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68898326

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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	3.95	-34.61	2	4	1	54	197.258	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.03	3.25	-7.85	1	4	0	49	196.25	4	↓ MOL2 SDF SMILES Flexibase

68898335

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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	4.09	-34.01	2	4	1	54	197.258	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.03	3.19	-7.65	1	4	0	49	196.25	4	↓ MOL2 SDF SMILES Flexibase

68898343

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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)	0.41	4.79	-33.26	2	4	1	54	211.285	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.41	4.19	-7.65	1	4	0	49	210.277	5	↓ MOL2 SDF SMILES Flexibase

68898347

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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)	0.41	4.9	-32.34	2	4	1	54	211.285	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.41	4.1	-7.36	1	4	0	49	210.277	5	↓ MOL2 SDF SMILES Flexibase

68898368

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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)	0.91	5.65	-33.44	2	4	1	54	225.312	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.91	4.94	-7.59	1	4	0	49	224.304	6	↓ MOL2 SDF SMILES Flexibase

68898378

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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)	0.91	5.87	-33.17	2	4	1	54	225.312	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.91	4.86	-7.23	1	4	0	49	224.304	6	↓ MOL2 SDF SMILES Flexibase

68899870

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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)	0.50	4.54	-34.07	2	4	1	54	211.285	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.50	3.76	-6.9	1	4	0	49	210.277	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.50	3.55	-6.92	1	4	0	49	210.277	4	↓ MOL2 SDF SMILES Flexibase

68899882

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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)	0.50	4.68	-33.04	2	4	1	54	211.285	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.50	3.45	-7.85	1	4	0	49	210.277	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.50	3.45	-7.87	1	4	0	49	210.277	4	↓ MOL2 SDF SMILES Flexibase

68899906

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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	5.39	-32.3	2	4	1	54	225.312	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.88	4.79	-6.85	1	4	0	49	224.304	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.88	4.72	-6.94	1	4	0	49	224.304	5	↓ MOL2 SDF SMILES Flexibase

68899913

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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	5.49	-31.77	2	4	1	54	225.312	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.88	4.71	-6.61	1	4	0	49	224.304	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.88	4.7	-6.67	1	4	0	49	224.304	5	↓ MOL2 SDF SMILES Flexibase

68904525

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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)	-0.12	2.6	-11.81	1	5	0	73	221.26	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.12	3.7	-41.08	2	5	1	78	222.268	4	↓ MOL2 SDF SMILES Flexibase

68904531

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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)	-0.12	2.11	-10.85	1	5	0	73	221.26	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.12	3.62	-37.74	2	5	1	78	222.268	4	↓ MOL2 SDF SMILES Flexibase

68904536

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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)	-0.49	2.34	-11.42	2	5	0	87	207.233	3	↓ MOL2 SDF SMILES Flexibase

68904542

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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)	-0.49	1.91	-11.93	2	5	0	87	207.233	3	↓ MOL2 SDF SMILES Flexibase

69078135

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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)	1.38	6.24	-32.36	2	4	1	54	239.339	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.38	4.84	-6.25	1	4	0	49	238.331	6	↓ MOL2 SDF SMILES Flexibase

69078136

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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)	1.38	6.47	-32.59	2	4	1	54	239.339	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.38	5.47	-6.6	1	4	0	49	238.331	6	↓ MOL2 SDF SMILES Flexibase

69084654

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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)	0.56	4.3	-10.66	1	5	0	73	249.314	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.56	4.86	-39.74	2	5	1	78	250.322	5	↓ MOL2 SDF SMILES Flexibase

69084656

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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)	0.56	3.86	-8.48	1	5	0	73	249.314	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.56	4.87	-38.92	2	5	1	78	250.322	5	↓ MOL2 SDF SMILES Flexibase

69084690

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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)	0.76	4.22	-11.3	1	5	0	73	249.314	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.76	5.33	-41.14	2	5	1	78	250.322	6	↓ MOL2 SDF SMILES Flexibase

69084695

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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)	0.76	3.98	-9.5	1	5	0	73	249.314	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.76	5.38	-40.06	2	5	1	78	250.322	6	↓ MOL2 SDF SMILES Flexibase

69084698

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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)	0.26	3.46	-11.34	1	5	0	73	235.287	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.26	4.47	-38.7	2	5	1	78	236.295	5	↓ MOL2 SDF SMILES Flexibase

69084699

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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)	0.26	3.23	-9.54	1	5	0	73	235.287	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.26	4.42	-35.65	2	5	1	78	236.295	5	↓ MOL2 SDF SMILES Flexibase

69193374

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Popular Name: ethyl ethyl

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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)	0.34	4.65	-10.79	1	6	0	76	268.313	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.34	5.79	-35.68	2	6	1	80	269.321	7	↓ MOL2 SDF SMILES Flexibase

69193378

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Popular Name: ethyl ethyl

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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)	0.34	4.1	-10.11	1	6	0	76	268.313	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.34	5.3	-35	2	6	1	80	269.321	7	↓ MOL2 SDF SMILES Flexibase

