ZINC 12

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20122007

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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)	3.55	9.32	-46.33	2	2	1	26	288.798	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.55	8.17	-5.39	1	2	0	21	287.79	3	↓ MOL2 SDF SMILES Flexibase

20122008

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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)	3.55	9.24	-45.35	2	2	1	26	288.798	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.55	8.05	-4.21	1	2	0	21	287.79	3	↓ MOL2 SDF SMILES Flexibase

20122009

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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)	3.55	9.2	-45.82	2	2	1	26	288.798	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.55	8.29	-5.21	1	2	0	21	287.79	3	↓ MOL2 SDF SMILES Flexibase

20122010

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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)	3.55	9.32	-46.29	2	2	1	26	288.798	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.55	8.36	-4.08	1	2	0	21	287.79	3	↓ MOL2 SDF SMILES Flexibase

20124112

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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)	3.51	9.28	-40.97	2	2	1	26	288.798	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.51	8.23	-4.88	1	2	0	21	287.79	3	↓ MOL2 SDF SMILES Flexibase

20124113

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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)	3.51	9.1	-39.59	2	2	1	26	288.798	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.51	7.92	-4.84	1	2	0	21	287.79	3	↓ MOL2 SDF SMILES Flexibase

20124114

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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)	3.51	9.12	-40.63	2	2	1	26	288.798	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.51	8.27	-4.8	1	2	0	21	287.79	3	↓ MOL2 SDF SMILES Flexibase

20124115

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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)	3.51	9.25	-41	2	2	1	26	288.798	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.51	8.28	-3.75	1	2	0	21	287.79	3	↓ MOL2 SDF SMILES Flexibase

20124302

Analogs

53147696
53147699
53149998

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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)	3.53	9.31	-45.43	2	2	1	26	288.798	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.53	8.15	-5.25	1	2	0	21	287.79	3	↓ MOL2 SDF SMILES Flexibase

20124303

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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)	3.53	9.23	-42.89	2	2	1	26	288.798	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.53	8.04	-4.68	1	2	0	21	287.79	3	↓ MOL2 SDF SMILES Flexibase

20124304

Analogs

53149998

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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)	3.53	9.19	-44.62	2	2	1	26	288.798	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.53	8.29	-4.79	1	2	0	21	287.79	3	↓ MOL2 SDF SMILES Flexibase

20124305

Analogs

53149998

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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)	3.53	9.32	-43.9	2	2	1	26	288.798	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.53	8.36	-4.51	1	2	0	21	287.79	3	↓ MOL2 SDF SMILES Flexibase

20126308

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.28	9.35	-41.62	2	2	1	26	268.38	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.28	8.26	-5.02	1	2	0	21	267.372	3	↓ MOL2 SDF SMILES Flexibase

20126309

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.28	9.21	-40.64	2	2	1	26	268.38	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.28	8.02	-4.48	1	2	0	21	267.372	3	↓ MOL2 SDF SMILES Flexibase

20126310

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.28	9.2	-41.17	2	2	1	26	268.38	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.28	8.33	-4.76	1	2	0	21	267.372	3	↓ MOL2 SDF SMILES Flexibase

20126311

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.28	9.32	-41.72	2	2	1	26	268.38	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.28	8.39	-3.94	1	2	0	21	267.372	3	↓ MOL2 SDF SMILES Flexibase

36967438

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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)	3.62	9.84	-37.7	2	2	1	26	282.407	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.62	9.02	-4.02	1	2	0	21	281.399	4	↓ MOL2 SDF SMILES Flexibase

36967440

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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)	3.62	9.46	-38.06	2	2	1	26	282.407	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.62	8.81	-3.94	1	2	0	21	281.399	4	↓ MOL2 SDF SMILES Flexibase

36967442

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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)	3.62	9.5	-37.96	2	2	1	26	282.407	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.62	9.14	-3.04	1	2	0	21	281.399	4	↓ MOL2 SDF SMILES Flexibase

36967444

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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)	3.62	9.85	-37.68	2	2	1	26	282.407	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.62	9.12	-3.73	1	2	0	21	281.399	4	↓ MOL2 SDF SMILES Flexibase

37074226

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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)	3.24	6.6	-41.94	3	3	1	46	284.379	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.24	5.72	-5.94	2	3	0	41	283.371	3	↓ MOL2 SDF SMILES Flexibase

37074227

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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)	3.24	6.02	-42.62	3	3	1	46	284.379	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.24	5.71	-5.28	2	3	0	41	283.371	3	↓ MOL2 SDF SMILES Flexibase

37074228

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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)	3.24	5.97	-44.67	3	3	1	46	284.379	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.24	5.88	-5.56	2	3	0	41	283.371	3	↓ MOL2 SDF SMILES Flexibase

37074229

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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)	3.24	6.67	-41.36	3	3	1	46	284.379	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.24	5.89	-5.1	2	3	0	41	283.371	3	↓ MOL2 SDF SMILES Flexibase

37074232

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34992379
34992380

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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)	2.29	4.58	-42.78	3	4	1	55	286.351	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.29	3.25	-7.8	2	4	0	51	285.343	4	↓ MOL2 SDF SMILES Flexibase

