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ZINC Item

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36105658

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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)	0.61	0.57	-11.02	2	6	0	71	291.351	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.61	2.84	-47.31	3	6	1	72	292.359	6	↓ MOL2 SDF SMILES Flexibase

36105660

Analogs

31881406

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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	1.26	-10.39	2	6	0	71	305.378	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.01	3.52	-46.58	3	6	1	72	306.386	6	↓ MOL2 SDF SMILES Flexibase

36105662

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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)	1.04	1.24	-11.15	2	6	0	71	305.378	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.04	3.52	-47.38	3	6	1	72	306.386	6	↓ MOL2 SDF SMILES Flexibase

36105669

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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)	1.40	1.2	-10.26	2	6	0	71	370.247	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.40	3.47	-46.28	3	6	1	72	371.255	6	↓ MOL2 SDF SMILES Flexibase

36105677

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34594251

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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)	0.67	-0.12	-11.47	2	7	0	80	321.377	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.67	2.15	-47.87	3	7	1	81	322.385	7	↓ MOL2 SDF SMILES Flexibase

36105685

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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)	1.44	1.8	-11.15	2	6	0	71	319.405	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	4.06	-47.37	3	6	1	72	320.413	6	↓ MOL2 SDF SMILES Flexibase

36105691

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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)	2.32	2.9	-10.39	2	6	0	71	347.459	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.32	5.16	-46.79	3	6	1	72	348.467	7	↓ MOL2 SDF SMILES Flexibase

36105693

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.26	-0.21	-13.63	2	8	0	89	351.403	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.26	2.05	-51.03	3	8	1	90	352.411	8	↓ MOL2 SDF SMILES Flexibase

36105734

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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)	1.27	1.09	-10.27	2	6	0	71	325.796	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.27	3.36	-46.31	3	6	1	72	326.804	6	↓ MOL2 SDF SMILES Flexibase

36105751

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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)	0.96	0.78	-14.49	2	6	0	71	345.321	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.96	3.05	-53.19	3	6	1	72	346.329	6	↓ MOL2 SDF SMILES Flexibase

36105769

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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)	1.90	1.59	-10.43	2	6	0	71	360.241	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	3.86	-47.77	3	6	1	72	361.249	6	↓ MOL2 SDF SMILES Flexibase

22690045

Analogs

14227959
14227962

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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)	1.67	3.51	-11.03	2	6	0	71	347.459	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.67	5.86	-48.99	3	6	1	72	348.467	7	↓ MOL2 SDF SMILES Flexibase

22690048

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14227959
14227962

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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)	1.67	3.52	-10.85	2	6	0	71	347.459	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.67	5.85	-48.8	3	6	1	72	348.467	7	↓ MOL2 SDF SMILES Flexibase

36754702

Analogs

36754704

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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	2.6	-10.9	2	7	0	80	363.458	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.77	4.56	-47.7	3	7	1	81	364.466	8	↓ MOL2 SDF SMILES Flexibase

36754704

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36754702

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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	2.6	-10.91	2	7	0	80	363.458	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.77	4.55	-47.75	3	7	1	81	364.466	8	↓ MOL2 SDF SMILES Flexibase

22755522

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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)	3.97	8.53	-10.19	2	6	0	71	438.012	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.97	9.45	-45.36	3	6	1	72	439.02	10	↓ MOL2 SDF SMILES Flexibase

22755527

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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)	3.97	9.96	-9.97	2	6	0	71	438.012	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.97	10.41	-42.73	3	6	1	72	439.02	10	↓ MOL2 SDF SMILES Flexibase

22755531

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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)	3.97	8.66	-12.11	2	6	0	71	438.012	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.97	9.32	-46.8	3	6	1	72	439.02	10	↓ MOL2 SDF SMILES Flexibase

22755536

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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)	3.97	9.61	-10.14	2	6	0	71	438.012	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.97	10	-45.24	3	6	1	72	439.02	10	↓ MOL2 SDF SMILES Flexibase

22755549

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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)	3.50	9.21	-8.85	2	6	0	71	421.557	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.50	9.86	-43.44	3	6	1	72	422.565	10	↓ MOL2 SDF SMILES Flexibase

22755553

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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)	3.50	9.07	-8.17	2	6	0	71	421.557	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.50	9.47	-42.63	3	6	1	72	422.565	10	↓ MOL2 SDF SMILES Flexibase

22755558

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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)	3.50	8.21	-10.53	2	6	0	71	421.557	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.50	8.88	-46.44	3	6	1	72	422.565	10	↓ MOL2 SDF SMILES Flexibase

22755563

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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)	3.50	8.52	-8.32	2	6	0	71	421.557	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.50	8.87	-43.4	3	6	1	72	422.565	10	↓ MOL2 SDF SMILES Flexibase

22755637

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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)	3.36	5.85	-12.04	2	6	0	71	395.931	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.36	6.67	-45.5	3	6	1	72	396.939	9	↓ MOL2 SDF SMILES Flexibase

22755643

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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)	3.36	7.18	-11.25	2	6	0	71	395.931	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.36	7.58	-44.32	3	6	1	72	396.939	9	↓ MOL2 SDF SMILES Flexibase

14227959

Analogs

14227962
22690045
22690048
39549539
39549540

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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)	2.48	5.06	-8.72	2	6	0	71	375.513	7	↓ MOL2 SDF SMILES Flexibase

14227962

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22690045
22690048
14227959

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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)	2.48	5.08	-9.37	2	6	0	71	375.513	7	↓ MOL2 SDF SMILES Flexibase

14227965

Analogs

14227968
45973433
45973434

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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	3.96	-10.2	2	7	0	80	391.512	8	↓ MOL2 SDF SMILES Flexibase

14227968

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45973433
45973434
14227965

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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	3.74	-9.47	2	7	0	80	391.512	8	↓ MOL2 SDF SMILES Flexibase

68920299

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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)	1.82	2.71	-8.74	2	6	0	71	333.432	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.82	4.68	-42.18	3	6	1	72	334.44	6	↓ MOL2 SDF SMILES Flexibase

68920469

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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	2.07	-8.55	2	6	0	71	337.395	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.59	4.04	-43.33	3	6	1	72	338.403	6	↓ MOL2 SDF SMILES Flexibase

68920480

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21060342
21060346
21060353

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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)	2.25	3.23	-9.53	2	6	0	71	347.459	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	5.18	-42.56	3	6	1	72	348.467	6	↓ MOL2 SDF SMILES Flexibase

68920594

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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)	2.46	3.07	-9.15	2	6	0	71	445.301	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	5.04	-42.72	3	6	1	72	446.309	6	↓ MOL2 SDF SMILES Flexibase

69099621

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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	5.05	-7.71	2	6	0	71	375.513	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	6.89	-42.02	3	6	1	72	376.521	7	↓ MOL2 SDF SMILES Flexibase

69099860

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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)	3.74	6.59	-8.03	2	6	0	71	417.594	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.74	8.93	-41.87	3	6	1	72	418.602	8	↓ MOL2 SDF SMILES Flexibase

69099864

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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)	3.74	6.63	-7.27	2	6	0	71	417.594	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.74	8.65	-43.34	3	6	1	72	418.602	8	↓ MOL2 SDF SMILES Flexibase

69742248

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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)	1.09	1.94	-11.59	2	7	0	74	348.447	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.09	4.21	-47.6	3	7	1	75	349.455	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 50264
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 = 50264 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=50264&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": "50264"        

    });
</script>

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