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ZINC Item

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40236040

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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)	4.56	5.57	-3.55	2	1	0	26	353.104	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.56	5.9	-47.32	3	1	1	28	354.112	2	↓ MOL2 SDF SMILES Flexibase

40236413

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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)	4.94	7.66	-41.53	2	1	1	17	368.139	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.94	6.32	-3.54	1	1	0	12	367.131	3	↓ MOL2 SDF SMILES Flexibase

40236804

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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)	5.31	8.5	-39.9	2	1	1	17	382.166	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.31	7.26	-3.3	1	1	0	12	381.158	4	↓ MOL2 SDF SMILES Flexibase

35497939

Analogs

35497940

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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)	4.25	7.39	-37.2	2	1	1	17	258.819	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.25	6.07	-3.53	1	1	0	12	257.811	3	↓ MOL2 SDF SMILES Flexibase

35497940

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35497939

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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)	4.25	7.36	-37.28	2	1	1	17	258.819	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.25	6.04	-3.56	1	1	0	12	257.811	3	↓ MOL2 SDF SMILES Flexibase

35497942

Analogs

35497944
43639863
43639864

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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)	4.10	7.66	-37.58	2	1	1	17	258.819	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.10	6.31	-3.56	1	1	0	12	257.811	3	↓ MOL2 SDF SMILES Flexibase

35497944

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43639863
43639864
35497942

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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)	4.10	7.66	-37.55	2	1	1	17	258.819	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.10	6.31	-3.48	1	1	0	12	257.811	3	↓ MOL2 SDF SMILES Flexibase

35497962

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35497964

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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)	4.81	7.56	-41.44	2	1	1	17	323.688	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.81	6.22	-3.49	1	1	0	12	322.68	3	↓ MOL2 SDF SMILES Flexibase

35497964

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35497962

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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)	4.81	7.56	-41.43	2	1	1	17	323.688	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.81	6.23	-3.42	1	1	0	12	322.68	3	↓ MOL2 SDF SMILES Flexibase

35497970

Analogs

35497972

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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)	3.87	6.83	-37.78	2	1	1	17	244.792	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.87	5.49	-3.33	1	1	0	12	243.784	3	↓ MOL2 SDF SMILES Flexibase

35497972

Analogs

35497970

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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)	3.87	6.83	-37.77	2	1	1	17	244.792	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.87	5.5	-3.25	1	1	0	12	243.784	3	↓ MOL2 SDF SMILES Flexibase

51171377

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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)	4.30	5.36	-3.51	2	1	0	26	264.202	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.30	5.7	-47.14	3	1	1	28	265.21	2	↓ MOL2 SDF SMILES Flexibase

51171545

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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)	4.68	7.45	-41.31	2	1	1	17	279.237	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.68	6.11	-3.4	1	1	0	12	278.229	3	↓ MOL2 SDF SMILES Flexibase

51171670

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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)	5.05	8.29	-39.71	2	1	1	17	293.264	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.05	7.05	-3.28	1	1	0	12	292.256	4	↓ MOL2 SDF SMILES Flexibase

12401172

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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)	4.93	2.54	-103.44	0	6	-2	114	462.589	14	↓ MOL2 SDF SMILES Flexibase

26146836

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26146844

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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)	3.26	3.69	-12.57	3	4	0	67	282.39	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.26	4.36	-43.91	2	4	-1	69	281.382	4	↓ MOL2 SDF SMILES Flexibase

26146844

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26146836

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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)	3.26	3.69	-12.81	3	4	0	67	282.39	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.26	4.36	-43.52	2	4	-1	69	281.382	4	↓ MOL2 SDF SMILES Flexibase

61377104

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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)	3.09	6.95	-35.28	2	3	1	26	311.496	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.09	4.54	-5.22	1	3	0	24	310.488	9	↓ MOL2 SDF SMILES Flexibase

61377108

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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)	3.89	7.61	-36.02	2	3	1	26	345.941	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.89	5.19	-4.43	1	3	0	24	344.933	9	↓ MOL2 SDF SMILES Flexibase

61377110

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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)	3.89	7.57	-36.8	2	3	1	26	345.941	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.89	5.16	-4.97	1	3	0	24	344.933	9	↓ MOL2 SDF SMILES Flexibase

63099564

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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)	4.27	6.96	-4.56	1	1	0	12	291.363	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.27	8.18	-40.51	2	1	1	17	292.371	6	↓ MOL2 SDF SMILES Flexibase

63099565

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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)	5.07	7.58	-4.56	1	1	0	12	325.808	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.07	8.8	-44.07	2	1	1	17	326.816	6	↓ MOL2 SDF SMILES Flexibase

63099566

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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)	5.07	7.61	-4.3	1	1	0	12	325.808	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.07	8.8	-44.1	2	1	1	17	326.816	6	↓ MOL2 SDF SMILES Flexibase

69767918

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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	7.1	-4.46	1	1	0	12	247.388	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.50	8.32	-37.16	2	1	1	17	248.396	5	↓ MOL2 SDF SMILES Flexibase

