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ZINC Item

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36876343

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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)	2.41	7.23	-46.41	3	3	1	45	296.316	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.41	7.67	-109.97	4	3	2	47	297.324	3	↓ MOL2 SDF SMILES Flexibase

36876344

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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)	2.41	7.23	-46.36	3	3	1	45	296.316	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.41	7.67	-109.92	4	3	2	47	297.324	3	↓ MOL2 SDF SMILES Flexibase

36876353

Analogs

27109446

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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)	3.02	8.15	-43.85	3	3	1	45	270.4	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.02	8.59	-102.27	4	3	2	47	271.408	3	↓ MOL2 SDF SMILES Flexibase

36876354

Analogs

27109446

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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)	3.02	8.15	-43.82	3	3	1	45	270.4	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.02	8.59	-102.29	4	3	2	47	271.408	3	↓ MOL2 SDF SMILES Flexibase

36876355

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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)	2.34	7.45	-44.19	3	3	1	45	256.373	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.34	7.89	-102.33	4	3	2	47	257.381	2	↓ MOL2 SDF SMILES Flexibase

36876356

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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)	2.34	7.45	-44.17	3	3	1	45	256.373	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.34	7.89	-102.29	4	3	2	47	257.381	2	↓ MOL2 SDF SMILES Flexibase

36876361

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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)	2.80	7.2	-45.33	3	3	1	45	297.209	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.80	7.64	-110.03	4	3	2	47	298.217	2	↓ MOL2 SDF SMILES Flexibase

36876362

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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)	2.80	7.2	-45.28	3	3	1	45	297.209	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.80	7.64	-110.02	4	3	2	47	298.217	2	↓ MOL2 SDF SMILES Flexibase

36876363

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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)	2.13	5.81	-46.61	3	4	1	55	294.325	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.13	6.25	-106.88	4	4	2	56	295.333	4	↓ MOL2 SDF SMILES Flexibase

36876364

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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)	2.13	5.81	-46.61	3	4	1	55	294.325	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.13	6.25	-106.85	4	4	2	56	295.333	4	↓ MOL2 SDF SMILES Flexibase

36876365

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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)	2.10	5.82	-47.91	3	4	1	55	294.325	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.10	6.26	-107.67	4	4	2	56	295.333	4	↓ MOL2 SDF SMILES Flexibase

36876366

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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)	2.10	5.82	-47.86	3	4	1	55	294.325	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.10	6.26	-107.68	4	4	2	56	295.333	4	↓ MOL2 SDF SMILES Flexibase

36876367

Analogs

20271294
20271296
23581080

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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)	1.66	5.6	-47.01	3	4	1	55	276.335	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.66	6.04	-110.13	4	4	2	56	277.343	3	↓ MOL2 SDF SMILES Flexibase

36876368

Analogs

20271294
20271296
23581080

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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)	1.66	5.6	-47.07	3	4	1	55	276.335	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.66	6.04	-110.14	4	4	2	56	277.343	3	↓ MOL2 SDF SMILES Flexibase

36876371

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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)	1.42	7.16	-43.29	3	6	1	91	273.316	3	↓ MOL2 SDF SMILES Flexibase

36876372

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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)	1.42	7.17	-46.07	3	6	1	91	273.316	3	↓ MOL2 SDF SMILES Flexibase

36876373

Analogs

27109446

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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)	2.43	7.67	-44.04	3	3	1	45	256.373	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.43	8.11	-102.19	4	3	2	47	257.381	3	↓ MOL2 SDF SMILES Flexibase

36876374

Analogs

27109446

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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)	2.43	7.67	-43.95	3	3	1	45	256.373	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.43	8.11	-102.19	4	3	2	47	257.381	3	↓ MOL2 SDF SMILES Flexibase

36876379

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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)	1.47	6.94	-51.36	3	6	1	91	273.316	3	↓ MOL2 SDF SMILES Flexibase

36876380

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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)	1.47	6.94	-51.34	3	6	1	91	273.316	3	↓ MOL2 SDF SMILES Flexibase

36876381

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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)	2.19	6.75	-45.17	3	3	1	45	262.764	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.19	7.19	-106.85	4	3	2	47	263.772	2	↓ MOL2 SDF SMILES Flexibase

36876382

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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)	2.19	6.75	-45.18	3	3	1	45	262.764	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.19	7.19	-106.81	4	3	2	47	263.772	2	↓ MOL2 SDF SMILES Flexibase

36876383

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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)	1.74	6.27	-44.22	3	3	1	45	264.299	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.74	6.73	-97.19	4	3	2	47	265.307	2	↓ MOL2 SDF SMILES Flexibase

36876384

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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)	1.74	6.27	-44.09	3	3	1	45	264.299	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.74	6.73	-97.25	4	3	2	47	265.307	2	↓ MOL2 SDF SMILES Flexibase

36876385

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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)	2.36	7.37	-41.39	3	3	1	45	296.316	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.36	7.82	-100.24	4	3	2	47	297.324	3	↓ MOL2 SDF SMILES Flexibase

