.55	8.23	-35.48	1	3	1	31	254.394	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.55	6.2	-6.48	0	3	0	30	253.386	4	↓ MOL2 SDF SMILES Flexibase

53931231

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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)	2.55	8.2	-34.28	1	3	1	31	254.394	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.55	6.18	-5	0	3	0	30	253.386	4	↓ MOL2 SDF SMILES Flexibase

53931381

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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)	3.28	9.11	-32.88	1	2	1	22	238.395	2	↓ MOL2 SDF SMILES Flexibase

53931383

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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)	3.28	9.05	-32.54	1	2	1	22	238.395	2	↓ MOL2 SDF SMILES Flexibase

62956866

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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)	3.70	9.65	-34.98	1	2	1	22	252.422	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.70	7.63	-4.81	0	2	0	20	251.414	3	↓ MOL2 SDF SMILES Flexibase

62956867

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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)	3.70	9.66	-34.74	1	2	1	22	252.422	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.70	7.63	-4.9	0	2	0	20	251.414	3	↓ MOL2 SDF SMILES Flexibase

62956899

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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)	4.03	10.11	-35.51	1	2	1	22	266.449	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.03	8.13	-4.7	0	2	0	20	265.441	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 115032
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 = 115032 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=115032&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": "115032"        

    });
</script>

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