70117369

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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)	4.84	7.99	-3.77	1	1	0	12	295.86	4	↓ MOL2 SDF SMILES Flexibase

70117370

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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)	4.84	7.94	-3.06	1	1	0	12	295.86	4	↓ MOL2 SDF SMILES Flexibase

70117551

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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)	4.04	7.31	-3.64	1	1	0	12	261.415	4	↓ MOL2 SDF SMILES Flexibase

37183948

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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)	1.80	2.05	-10.58	3	3	0	55	252.364	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.80	3.27	-38.89	4	3	1	60	253.372	5	↓ MOL2 SDF SMILES Flexibase

37183949

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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	2.67	-10.79	3	3	0	55	286.809	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	3.89	-42.57	4	3	1	60	287.817	5	↓ MOL2 SDF SMILES Flexibase

37183950

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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)	2.61	2.71	-11.27	3	3	0	55	286.809	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	3.89	-42.58	4	3	1	60	287.817	5	↓ MOL2 SDF SMILES Flexibase

37184109

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45692977
45692980
22108744
22128737

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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)	3.10	7.14	-35.44	2	2	1	16	267.443	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.10	4.64	-3.6	1	2	0	15	266.435	6	↓ MOL2 SDF SMILES Flexibase

37184110

Analogs

45692985
45692988
45692990
45692993
22128771

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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	7.77	-36.87	2	2	1	16	301.888	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.90	5.29	-3.34	1	2	0	15	300.88	6	↓ MOL2 SDF SMILES Flexibase

37184111

Analogs

45692985
45692988
45692990
45692993
22128771

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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	7.73	-37.01	2	2	1	16	301.888	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.90	5.26	-3.17	1	2	0	15	300.88	6	↓ MOL2 SDF SMILES Flexibase

37184502

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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)	4.00	6.31	-5.37	1	1	0	12	277.336	5	↓ MOL2 SDF SMILES Flexibase

37184503

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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)	4.80	6.9	-5.63	1	1	0	12	311.781	5	↓ MOL2 SDF SMILES Flexibase

37184504

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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)	4.80	6.93	-5.66	1	1	0	12	311.781	5	↓ MOL2 SDF SMILES Flexibase

37184894

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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)	3.23	6.29	-4.91	1	1	0	12	233.361	4	↓ MOL2 SDF SMILES Flexibase

37184895

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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)	4.03	6.96	-4.92	1	1	0	12	267.806	4	↓ MOL2 SDF SMILES Flexibase

37184896

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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)	4.03	6.92	-4.84	1	1	0	12	267.806	4	↓ MOL2 SDF SMILES Flexibase

37185027

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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	6.39	-3.34	1	1	0	12	235.377	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.72	7.6	-33.16	2	1	1	17	236.385	5	↓ MOL2 SDF SMILES Flexibase

37185028

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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)	4.52	7.02	-3.05	1	1	0	12	269.822	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.52	8.22	-36.54	2	1	1	17	270.83	5	↓ MOL2 SDF SMILES Flexibase

37185029

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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)	4.52	6.99	-3.06	1	1	0	12	269.822	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.52	8.22	-36.06	2	1	1	17	270.83	5	↓ MOL2 SDF SMILES Flexibase

37186275

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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)	3.75	7.58	-30.34	2	1	1	17	238.401	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.75	6.51	-3.09	1	1	0	12	237.393	4	↓ MOL2 SDF SMILES Flexibase

37186276

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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)	4.55	8.2	-33.31	2	1	1	17	272.846	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.55	7.03	-2.74	1	1	0	12	271.838	4	↓ MOL2 SDF SMILES Flexibase

37186277

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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)	4.55	8.2	-33.35	2	1	1	17	272.846	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.55	7.14	-2.81	1	1	0	12	271.838	4	↓ MOL2 SDF SMILES Flexibase

37186392

Analogs

42894687
44691578
44691579
44694319

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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)	3.06	4.97	-4	1	2	0	21	253.392	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.06	6.18	-31.43	2	2	1	26	254.4	6	↓ MOL2 SDF SMILES Flexibase

37186393

Analogs

44691581
44691582
44691584
44691586
44694321

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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)	3.86	5.62	-4.67	1	2	0	21	287.837	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.86	6.8	-37.41	2	2	1	26	288.845	6	↓ MOL2 SDF SMILES Flexibase

37186394

Analogs

44691581
44691582
44691584
44691586
44694321

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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)	3.86	5.59	-3.7	1	2	0	21	287.837	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.86	6.8	-34.66	2	2	1	26	288.845	6	↓ MOL2 SDF SMILES Flexibase

37186599

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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)	4.28	8.37	-30.03	2	1	1	17	252.428	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.28	7.45	-2.81	1	1	0	12	251.42	5	↓ MOL2 SDF SMILES Flexibase

37186600

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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)	4.28	8.05	-30.85	2	1	1	17	252.428	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.28	7.17	-2.95	1	1	0	12	251.42	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 12867
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 = 12867 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=12867&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": "12867"        

    });
</script>

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