36876386

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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)	2.36	7.37	-42.95	3	3	1	45	296.316	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.36	7.82	-99.02	4	3	2	47	297.324	3	↓ MOL2 SDF SMILES Flexibase

36876389

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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)	1.63	6.2	-45.52	3	3	1	45	246.309	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.63	6.64	-100.48	4	3	2	47	247.317	2	↓ MOL2 SDF SMILES Flexibase

36876390

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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)	1.63	6.2	-46.8	3	3	1	45	246.309	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.63	6.64	-99.7	4	3	2	47	247.317	2	↓ MOL2 SDF SMILES Flexibase

36876393

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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)	1.91	6.57	-43.39	3	3	1	45	242.346	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.91	7.02	-102.07	4	3	2	47	243.354	2	↓ MOL2 SDF SMILES Flexibase

36876394

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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)	1.91	6.57	-43.81	3	3	1	45	242.346	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.91	7.02	-102.08	4	3	2	47	243.354	2	↓ MOL2 SDF SMILES Flexibase

36876395

Analogs

36874214
8536524

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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)	1.77	6.35	-46.87	3	3	1	45	264.299	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.77	6.79	-112.39	4	3	2	47	265.307	2	↓ MOL2 SDF SMILES Flexibase

36876396

Analogs

36874214
8536524

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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)	1.77	6.35	-46.85	3	3	1	45	264.299	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.77	6.79	-112.4	4	3	2	47	265.307	2	↓ MOL2 SDF SMILES Flexibase

36876397

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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)	1.77	6.4	-43.82	3	3	1	45	264.299	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.77	6.86	-104.43	4	3	2	47	265.307	2	↓ MOL2 SDF SMILES Flexibase

36876398

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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)	1.77	6.4	-42.93	3	3	1	45	264.299	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.77	6.86	-105.24	4	3	2	47	265.307	2	↓ MOL2 SDF SMILES Flexibase

36876399

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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)	1.95	6.28	-44.66	3	4	1	55	272.372	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.95	6.72	-99.2	4	4	2	56	273.38	3	↓ MOL2 SDF SMILES Flexibase

36876400

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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)	1.95	6.28	-45.52	3	4	1	55	272.372	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.95	6.72	-98.68	4	4	2	56	273.38	3	↓ MOL2 SDF SMILES Flexibase

36876401

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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)	2.45	7.25	-45.18	3	4	1	55	286.399	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.45	7.69	-105.02	4	4	2	56	287.407	5	↓ MOL2 SDF SMILES Flexibase

36876402

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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)	2.45	7.25	-45.2	3	4	1	55	286.399	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.45	7.69	-105.01	4	4	2	56	287.407	5	↓ MOL2 SDF SMILES Flexibase

36876403

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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)	2.80	7.37	-42.94	3	3	1	45	297.209	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.80	7.82	-103.66	4	3	2	47	298.217	2	↓ MOL2 SDF SMILES Flexibase

36876404

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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)	2.80	7.37	-42.19	3	3	1	45	297.209	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.80	7.82	-104.35	4	3	2	47	298.217	2	↓ MOL2 SDF SMILES Flexibase

36876405

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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)	1.85	7.55	-52.47	3	6	1	91	287.343	3	↓ MOL2 SDF SMILES Flexibase

36876406

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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)	1.85	7.55	-52.44	3	6	1	91	287.343	3	↓ MOL2 SDF SMILES Flexibase

36876413

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27109446

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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	8.55	-43.82	3	3	1	45	284.427	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.22	8.99	-102.32	4	3	2	47	285.435	3	↓ MOL2 SDF SMILES Flexibase

36876414

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27109446

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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	8.55	-43.78	3	3	1	45	284.427	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.22	8.99	-102.35	4	3	2	47	285.435	3	↓ MOL2 SDF SMILES Flexibase

36876415

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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)	1.55	4.9	-45.08	3	5	1	64	288.371	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.55	5.35	-99.71	4	5	2	65	289.379	4	↓ MOL2 SDF SMILES Flexibase

36876416

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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)	1.55	4.9	-45.47	3	5	1	64	288.371	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.55	5.35	-99.53	4	5	2	65	289.379	4	↓ MOL2 SDF SMILES Flexibase

36876419

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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)	2.71	8.08	-43.96	3	3	1	45	270.4	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.71	8.52	-102.65	4	3	2	47	271.408	2	↓ MOL2 SDF SMILES Flexibase

36876420

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.71	8.08	-43.31	3	3	1	45	270.4	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.71	8.52	-102.73	4	3	2	47	271.408	2	↓ MOL2 SDF SMILES Flexibase

36876421

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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)	2.81	8.91	-43.7	3	3	1	45	284.427	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.81	9.36	-102.16	4	3	2	47	285.435	4	↓ MOL2 SDF SMILES Flexibase

36876422

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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)	2.81	8.91	-43.71	3	3	1	45	284.427	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.81	9.36	-102.22	4	3	2	47	285.435	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 121031
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 = 121031 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=121031&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": "121031"        

    });
</script>

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