ZINC 12

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.39	2.6	-49	5	4	1	71	217.296	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.39	3.06	-92.64	6	4	2	73	218.304	1	↓ MOL2 SDF SMILES Flexibase

36108833

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39261922
39261924

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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)	1.37	7.34	-16.13	0	4	0	38	257.337	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.37	7.93	-35.4	1	4	1	39	258.345	1	↓ MOL2 SDF SMILES Flexibase

53645610

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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)	2.75	6.02	-14.53	1	5	0	66	321.446	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.75	6.51	-37.13	2	5	1	67	322.454	5	↓ MOL2 SDF SMILES Flexibase

13681597

Analogs

8992831

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.61	8.5	-12.1	2	7	0	87	372.469	6	↓ MOL2 SDF SMILES Flexibase

62842276

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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)	1.97	5.01	-46.28	3	3	1	45	216.308	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.97	5.37	-91.39	4	3	2	47	217.316	1	↓ MOL2 SDF SMILES Flexibase

62842279

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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)	2.62	5.52	-47.05	3	3	1	45	250.753	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.62	5.84	-95.93	4	3	2	47	251.761	1	↓ MOL2 SDF SMILES Flexibase

62842283

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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)	2.04	6.25	-48.25	2	3	1	34	230.335	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.04	6.64	-91.58	3	3	2	36	231.343	1	↓ MOL2 SDF SMILES Flexibase

62842285

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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)	2.41	6.99	-48.82	2	3	1	34	244.362	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.41	7.39	-90.65	3	3	2	36	245.37	2	↓ MOL2 SDF SMILES Flexibase

62842288

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34962093

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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)	2.91	7.75	-48.7	2	3	1	34	258.389	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.91	8.13	-91.16	3	3	2	36	259.397	3	↓ MOL2 SDF SMILES Flexibase

62842289

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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	7.44	-48.27	2	3	1	34	258.389	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.77	7.83	-90.62	3	3	2	36	259.397	2	↓ MOL2 SDF SMILES Flexibase

62842293

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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)	3.22	7.32	-50.33	2	3	1	34	272.416	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.22	7.83	-91.3	3	3	2	36	273.424	2	↓ MOL2 SDF SMILES Flexibase

62842295

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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)	2.39	5.68	-46.15	3	3	1	45	230.335	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.39	5.99	-91.86	4	3	2	47	231.343	1	↓ MOL2 SDF SMILES Flexibase

62842296

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11567870

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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)	2.20	5.09	-49.96	3	3	1	45	252.288	1	↓ MOL2 SDF SMILES Flexibase

62842297

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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)	2.46	6.92	-48.34	2	3	1	34	244.362	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	7.29	-91.04	3	3	2	36	245.37	1	↓ MOL2 SDF SMILES Flexibase

62842298

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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)	2.84	7.67	-48.86	2	3	1	34	258.389	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.84	8.06	-90.79	3	3	2	36	259.397	2	↓ MOL2 SDF SMILES Flexibase

62842299

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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)	3.34	8.42	-48.83	2	3	1	34	272.416	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.34	8.81	-91.31	3	3	2	36	273.424	3	↓ MOL2 SDF SMILES Flexibase

62842300

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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)	3.20	8.11	-48.33	2	3	1	34	272.416	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.20	8.49	-90.7	3	3	2	36	273.424	2	↓ MOL2 SDF SMILES Flexibase

62842302

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11567870

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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)	2.11	5.09	-46.82	3	3	1	45	234.298	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.11	5.39	-96.62	4	3	2	47	235.306	1	↓ MOL2 SDF SMILES Flexibase

62842303

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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)	2.17	6.33	-50.39	2	3	1	34	248.325	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.17	6.71	-96.35	3	3	2	36	249.333	1	↓ MOL2 SDF SMILES Flexibase

62842304

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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	7.07	-50.27	2	3	1	34	262.352	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.55	7.46	-94.64	3	3	2	36	263.36	2	↓ MOL2 SDF SMILES Flexibase

62842305

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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)	3.05	7.82	-50.06	2	3	1	34	276.379	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.05	8.21	-95.24	3	3	2	36	277.387	3	↓ MOL2 SDF SMILES Flexibase

62842306

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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)	2.91	7.51	-49.62	2	3	1	34	276.379	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.91	7.89	-94.36	3	3	2	36	277.387	2	↓ MOL2 SDF SMILES Flexibase

62842308

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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)	2.69	6.77	-49.46	2	3	1	34	264.78	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.69	7.15	-95.97	3	3	2	36	265.788	1	↓ MOL2 SDF SMILES Flexibase

62842309

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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)	3.06	7.51	-49.44	2	3	1	34	278.807	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.06	7.9	-94.35	3	3	2	36	279.815	2	↓ MOL2 SDF SMILES Flexibase

