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ZINC Item

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36332506

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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)	0.59	3.61	-18.22	1	5	0	72	316.429	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.05	2.41	-44.22	0	5	-1	75	315.421	1	↓ MOL2 SDF SMILES Flexibase

62591974

Analogs

35512119
35512129
15828783

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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)	2.97	8.57	-10.09	1	3	0	38	288.397	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.43	7.21	-40.85	0	3	-1	41	287.389	1	↓ MOL2 SDF SMILES Flexibase

62591975

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15829084

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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)	3.35	9.6	-9.87	1	3	0	38	302.424	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.80	8.24	-41.09	0	3	-1	41	301.416	2	↓ MOL2 SDF SMILES Flexibase

61365293

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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)	2.79	8.7	-10.96	1	3	0	38	320.464	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.25	7.65	-41.53	0	3	-1	41	319.456	1	↓ MOL2 SDF SMILES Flexibase

61365294

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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)	2.79	8.87	-12.62	1	3	0	38	320.464	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.25	7.65	-45.38	0	3	-1	41	319.456	1	↓ MOL2 SDF SMILES Flexibase

61365304

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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	7.7	-11.89	1	3	0	38	294.426	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.80	6.47	-43.22	0	3	-1	41	293.418	2	↓ MOL2 SDF SMILES Flexibase

61365305

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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	7.71	-10.34	1	3	0	38	294.426	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.80	6.57	-40.34	0	3	-1	41	293.418	2	↓ MOL2 SDF SMILES Flexibase

52341780

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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)	3.45	8.66	-9.73	1	3	0	38	294.445	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.91	7.61	-41.29	0	3	-1	41	293.437	2	↓ MOL2 SDF SMILES Flexibase

52341782

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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)	3.45	9.27	-10.24	1	3	0	38	294.445	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.91	8.11	-42.41	0	3	-1	41	293.437	2	↓ MOL2 SDF SMILES Flexibase

52341794

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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)	3.95	10.29	-10.01	1	3	0	38	308.472	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.41	8.57	-40.36	0	3	-1	41	307.464	3	↓ MOL2 SDF SMILES Flexibase

52341796

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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)	3.95	10.22	-10	1	3	0	38	308.472	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.41	8.54	-40.37	0	3	-1	41	307.464	3	↓ MOL2 SDF SMILES Flexibase

69235154

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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)	3.08	8.79	-10.03	1	3	0	38	282.434	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.54	7.64	-41.44	0	3	-1	41	281.426	4	↓ MOL2 SDF SMILES Flexibase

69235155

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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)	3.08	8.8	-10.11	1	3	0	38	282.434	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.54	7.64	-41.34	0	3	-1	41	281.426	4	↓ MOL2 SDF SMILES Flexibase

70103652

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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)	2.30	8.12	-10.36	1	3	0	38	266.391	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.76	6.97	-41.5	0	3	-1	41	265.383	3	↓ MOL2 SDF SMILES Flexibase

70103653

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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)	2.30	8.11	-10.38	1	3	0	38	266.391	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.76	6.97	-41.5	0	3	-1	41	265.383	3	↓ MOL2 SDF SMILES Flexibase

70103662

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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	9.17	-9.73	1	3	0	38	280.418	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.26	8	-40.48	0	3	-1	41	279.41	4	↓ MOL2 SDF SMILES Flexibase

70103663

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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	9.17	-9.76	1	3	0	38	280.418	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.26	7.97	-40.5	0	3	-1	41	279.41	4	↓ MOL2 SDF SMILES Flexibase

70114567

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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	8.59	-7.71	1	3	0	38	294.445	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.41	7.96	-35.7	0	3	-1	41	293.437	1	↓ MOL2 SDF SMILES Flexibase

70114568

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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	8.49	-9.67	1	3	0	38	294.445	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.41	7.54	-41.12	0	3	-1	41	293.437	1	↓ MOL2 SDF SMILES Flexibase

70114569

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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	9.16	-10.19	1	3	0	38	294.445	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.41	7.99	-42.32	0	3	-1	41	293.437	1	↓ MOL2 SDF SMILES Flexibase

70114570

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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	8.91	-10.03	1	3	0	38	294.445	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.41	7.79	-41.99	0	3	-1	41	293.437	1	↓ MOL2 SDF SMILES Flexibase

70194005

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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)	3.25	8.32	-10.63	1	3	0	38	268.407	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.70	6.97	-41.37	0	3	-1	41	267.399	5	↓ MOL2 SDF SMILES Flexibase

70205214

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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)	2.33	7.92	-9.65	1	3	0	38	278.402	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.79	6.87	-41.26	0	3	-1	41	277.394	1	↓ MOL2 SDF SMILES Flexibase

70205215

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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)	2.33	7.68	-9.4	1	3	0	38	278.402	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.79	6.76	-39.73	0	3	-1	41	277.394	1	↓ MOL2 SDF SMILES Flexibase