37074233

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34992379
34992380

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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)	2.29	4.59	-42.23	3	4	1	55	286.351	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.29	3.52	-7.05	2	4	0	51	285.343	4	↓ MOL2 SDF SMILES Flexibase

37074254

Analogs

53149998

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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)	3.65	8.56	-50.65	2	2	1	26	306.788	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.65	8.1	-5.3	1	2	0	21	305.78	3	↓ MOL2 SDF SMILES Flexibase

37074255

Analogs

53149998

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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)	3.65	9.19	-50.26	2	2	1	26	306.788	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.65	8.22	-6.37	1	2	0	21	305.78	3	↓ MOL2 SDF SMILES Flexibase

37074256

Analogs

53149998

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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)	3.65	9.21	-50.37	2	2	1	26	306.788	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.65	8.45	-5.18	1	2	0	21	305.78	3	↓ MOL2 SDF SMILES Flexibase

37074257

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53149998

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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)	3.65	8.57	-50.59	2	2	1	26	306.788	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.65	8.4	-6.15	1	2	0	21	305.78	3	↓ MOL2 SDF SMILES Flexibase

37074258

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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)	2.57	8.12	-43.46	2	2	1	26	276.306	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	7.16	-5.1	1	2	0	21	275.298	3	↓ MOL2 SDF SMILES Flexibase

37074259

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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)	2.57	8.13	-44.41	2	2	1	26	276.306	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	6.89	-5.61	1	2	0	21	275.298	3	↓ MOL2 SDF SMILES Flexibase

37074274

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.70	9.91	-40.71	2	2	1	26	282.407	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.70	9.01	-4.88	1	2	0	21	281.399	3	↓ MOL2 SDF SMILES Flexibase

37074275

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.70	9.19	-41.54	2	2	1	26	282.407	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.70	8.9	-3.99	1	2	0	21	281.399	3	↓ MOL2 SDF SMILES Flexibase

37074276

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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	9.27	-41.46	2	2	1	26	282.407	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.70	9.18	-4.57	1	2	0	21	281.399	3	↓ MOL2 SDF SMILES Flexibase

37074277

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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	9.85	-40.86	2	2	1	26	282.407	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.70	9.08	-4.03	1	2	0	21	281.399	3	↓ MOL2 SDF SMILES Flexibase

37074278

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19899667
19899668

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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	5.29	-44.05	3	3	1	46	256.325	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	4.05	-6.35	2	3	0	41	255.317	3	↓ MOL2 SDF SMILES Flexibase

37074279

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19899667
19899668

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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	5.29	-43.98	3	3	1	46	256.325	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	4.32	-5.36	2	3	0	41	255.317	3	↓ MOL2 SDF SMILES Flexibase

37074280

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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)	3.69	8.63	-45.69	2	2	1	26	333.249	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.69	8.17	-4.24	1	2	0	21	332.241	3	↓ MOL2 SDF SMILES Flexibase

37074281

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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)	3.69	9.26	-45.45	2	2	1	26	333.249	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.69	8.29	-5.11	1	2	0	21	332.241	3	↓ MOL2 SDF SMILES Flexibase

37074282

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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)	3.69	9.28	-45.52	2	2	1	26	333.249	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.69	8.52	-4.09	1	2	0	21	332.241	3	↓ MOL2 SDF SMILES Flexibase

37074283

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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)	3.69	8.63	-45.68	2	2	1	26	333.249	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.69	8.46	-4.82	1	2	0	21	332.241	3	↓ MOL2 SDF SMILES Flexibase

37074284

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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)	3.11	8.11	-33.9	2	2	1	26	290.333	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.11	7.8	-5.87	1	2	0	21	289.325	3	↓ MOL2 SDF SMILES Flexibase

37074285

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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)	3.11	8.72	-32.91	2	2	1	26	290.333	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.11	7.78	-5.55	1	2	0	21	289.325	3	↓ MOL2 SDF SMILES Flexibase

37074286

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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)	3.11	8.75	-32.93	2	2	1	26	290.333	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.11	8.19	-4.91	1	2	0	21	289.325	3	↓ MOL2 SDF SMILES Flexibase

37074287

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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)	3.11	8.11	-33.92	2	2	1	26	290.333	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.11	7.96	-5.37	1	2	0	21	289.325	3	↓ MOL2 SDF SMILES Flexibase

37074288

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.16	8.98	-42.25	2	2	1	26	323.243	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.16	8.66	-3.54	1	2	0	21	322.235	3	↓ MOL2 SDF SMILES Flexibase

37074289

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.16	9.65	-40.27	2	2	1	26	323.243	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.16	8.74	-4.21	1	2	0	21	322.235	3	↓ MOL2 SDF SMILES Flexibase

37074290

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.16	9.62	-40.49	2	2	1	26	323.243	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.16	8.84	-3.39	1	2	0	21	322.235	3	↓ MOL2 SDF SMILES Flexibase

37074291

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.16	9.02	-42.02	2	2	1	26	323.243	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.16	8.91	-4.12	1	2	0	21	322.235	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 23585
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 = 23585 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=23585&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": "23585"        

    });
</script>

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