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ZINC Item

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29756330

Analogs

3637843

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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	3.65	-16.37	1	5	0	51	333.215	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.26	5.99	-53.96	2	5	1	52	334.223	6	↓ MOL2 SDF SMILES Flexibase

19440608

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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)	0.68	3.07	-23.26	1	6	0	75	289.335	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.68	5.42	-58.6	2	6	1	76	290.343	6	↓ MOL2 SDF SMILES Flexibase

19991852

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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)	1.30	1.23	-21.43	2	8	0	97	399.513	10	↓ MOL2 SDF SMILES Flexibase

22364458

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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)	2.39	4.46	-12.18	1	5	0	51	326.824	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.58	3.55	-40.62	2	5	1	55	327.832	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	6.72	-49.13	2	5	1	52	327.832	6	↓ MOL2 SDF SMILES Flexibase

22364462

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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)	2.39	4.5	-12.16	1	5	0	51	326.824	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.58	3.55	-39.61	2	5	1	55	327.832	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	6.76	-49.01	2	5	1	52	327.832	6	↓ MOL2 SDF SMILES Flexibase

22689987

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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)	2.39	5.18	-15.01	1	5	0	51	320.433	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	7.53	-50.66	2	5	1	52	321.441	7	↓ MOL2 SDF SMILES Flexibase

22689990

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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)	2.87	5.3	-14.28	1	5	0	51	320.433	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.87	7.64	-50.13	2	5	1	52	321.441	7	↓ MOL2 SDF SMILES Flexibase

22690004

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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)	1.78	4.05	-14.91	1	5	0	51	292.379	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.78	6.4	-50.51	2	5	1	52	293.387	6	↓ MOL2 SDF SMILES Flexibase

22690013

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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)	3.00	5.81	-14.42	1	5	0	51	354.878	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.00	8.15	-51.19	2	5	1	52	355.886	7	↓ MOL2 SDF SMILES Flexibase

22690016

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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	4.62	-12.83	1	5	0	51	306.406	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.97	6.89	-47.85	2	5	1	52	307.414	7	↓ MOL2 SDF SMILES Flexibase

22690054

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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)	1.12	2.74	-13.97	1	5	0	51	282.315	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.12	5.07	-50.06	2	5	1	52	283.323	6	↓ MOL2 SDF SMILES Flexibase

22690097

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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)	2.64	5.2	-13.55	1	5	0	51	320.433	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.64	7.55	-49.01	2	5	1	52	321.441	7	↓ MOL2 SDF SMILES Flexibase

22690128

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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)	0.70	3.76	-20.67	1	7	0	84	333.388	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.70	6.1	-57.7	2	7	1	85	334.396	8	↓ MOL2 SDF SMILES Flexibase

22690174

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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	3.73	-14.96	1	5	0	51	333.215	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.26	6.07	-50.98	2	5	1	52	334.223	6	↓ MOL2 SDF SMILES Flexibase

12854676

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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	4.85	-10.81	1	5	0	51	371.275	6	↓ MOL2 SDF SMILES Flexibase

13013102

Analogs

13013103

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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)	2.90	6.46	-14.33	1	5	0	51	385.302	7	↓ MOL2 SDF SMILES Flexibase

13013103

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13013102

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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)	2.90	5.11	-12.12	1	5	0	51	385.302	7	↓ MOL2 SDF SMILES Flexibase

13013143

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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)	2.99	6.32	-9.83	1	5	0	51	334.46	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.99	8.27	-42.7	2	5	1	52	335.468	6	↓ MOL2 SDF SMILES Flexibase

22755414

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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)	3.90	8.09	-13	1	5	0	51	413.356	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.90	8.91	-47.95	2	5	1	52	414.364	9	↓ MOL2 SDF SMILES Flexibase

22755419

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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)	3.90	9.45	-12.05	1	5	0	51	413.356	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.90	9.85	-46.9	2	5	1	52	414.364	9	↓ MOL2 SDF SMILES Flexibase

24985313

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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)	2.69	4.92	-15.28	1	5	0	51	389.265	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.69	6.92	-54.66	2	5	1	52	390.273	6	↓ MOL2 SDF SMILES Flexibase

58342323

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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)	2.02	6.2	-12.34	0	5	0	42	306.406	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	8.46	-42.75	1	5	1	43	307.414	6	↓ MOL2 SDF SMILES Flexibase

59010031

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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)	3.99	9.13	-12.63	1	5	0	51	402.457	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.99	9.62	-47.86	2	5	1	52	403.465	10	↓ MOL2 SDF SMILES Flexibase

59010033

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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)	3.99	9.65	-11.32	1	5	0	51	402.457	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.99	9.62	-48.02	2	5	1	52	403.465	10	↓ MOL2 SDF SMILES Flexibase

14252484

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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)	2.66	5.25	-14.47	1	5	0	51	360.376	7	↓ MOL2 SDF SMILES Flexibase

14254219

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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)	2.69	4.94	-14.1	1	5	0	51	389.265	6	↓ MOL2 SDF SMILES Flexibase