69193381

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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)	0.64	6.22	-33.92	2	6	1	80	283.348	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.64	4.14	-11.13	1	6	0	76	282.34	7	↓ MOL2 SDF SMILES Flexibase

69193384

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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)	0.64	5.51	-32.83	2	6	1	80	283.348	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.64	5.16	-9.44	1	6	0	76	282.34	7	↓ MOL2 SDF SMILES Flexibase

69193389

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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)	-0.41	2.91	-10.28	2	6	0	90	240.259	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.41	3.22	-39.84	3	6	1	91	241.267	5	↓ MOL2 SDF SMILES Flexibase

69193393

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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)	-0.41	2.5	-10.75	2	6	0	90	240.259	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.41	2.81	-39.4	3	6	1	91	241.267	5	↓ MOL2 SDF SMILES Flexibase

69193397

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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)	-2.63	4.13	-32.47	2	6	0	94	240.259	5	↓ MOL2 SDF SMILES Flexibase

69193400

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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)	-2.63	4.34	-37.3	2	6	0	94	240.259	5	↓ MOL2 SDF SMILES Flexibase

69193402

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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)	-0.29	2.67	-40	4	6	1	97	268.337	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.29	1.05	-11.1	3	6	0	93	267.329	7	↓ MOL2 SDF SMILES Flexibase

69193406

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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)	-0.29	2.57	-40.09	4	6	1	97	268.337	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.29	1.67	-12.17	3	6	0	93	267.329	7	↓ MOL2 SDF SMILES Flexibase

69193409

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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)	0.34	3.97	-10.5	1	6	0	76	268.313	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.34	5.04	-33.43	2	6	1	80	269.321	7	↓ MOL2 SDF SMILES Flexibase

69193412

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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)	0.34	4.74	-10.24	1	6	0	76	268.313	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.34	5.3	-35.57	2	6	1	80	269.321	7	↓ MOL2 SDF SMILES Flexibase

69193414

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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)	-2.26	4.93	-31.21	2	6	0	94	254.286	6	↓ MOL2 SDF SMILES Flexibase

69193416

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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)	-2.26	5.74	-35.46	2	6	0	94	254.286	6	↓ MOL2 SDF SMILES Flexibase

69193420

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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)	-0.79	1.34	-38.28	4	6	1	97	254.31	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.79	0.31	-11.31	3	6	0	93	253.302	6	↓ MOL2 SDF SMILES Flexibase

69193422

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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)	-0.79	1.89	-39.48	4	6	1	97	254.31	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.79	0.91	-12.34	3	6	0	93	253.302	6	↓ MOL2 SDF SMILES Flexibase

69193444

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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)	0.84	4.69	-9.51	1	6	0	76	282.34	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.84	6.07	-35.89	2	6	1	80	283.348	8	↓ MOL2 SDF SMILES Flexibase

69193446

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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)	0.84	5.04	-11.07	1	6	0	76	282.34	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.84	6.13	-35.93	2	6	1	80	283.348	8	↓ MOL2 SDF SMILES Flexibase

69193450

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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)	-1.17	1.08	-12.6	3	6	0	93	239.275	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.17	2.08	-41.95	4	6	1	97	240.283	5	↓ MOL2 SDF SMILES Flexibase

69193454

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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)	-1.17	-0.08	-12.97	3	6	0	93	239.275	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.17	1.03	-42.22	4	6	1	97	240.283	5	↓ MOL2 SDF SMILES Flexibase

69193457

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Popular Name: ethyl ethyl

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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	5.91	-10.18	1	6	0	76	296.367	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.01	6.45	-32.42	2	6	1	80	297.375	8	↓ MOL2 SDF SMILES Flexibase

69193462

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Popular Name: ethyl ethyl

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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	5.03	-10.41	1	6	0	76	296.367	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.01	7.05	-33.68	2	6	1	80	297.375	8	↓ MOL2 SDF SMILES Flexibase

69193465

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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)	-1.96	6.35	-35.76	2	6	0	94	268.313	6	↓ MOL2 SDF SMILES Flexibase

69193468

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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)	-1.96	5.92	-35.15	2	6	0	94	268.313	6	↓ MOL2 SDF SMILES Flexibase

69193470

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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)	-0.50	1.24	-40.28	4	6	1	97	268.337	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.50	1.47	-9.96	3	6	0	93	267.329	6	↓ MOL2 SDF SMILES Flexibase

69193472

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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)	-0.50	2.43	-30.69	4	6	1	97	268.337	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.50	2.01	-11.83	3	6	0	93	267.329	6	↓ MOL2 SDF SMILES Flexibase

69193476

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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)	-0.04	3.1	-10.73	1	6	0	76	254.286	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.04	4.37	-35.64	2	6	1	80	255.294	6	↓ MOL2 SDF SMILES Flexibase

69193478

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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)	-0.04	3.93	-10.6	1	6	0	76	254.286	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.04	4.88	-36.24	2	6	1	80	255.294	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 245875
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 = 245875 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=245875&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": "245875"        

    });
</script>

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