ZINC 12

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	6.96	-41.13	2	5	1	59	333.843	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.66	5.42	-9.26	1	5	0	58	332.835	7	↓ MOL2 SDF SMILES Flexibase

22681728

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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)	2.66	7.29	-38.81	2	5	1	59	333.843	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.66	5.37	-8.37	1	5	0	58	332.835	7	↓ MOL2 SDF SMILES Flexibase

22681730

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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)	2.88	7.56	-40.8	2	5	1	59	347.87	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.88	6.02	-8.95	1	5	0	58	346.862	7	↓ MOL2 SDF SMILES Flexibase

22681733

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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)	2.88	7.79	-40.31	2	5	1	59	347.87	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.88	6.2	-8.14	1	5	0	58	346.862	7	↓ MOL2 SDF SMILES Flexibase

22682386

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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)	1.42	5.09	-46.97	2	5	1	59	289.334	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	3	-8.98	1	5	0	58	288.326	5	↓ MOL2 SDF SMILES Flexibase

22682390

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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)	1.42	5.1	-46.53	2	5	1	59	289.334	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	3	-11.66	1	5	0	58	288.326	5	↓ MOL2 SDF SMILES Flexibase

22682393

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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)	1.64	5.7	-46.79	2	5	1	59	303.361	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.64	3.61	-8.71	1	5	0	58	302.353	5	↓ MOL2 SDF SMILES Flexibase

22682396

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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)	1.64	5.87	-49.42	2	5	1	59	303.361	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.64	3.39	-9.9	1	5	0	58	302.353	5	↓ MOL2 SDF SMILES Flexibase

22689103

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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)	0.66	1.79	-16.8	2	8	0	121	302.29	5	↓ MOL2 SDF SMILES Flexibase

22689107

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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)	0.66	1.87	-16.73	2	8	0	121	302.29	5	↓ MOL2 SDF SMILES Flexibase

22700512

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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)	2.06	5.73	-40.91	2	6	1	69	329.424	8	↓ MOL2 SDF SMILES Flexibase

22700514

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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)	2.06	5.57	-39.41	2	6	1	69	329.424	8	↓ MOL2 SDF SMILES Flexibase

22752857

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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)	1.63	5.15	-38.17	4	6	1	85	314.413	7	↓ MOL2 SDF SMILES Flexibase

22752863

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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)	1.63	5.21	-36.72	4	6	1	85	314.413	7	↓ MOL2 SDF SMILES Flexibase

22766987

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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)	1.02	4.01	-46.74	4	6	1	85	304.349	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.02	1.87	-7.99	3	6	0	84	303.341	5	↓ MOL2 SDF SMILES Flexibase

22766989

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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)	1.02	4.19	-47.22	4	6	1	85	304.349	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.02	1.7	-8.8	3	6	0	84	303.341	5	↓ MOL2 SDF SMILES Flexibase

68872978

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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)	1.33	4.22	-44.63	2	6	1	69	301.37	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.33	2.34	-10.49	1	6	0	67	300.362	6	↓ MOL2 SDF SMILES Flexibase

68872980

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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)	1.33	4.23	-45.2	2	6	1	69	301.37	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.33	1.7	-10.04	1	6	0	67	300.362	6	↓ MOL2 SDF SMILES Flexibase

68873063

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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	4.82	-44.46	2	6	1	69	315.397	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.55	2.29	-9.52	1	6	0	67	314.389	6	↓ MOL2 SDF SMILES Flexibase

68873068

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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	4.83	-45	2	6	1	69	315.397	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.55	2.78	-10.13	1	6	0	67	314.389	6	↓ MOL2 SDF SMILES Flexibase

57288394

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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)	1.31	4.22	-43.08	2	6	1	69	301.37	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.31	1.69	-10.48	1	6	0	67	300.362	6	↓ MOL2 SDF SMILES Flexibase

57288395

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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)	1.31	4.23	-43.55	2	6	1	69	301.37	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.31	1.81	-9.03	1	6	0	67	300.362	6	↓ MOL2 SDF SMILES Flexibase

57288398

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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)	1.53	4.82	-42.91	2	6	1	69	315.397	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.53	3.22	-9.84	1	6	0	67	314.389	6	↓ MOL2 SDF SMILES Flexibase