68920256

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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)	2.23	4.76	-10.98	1	5	0	51	306.406	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.23	6.71	-45.2	2	5	1	52	307.414	6	↓ MOL2 SDF SMILES Flexibase

68920276

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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)	2.60	5.41	-10.85	1	5	0	51	320.433	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.60	7.34	-46.02	2	5	1	52	321.441	6	↓ MOL2 SDF SMILES Flexibase

68920284

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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)	2.60	5.31	-10.93	1	5	0	51	320.433	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.60	7.32	-46.06	2	5	1	52	321.441	6	↓ MOL2 SDF SMILES Flexibase

68920294

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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)	2.59	5.22	-9.96	1	5	0	51	320.433	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.59	7.39	-42.93	2	5	1	52	321.441	6	↓ MOL2 SDF SMILES Flexibase

68920386

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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)	2.61	5.47	-10.7	1	5	0	51	320.433	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	7.42	-44.77	2	5	1	52	321.441	6	↓ MOL2 SDF SMILES Flexibase

68920512

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45639154

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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)	1.70	5.28	-21.8	1	8	0	97	337.376	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.70	7.24	-57.71	2	8	1	98	338.384	7	↓ MOL2 SDF SMILES Flexibase

68920701

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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	4.7	-10.97	1	5	0	51	306.406	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.15	6.68	-46.15	2	5	1	52	307.414	6	↓ MOL2 SDF SMILES Flexibase

68920704

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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)	2.15	4.75	-11.04	1	5	0	51	306.406	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.15	6.62	-46.19	2	5	1	52	307.414	6	↓ MOL2 SDF SMILES Flexibase

68920729

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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)	1.68	4.52	-13.88	1	6	0	68	334.416	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.68	6.47	-48.76	2	6	1	69	335.424	7	↓ MOL2 SDF SMILES Flexibase

69456345

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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)	0.57	4.98	-19.17	0	7	0	75	333.388	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.57	7.25	-50.77	1	7	1	76	334.396	7	↓ MOL2 SDF SMILES Flexibase

69509166

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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)	2.21	5.67	-15.89	0	5	0	42	326.824	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.21	7.95	-45.59	1	5	1	43	327.832	6	↓ MOL2 SDF SMILES Flexibase

69509170

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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)	2.21	5.71	-15.49	0	5	0	42	326.824	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.21	7.97	-45.21	1	5	1	43	327.832	6	↓ MOL2 SDF SMILES Flexibase

55036300

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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	6.43	-16.08	0	6	0	59	348.443	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	8.85	-45.28	1	6	1	60	349.451	8	↓ MOL2 SDF SMILES Flexibase

55036301

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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	6.58	-15.12	0	6	0	59	348.443	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	8.82	-46.65	1	6	1	60	349.451	8	↓ MOL2 SDF SMILES Flexibase

55052809

Analogs

39890967
39891051
39891230
39891320

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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	2.37	-23.15	2	7	0	80	335.404	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.01	4.63	-56.97	3	7	1	81	336.412	8	↓ MOL2 SDF SMILES Flexibase

55088125

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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)	2.18	4.67	-11.84	1	5	0	51	306.406	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.18	6.94	-46.64	2	5	1	52	307.414	6	↓ MOL2 SDF SMILES Flexibase

65534336

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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	6.55	-17.09	0	6	0	51	348.443	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.91	8.81	-46.25	1	6	1	52	349.451	8	↓ MOL2 SDF SMILES Flexibase

41869070

Analogs

41869072
31929492
31929494
6321099
6321102

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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)	3.37	5.47	-12.18	1	5	0	51	375.296	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.37	8.52	-50.97	2	5	1	52	376.304	7	↓ MOL2 SDF SMILES Flexibase

41869072

Analogs

41869070
31929492
31929494
6321099
6321102

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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)	3.37	6.29	-12.78	1	5	0	51	375.296	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.37	8.51	-51.18	2	5	1	52	376.304	7	↓ MOL2 SDF SMILES Flexibase

41869324

Analogs

41869326

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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)	2.09	4.42	-10.85	1	5	0	51	306.406	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	7.47	-47.72	2	5	1	52	307.414	7	↓ MOL2 SDF SMILES Flexibase

41869326

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41869324

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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)	2.09	5.24	-11.6	1	5	0	51	306.406	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	7.46	-47.95	2	5	1	52	307.414	7	↓ MOL2 SDF SMILES Flexibase

41934339

Analogs

41934341

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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)	2.95	5.79	-11.01	1	5	0	51	334.46	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.95	8.94	-47.21	2	5	1	52	335.468	8	↓ MOL2 SDF SMILES Flexibase

41934341

Analogs

41934339

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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)	2.95	5.95	-10.74	1	5	0	51	334.46	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.95	8.96	-47.17	2	5	1	52	335.468	8	↓ MOL2 SDF SMILES Flexibase

41934710

Analogs

41934712
26067609
26067612
26067615

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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)	2.62	5.53	-13.17	1	5	0	51	320.433	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.62	7.43	-48.87	2	5	1	52	321.441	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 11889
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 = 11889 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=11889&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": "11889"        

    });
</script>

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