62842310

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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)	3.57	8.26	-49.27	2	3	1	34	292.834	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.57	8.65	-94.9	3	3	2	36	293.842	3	↓ MOL2 SDF SMILES Flexibase

62842311

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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)	3.43	7.95	-48.85	2	3	1	34	292.834	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.43	8.33	-94.09	3	3	2	36	293.842	2	↓ MOL2 SDF SMILES Flexibase

62842313

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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)	2.75	5.64	-47.02	3	3	1	45	295.204	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.75	5.94	-96.14	4	3	2	47	296.212	1	↓ MOL2 SDF SMILES Flexibase

62842314

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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)	2.82	6.87	-49.38	2	3	1	34	309.231	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.82	7.25	-96.32	3	3	2	36	310.239	1	↓ MOL2 SDF SMILES Flexibase

62842315

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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)	3.20	7.61	-49.34	2	3	1	34	323.258	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.20	8.01	-94.75	3	3	2	36	324.266	2	↓ MOL2 SDF SMILES Flexibase

62842316

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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)	3.70	8.37	-49.22	2	3	1	34	337.285	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.70	8.75	-95.18	3	3	2	36	338.293	3	↓ MOL2 SDF SMILES Flexibase

62842317

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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)	3.56	8.05	-48.77	2	3	1	34	337.285	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.56	8.44	-94.39	3	3	2	36	338.293	2	↓ MOL2 SDF SMILES Flexibase

62842319

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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)	2.08	5.07	-48.74	3	3	1	45	234.298	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.08	5.39	-93.65	4	3	2	47	235.306	1	↓ MOL2 SDF SMILES Flexibase

62842320

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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)	2.15	6.32	-51.49	2	3	1	34	248.325	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.15	6.7	-94.33	3	3	2	36	249.333	1	↓ MOL2 SDF SMILES Flexibase

62842321

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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)	2.53	7.06	-51.33	2	3	1	34	262.352	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.53	7.45	-91.51	3	3	2	36	263.36	2	↓ MOL2 SDF SMILES Flexibase

62842322

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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)	3.03	7.81	-51.11	2	3	1	34	276.379	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.03	8.2	-91.99	3	3	2	36	277.387	3	↓ MOL2 SDF SMILES Flexibase

62842323

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.89	7.5	-50.6	2	3	1	34	276.379	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.89	7.88	-91.03	3	3	2	36	277.387	2	↓ MOL2 SDF SMILES Flexibase

62842325

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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)	2.66	6.59	-47.78	2	3	1	34	264.78	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.66	6.98	-92.73	3	3	2	36	265.788	1	↓ MOL2 SDF SMILES Flexibase

62842326

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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)	2.60	5.52	-47.2	3	3	1	45	250.753	1	↓ MOL2 SDF SMILES Flexibase

62842327

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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)	3.04	7.27	-48.21	2	3	1	34	278.807	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.04	7.66	-93.54	3	3	2	36	279.815	2	↓ MOL2 SDF SMILES Flexibase

62842328

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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)	3.54	8.01	-48.38	2	3	1	34	292.834	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.54	8.41	-94.27	3	3	2	36	293.842	3	↓ MOL2 SDF SMILES Flexibase

62842329

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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)	3.40	7.55	-47.33	2	3	1	34	292.834	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.40	7.93	-93.25	3	3	2	36	293.842	2	↓ MOL2 SDF SMILES Flexibase

62842331

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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)	1.40	3.63	-49.11	3	4	1	55	260.361	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.40	4.05	-91.24	4	4	2	56	261.369	3	↓ MOL2 SDF SMILES Flexibase

62842334

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11567879

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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)	1.59	4.21	-50.23	3	5	1	64	276.36	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.59	4.54	-98.46	4	5	2	65	277.368	3	↓ MOL2 SDF SMILES Flexibase

62842340

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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)	2.37	5.64	-46.08	3	3	1	45	230.335	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.37	5.96	-91.41	4	3	2	47	231.343	1	↓ MOL2 SDF SMILES Flexibase

62842343

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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)	0.81	2.55	-55.45	3	5	1	79	294.4	2	↓ MOL2 SDF SMILES Flexibase

62842344

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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	6.24	-46.29	3	3	1	45	244.362	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.77	6.58	-91.78	4	3	2	47	245.37	1	↓ MOL2 SDF SMILES Flexibase

62842345

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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)	2.17	6.32	-49.12	2	3	1	34	248.325	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.17	6.7	-95.9	3	3	2	36	249.333	1	↓ MOL2 SDF SMILES Flexibase

62842347

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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	7.06	-49.3	2	3	1	34	262.352	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.55	7.49	-95.98	3	3	2	36	263.36	2	↓ MOL2 SDF SMILES Flexibase

62842349

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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	7.82	-49.31	2	3	1	34	276.379	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.05	8.2	-96.22	3	3	2	36	277.387	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 6893
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 = 6893 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=6893&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": "6893"        

    });
</script>

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