57288399

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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)	1.53	4.83	-43.36	2	6	1	69	315.397	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.53	2.23	-9.18	1	6	0	67	314.389	6	↓ MOL2 SDF SMILES Flexibase

58308148

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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	2.01	-11.09	2	5	0	75	325.29	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.61	0.63	-37.12	3	5	1	80	326.298	5	↓ MOL2 SDF SMILES Flexibase

58308150

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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	1.94	-11.19	2	5	0	75	325.29	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.61	0.58	-36.94	3	5	1	80	326.298	5	↓ MOL2 SDF SMILES Flexibase

62838115

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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)	-1.22	1.42	-52.07	4	5	1	83	243.29	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.22	1.07	-9.35	3	5	0	81	242.282	4	↓ MOL2 SDF SMILES Flexibase

62838116

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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)	-1.22	1.42	-52.08	4	5	1	83	243.29	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.22	0.98	-8.88	3	5	0	81	242.282	4	↓ MOL2 SDF SMILES Flexibase

62838185

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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)	-1.00	2.02	-51.83	4	5	1	83	257.317	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.00	1.58	-8.62	3	5	0	81	256.309	4	↓ MOL2 SDF SMILES Flexibase

62838186

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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)	-1.00	2.02	-51.76	4	5	1	83	257.317	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.00	1.67	-9.1	3	5	0	81	256.309	4	↓ MOL2 SDF SMILES Flexibase

69689984

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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	6.76	-37.63	2	5	1	59	313.425	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.25	5.16	-7.43	1	5	0	58	312.417	7	↓ MOL2 SDF SMILES Flexibase

69689987

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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	6.21	-38.2	2	5	1	59	313.425	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.25	4.47	-7.89	1	5	0	58	312.417	7	↓ MOL2 SDF SMILES Flexibase

65577193

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Popular Name: tert-butyl tert-butyl

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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)	2.76	10.14	-12.71	0	6	0	72	341.411	8	↓ MOL2 SDF SMILES Flexibase

65727279

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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)	0.75	1.03	-16.15	3	6	0	98	270.292	5	↓ MOL2 SDF SMILES Flexibase

41467025

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41467026
48404639
48404642

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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)	0.53	0.45	-9.04	4	6	0	101	272.308	4	↓ MOL2 SDF SMILES Flexibase

41467026

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48404639
48404642
41467025

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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)	0.53	0.54	-8.98	4	6	0	101	272.308	4	↓ MOL2 SDF SMILES Flexibase

48942985

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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)	1.43	4.53	-14.78	1	7	0	101	272.264	5	↓ MOL2 SDF SMILES Flexibase

49248304

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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)	0.60	0.09	-10.55	4	6	0	101	258.281	4	↓ MOL2 SDF SMILES Flexibase

41565866

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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)	3.09	5.4	-8.47	1	4	0	55	289.766	4	↓ MOL2 SDF SMILES Flexibase

41565928

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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	5.4	-8.98	1	4	0	55	289.766	4	↓ MOL2 SDF SMILES Flexibase

49289933

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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)	0.22	-0.16	-9.97	4	6	0	101	276.271	4	↓ MOL2 SDF SMILES Flexibase

49289936

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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)	0.22	-0.07	-9.9	4	6	0	101	276.271	4	↓ MOL2 SDF SMILES Flexibase

49290000

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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)	0.84	1.41	-10.62	2	5	0	75	275.283	4	↓ MOL2 SDF SMILES Flexibase

49290003

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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)	0.84	1.31	-10.71	2	5	0	75	275.283	4	↓ MOL2 SDF SMILES Flexibase

49290091

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31324701
31324704

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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)	0.62	0.71	-10.9	2	5	0	75	261.256	4	↓ MOL2 SDF SMILES Flexibase

49290094

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31324701
31324704

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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)	0.62	0.81	-10.8	2	5	0	75	261.256	4	↓ MOL2 SDF SMILES Flexibase

49296683

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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	3.95	-8.61	3	5	0	81	311.172	4	↓ MOL2 SDF SMILES Flexibase

49317159

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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)	2.20	5.16	-9.88	1	4	0	55	255.321	4	↓ MOL2 SDF SMILES Flexibase

49317161

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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)	2.20	5.22	-9.8	1	4	0	55	255.321	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 3651
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 = 3651 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=3651&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": "3651"        

    });
</script>

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