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54743943

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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)	0.37	2.86	-13.8	0	5	0	53	202.645	3	↓ MOL2 SDF SMILES Flexibase

54743944

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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)	0.37	3.2	-10.96	0	5	0	53	202.645	3	↓ MOL2 SDF SMILES Flexibase

54744009

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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)	0.74	3.51	-12.25	0	5	0	53	216.672	3	↓ MOL2 SDF SMILES Flexibase

54744010

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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)	0.74	3.68	-13.01	0	5	0	53	216.672	3	↓ MOL2 SDF SMILES Flexibase

54744011

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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)	0.74	3.68	-13.28	0	5	0	53	216.672	3	↓ MOL2 SDF SMILES Flexibase

54744012

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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)	0.74	3.52	-11.1	0	5	0	53	216.672	3	↓ MOL2 SDF SMILES Flexibase

54745250

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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)	0.48	3.89	-57.53	2	6	1	69	240.331	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.48	2.54	-11.44	1	6	0	65	239.323	6	↓ MOL2 SDF SMILES Flexibase

54745251

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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)	0.48	4.03	-48.76	2	6	1	69	240.331	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.48	2.67	-8.39	1	6	0	65	239.323	6	↓ MOL2 SDF SMILES Flexibase

54745252

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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)	-0.66	1.58	-58.18	2	7	1	79	242.303	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.66	0.25	-13.62	1	7	0	74	241.295	7	↓ MOL2 SDF SMILES Flexibase

54745253

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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)	-0.66	1.72	-49.22	2	7	1	79	242.303	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.66	0.38	-10.44	1	7	0	74	241.295	7	↓ MOL2 SDF SMILES Flexibase

54745254

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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)	-1.02	-0.27	-63.38	3	6	1	80	184.223	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.02	-0.66	-14.79	2	6	0	79	183.215	3	↓ MOL2 SDF SMILES Flexibase

54745255

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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)	-1.02	-0.33	-64.21	3	6	1	80	184.223	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.02	-0.7	-15.05	2	6	0	79	183.215	3	↓ MOL2 SDF SMILES Flexibase

54745256

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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)	-0.64	1.59	-57.3	2	6	1	69	198.25	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.64	0.16	-11.7	1	6	0	65	197.242	4	↓ MOL2 SDF SMILES Flexibase

54745257

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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)	-0.64	1.72	-49.22	2	6	1	69	198.25	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.64	0.29	-8.86	1	6	0	65	197.242	4	↓ MOL2 SDF SMILES Flexibase

54745258

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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)	-0.27	2.45	-56.33	2	6	1	69	212.277	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.27	1.09	-11.56	1	6	0	65	211.269	5	↓ MOL2 SDF SMILES Flexibase

54745259

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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)	-0.27	2.58	-47.92	2	6	1	69	212.277	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.27	1.22	-8.62	1	6	0	65	211.269	5	↓ MOL2 SDF SMILES Flexibase

54745260

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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)	0.24	3.2	-57.27	2	6	1	69	226.304	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.24	1.86	-11.4	1	6	0	65	225.296	6	↓ MOL2 SDF SMILES Flexibase

54745261

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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)	0.24	3.33	-48.75	2	6	1	69	226.304	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.24	1.99	-8.5	1	6	0	65	225.296	6	↓ MOL2 SDF SMILES Flexibase

54745262

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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)	0.03	2.98	-53.38	2	6	1	69	226.304	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.03	1.76	-11.19	1	6	0	65	225.296	5	↓ MOL2 SDF SMILES Flexibase

54745263

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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)	0.03	3.1	-45.44	2	6	1	69	226.304	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.03	1.9	-8.42	1	6	0	65	225.296	5	↓ MOL2 SDF SMILES Flexibase

54745266

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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)	0.54	3.41	-51.37	2	6	1	69	240.331	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.54	2.18	-11.13	1	6	0	65	239.323	5	↓ MOL2 SDF SMILES Flexibase

54745267

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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)	0.54	3.53	-43.52	2	6	1	69	240.331	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.54	2.3	-8.41	1	6	0	65	239.323	5	↓ MOL2 SDF SMILES Flexibase

54746107

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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)	0.84	4.44	-50.17	2	6	1	69	254.358	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.84	3.25	-11.89	1	6	0	65	253.35	6	↓ MOL2 SDF SMILES Flexibase

54746109

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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)	0.84	4.62	-56.26	2	6	1	69	254.358	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.84	3.41	-13.17	1	6	0	65	253.35	6	↓ MOL2 SDF SMILES Flexibase

54746110

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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)	0.84	4.63	-56.69	2	6	1	69	254.358	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.84	3.42	-13.3	1	6	0	65	253.35	6	↓ MOL2 SDF SMILES Flexibase

54746111

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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)	0.84	4.46	-52.18	2	6	1	69	254.358	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.84	3.26	-11.67	1	6	0	65	253.35	6	↓ MOL2 SDF SMILES Flexibase