70307587

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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)	2.94	8.36	-10.36	1	3	0	38	280.418	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.40	7.2	-42.1	0	3	-1	41	279.41	2	↓ MOL2 SDF SMILES Flexibase

70307588

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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)	2.94	8.49	-10.36	1	3	0	38	280.418	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.40	7.31	-42.15	0	3	-1	41	279.41	2	↓ MOL2 SDF SMILES Flexibase

49236536

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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)	2.53	8.31	-10.18	1	3	0	38	278.402	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.98	6.98	-41.71	0	3	-1	41	277.394	3	↓ MOL2 SDF SMILES Flexibase

41678695

Analogs

425428
2925489

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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)	1.53	5.18	-11.55	1	4	0	47	270.379	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	3.84	-41.65	0	4	-1	50	269.371	4	↓ MOL2 SDF SMILES Flexibase

41678697

Analogs

425428
2925489

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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)	1.53	5.6	-11.6	1	4	0	47	270.379	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	4.33	-41.56	0	4	-1	50	269.371	4	↓ MOL2 SDF SMILES Flexibase

41678712

Analogs

425428
425439

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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)	1.37	8.08	-38.77	2	4	1	42	284.43	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.83	6.72	-50.88	1	4	0	45	283.422	5	↓ MOL2 SDF SMILES Flexibase

41678718

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425428
425439

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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)	2.04	9.26	-36.85	2	4	1	42	312.484	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	7.9	-48.29	1	4	0	45	311.476	6	↓ MOL2 SDF SMILES Flexibase

41678726

Analogs

26020849
2932451
424668

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Popular Name: ethyl ethyl

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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)	1.00	6.91	-13.39	1	5	0	64	284.362	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.46	5.54	-42.03	0	5	-1	67	283.354	5	↓ MOL2 SDF SMILES Flexibase

49510654

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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	4.56	-11.26	1	5	0	50	311.432	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.50	3.39	-41.29	0	5	-1	53	310.424	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.04	6.53	-35.48	2	5	1	51	312.44	3	↓ MOL2 SDF SMILES Flexibase

49510656

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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	4.35	-10.3	1	5	0	50	311.432	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.50	3.18	-39.61	0	5	-1	53	310.424	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.50	5.62	-28.55	1	5	0	55	311.432	3	↓ MOL2 SDF SMILES Flexibase

49510670

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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)	2.79	9.09	-13.02	1	3	0	38	322.48	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.25	7.81	-44.88	0	3	-1	41	321.472	2	↓ MOL2 SDF SMILES Flexibase

49510673

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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)	2.79	9.04	-12.88	1	3	0	38	322.48	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.25	7.89	-44.7	0	3	-1	41	321.472	2	↓ MOL2 SDF SMILES Flexibase

37718698

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.37	7.22	-12.36	1	4	0	51	289.385	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.82	5.87	-41.78	0	4	-1	54	288.377	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.37	7.69	-36.37	2	4	1	52	290.393	3	↓ MOL2 SDF SMILES Flexibase

37719716

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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)	3.12	9.79	-11.82	1	3	0	38	302.424	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.58	8.43	-42.63	0	3	-1	41	301.416	4	↓ MOL2 SDF SMILES Flexibase

49546642

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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)	3.72	9.6	-10.35	1	3	0	38	308.472	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.18	8.45	-42.19	0	3	-1	41	307.464	3	↓ MOL2 SDF SMILES Flexibase

49559323

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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)	2.10	8.83	-37.01	2	4	1	42	310.468	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.55	7.66	-44.24	1	4	0	45	309.46	3	↓ MOL2 SDF SMILES Flexibase

49559332

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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)	3.40	9.18	-11.39	1	3	0	38	322.48	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.86	7.46	-40.11	0	3	-1	41	321.472	3	↓ MOL2 SDF SMILES Flexibase

49559333

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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)	3.40	9.34	-11.18	1	3	0	38	322.48	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.86	7.96	-41.5	0	3	-1	41	321.472	3	↓ MOL2 SDF SMILES Flexibase

49559348

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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)	1.46	8.03	-35.97	2	4	1	42	284.43	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	6.88	-40.38	1	4	0	45	283.422	4	↓ MOL2 SDF SMILES Flexibase

49559349

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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)	1.46	8.02	-36.14	2	4	1	42	284.43	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	6.88	-40.04	1	4	0	45	283.422	4	↓ MOL2 SDF SMILES Flexibase

49569694

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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)	2.49	8.65	-12.11	1	4	0	51	306.412	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.95	7.49	-42.41	0	4	-1	54	305.404	4	↓ MOL2 SDF SMILES Flexibase

49569695

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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)	2.49	8.63	-12.6	1	4	0	51	306.412	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.95	7.49	-43.78	0	4	-1	54	305.404	4	↓ MOL2 SDF SMILES Flexibase

35739684

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425409

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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)	2.01	7.84	-13.05	1	4	0	51	278.358	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	6.73	-44.13	0	4	-1	54	277.35	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 90031
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 = 90031 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=90031&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": "90031"        

    });
</script>

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