54746113

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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)	-0.30	2.14	-52.04	2	7	1	79	256.33	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.30	0.73	-15.03	1	7	0	74	255.322	7	↓ MOL2 SDF SMILES Flexibase

54746115

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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)	-0.30	2.31	-57.46	2	7	1	79	256.33	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.30	0.9	-16.19	1	7	0	74	255.322	7	↓ MOL2 SDF SMILES Flexibase

54746116

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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)	-0.30	2.32	-58.04	2	7	1	79	256.33	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.30	0.91	-16.43	1	7	0	74	255.322	7	↓ MOL2 SDF SMILES Flexibase

54746118

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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)	-0.30	2.15	-53.34	2	7	1	79	256.33	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.30	0.74	-14.63	1	7	0	74	255.322	7	↓ MOL2 SDF SMILES Flexibase

54746119

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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)	-0.66	0.28	-57.01	3	6	1	80	198.25	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.66	-0.1	-11.73	2	6	0	79	197.242	3	↓ MOL2 SDF SMILES Flexibase

54746121

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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)	-0.66	0.44	-63.07	3	6	1	80	198.25	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.66	0.06	-12.52	2	6	0	79	197.242	3	↓ MOL2 SDF SMILES Flexibase

54746122

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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)	-0.66	0.45	-63.61	3	6	1	80	198.25	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.66	0.07	-12.61	2	6	0	79	197.242	3	↓ MOL2 SDF SMILES Flexibase

54746123

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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)	-0.66	0.28	-59.21	3	6	1	80	198.25	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.66	-0.1	-10.98	2	6	0	79	197.242	3	↓ MOL2 SDF SMILES Flexibase

54746124

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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)	-0.28	2.15	-51.05	2	6	1	69	212.277	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.28	0.72	-12.24	1	6	0	65	211.269	4	↓ MOL2 SDF SMILES Flexibase

54746126

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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)	-0.28	2.32	-56.54	2	6	1	69	212.277	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.28	0.89	-13.5	1	6	0	65	211.269	4	↓ MOL2 SDF SMILES Flexibase

54746128

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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)	-0.28	2.33	-57.13	2	6	1	69	212.277	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.28	0.9	-13.65	1	6	0	65	211.269	4	↓ MOL2 SDF SMILES Flexibase

54746130

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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)	-0.28	2.16	-52.86	2	6	1	69	212.277	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.28	0.73	-12.14	1	6	0	65	211.269	4	↓ MOL2 SDF SMILES Flexibase

54746131

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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)	0.10	3.01	-50.11	2	6	1	69	226.304	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.10	1.65	-10.77	1	6	0	65	225.296	5	↓ MOL2 SDF SMILES Flexibase

54746132

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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)	0.10	3.18	-55.7	2	6	1	69	226.304	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.10	1.82	-11.49	1	6	0	65	225.296	5	↓ MOL2 SDF SMILES Flexibase

54746134

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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)	0.10	3.19	-56.15	2	6	1	69	226.304	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.10	1.83	-11.72	1	6	0	65	225.296	5	↓ MOL2 SDF SMILES Flexibase

54746136

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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)	0.10	3.02	-51.71	2	6	1	69	226.304	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.10	1.66	-10.06	1	6	0	65	225.296	5	↓ MOL2 SDF SMILES Flexibase

54746138

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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)	0.60	3.76	-50.81	2	6	1	69	240.331	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.60	2.42	-10.64	1	6	0	65	239.323	6	↓ MOL2 SDF SMILES Flexibase

54746140

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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)	0.60	3.93	-56.6	2	6	1	69	240.331	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.60	2.58	-11.37	1	6	0	65	239.323	6	↓ MOL2 SDF SMILES Flexibase

54746142

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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)	0.60	3.94	-57.04	2	6	1	69	240.331	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.60	2.59	-11.55	1	6	0	65	239.323	6	↓ MOL2 SDF SMILES Flexibase

54746143

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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)	0.60	3.77	-52.52	2	6	1	69	240.331	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.60	2.42	-9.93	1	6	0	65	239.323	6	↓ MOL2 SDF SMILES Flexibase

54746145

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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	3.54	-47.13	2	6	1	69	240.331	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.39	2.35	-11.95	1	6	0	65	239.323	5	↓ MOL2 SDF SMILES Flexibase

54746147

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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	3.71	-52.64	2	6	1	69	240.331	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.39	2.51	-13.1	1	6	0	65	239.323	5	↓ MOL2 SDF SMILES Flexibase

54746148

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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	3.72	-53.05	2	6	1	69	240.331	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.39	2.52	-13.3	1	6	0	65	239.323	5	↓ MOL2 SDF SMILES Flexibase

54746150

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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	3.55	-48.84	2	6	1	69	240.331	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.39	2.36	-11.73	1	6	0	65	239.323	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 100258
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 = 100258 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=100258&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": "100258"        

    });
</script>

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