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ZINC Item

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36532669

Analogs

3872620

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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)	1.71	4.52	-9	3	7	0	113	410.507	3	↓ MOL2 SDF SMILES Flexibase

14253504

Analogs

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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)	2.19	8.38	-14.06	2	11	0	141	595.73	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	10.66	-52.83	3	11	1	142	596.738	11	↓ MOL2 SDF SMILES Flexibase

40655686

Analogs

42965050
42965052
42965054
42965056

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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)	1.71	3.72	-7.43	3	9	0	126	509.64	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.71	6.15	-40.19	4	9	1	127	510.648	5	↓ MOL2 SDF SMILES Flexibase

40655688

Analogs

42965050
42965052
42965054
42965056

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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)	1.71	3.7	-7.49	3	9	0	126	509.64	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.71	6.14	-39.33	4	9	1	127	510.648	5	↓ MOL2 SDF SMILES Flexibase

40655690

Analogs

42965050
42965052
42965054
42965056

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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)	1.71	3.54	-8.92	3	9	0	126	509.64	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.71	6.18	-40.98	4	9	1	127	510.648	5	↓ MOL2 SDF SMILES Flexibase

40655692

Analogs

42965050
42965052
42965054
42965056

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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)	1.71	3.55	-8.6	3	9	0	126	509.64	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.71	6.03	-41.07	4	9	1	127	510.648	5	↓ MOL2 SDF SMILES Flexibase

40655769

Analogs

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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)	2.47	6.17	-37.94	5	8	1	130	482.638	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	4.94	-6.86	4	8	0	125	481.63	6	↓ MOL2 SDF SMILES Flexibase

40655771

Analogs

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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)	2.47	5.96	-42.19	5	8	1	130	482.638	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	4.72	-9.39	4	8	0	125	481.63	6	↓ MOL2 SDF SMILES Flexibase

40655773

Analogs

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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)	2.47	5.67	-42	5	8	1	130	482.638	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	4.46	-7.28	4	8	0	125	481.63	6	↓ MOL2 SDF SMILES Flexibase

40655775

Analogs

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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)	2.47	5.75	-42.73	5	8	1	130	482.638	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	4.55	-8.3	4	8	0	125	481.63	6	↓ MOL2 SDF SMILES Flexibase

40655904

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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	8.55	-37.2	4	8	1	118	522.703	5	↓ MOL2 SDF SMILES Flexibase

40655906

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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	8.64	-36.18	4	8	1	118	522.703	5	↓ MOL2 SDF SMILES Flexibase

40655907

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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	8.68	-36.39	4	8	1	118	522.703	5	↓ MOL2 SDF SMILES Flexibase

40655967

Analogs

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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)	2.68	9.58	-41.7	4	8	1	118	508.676	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	7.43	-6.08	3	8	0	117	507.668	5	↓ MOL2 SDF SMILES Flexibase

40655969

Analogs

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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)	2.68	9.27	-42.83	4	8	1	118	508.676	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	7.12	-7.53	3	8	0	117	507.668	5	↓ MOL2 SDF SMILES Flexibase

40655971

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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)	2.68	8.5	-46.42	4	8	1	118	508.676	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	6.34	-7.92	3	8	0	117	507.668	5	↓ MOL2 SDF SMILES Flexibase

40655973

Analogs

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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)	2.68	8.86	-44.05	4	8	1	118	508.676	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	6.71	-7.92	3	8	0	117	507.668	5	↓ MOL2 SDF SMILES Flexibase

40656115

Analogs

42967309
42967311
42967313
42967315

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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)	1.61	4.75	-11.6	3	9	0	126	523.667	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.61	7.02	-45.49	4	9	1	127	524.675	7	↓ MOL2 SDF SMILES Flexibase

40656117

Analogs

42967309
42967311
42967313
42967315

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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)	1.61	4.49	-9.46	3	9	0	126	523.667	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.61	6.75	-44.72	4	9	1	127	524.675	7	↓ MOL2 SDF SMILES Flexibase

40656119

Analogs

42967309
42967311
42967313
42967315

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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)	1.61	4.58	-10.65	3	9	0	126	523.667	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.61	6.84	-45.61	4	9	1	127	524.675	7	↓ MOL2 SDF SMILES Flexibase

40656159

Analogs

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Popular Name: LS-92359 LS-92359

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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)	1.71	4.59	-6.94	3	9	0	126	509.64	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.71	7	-40.08	4	9	1	127	510.648	5	↓ MOL2 SDF SMILES Flexibase

40656161

Analogs

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Popular Name: LS-92359 LS-92359

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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)	1.71	4.52	-6.84	3	9	0	126	509.64	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.71	7.05	-39.6	4	9	1	127	510.648	5	↓ MOL2 SDF SMILES Flexibase

40656163

Analogs

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Popular Name: LS-92359 LS-92359

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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)	1.71	4.43	-8.17	3	9	0	126	509.64	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.71	6.99	-40.81	4	9	1	127	510.648	5	↓ MOL2 SDF SMILES Flexibase

40656165

Analogs

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Popular Name: LS-92359 LS-92359

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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)	1.71	4.35	-8.14	3	9	0	126	509.64	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.71	6.83	-40.19	4	9	1	127	510.648	5	↓ MOL2 SDF SMILES Flexibase

40662127

Analogs

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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)	3.44	9.4	-37.97	4	8	1	118	522.703	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.44	7.19	-6.71	3	8	0	117	521.695	6	↓ MOL2 SDF SMILES Flexibase

40662130

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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)	3.44	9.15	-42.14	4	8	1	118	522.703	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.44	6.74	-9.12	3	8	0	117	521.695	6	↓ MOL2 SDF SMILES Flexibase

40662133

Analogs

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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)	3.44	8.94	-42.16	4	8	1	118	522.703	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.44	6.72	-7.21	3	8	0	117	521.695	6	↓ MOL2 SDF SMILES Flexibase

40662136

Analogs

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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)	3.44	9.03	-43.12	4	8	1	118	522.703	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.44	6.82	-8.24	3	8	0	117	521.695	6	↓ MOL2 SDF SMILES Flexibase

40662367

Analogs

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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)	1.42	5.86	-38.48	4	9	1	121	509.664	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.42	3.48	-7.5	3	9	0	120	508.656	5	↓ MOL2 SDF SMILES Flexibase

40662369

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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)	1.42	5.65	-41.23	4	9	1	121	509.664	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.42	3.26	-10.25	3	9	0	120	508.656	5	↓ MOL2 SDF SMILES Flexibase

40662372

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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)	1.42	5.4	-40.72	4	9	1	121	509.664	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.42	3.02	-8.16	3	9	0	120	508.656	5	↓ MOL2 SDF SMILES Flexibase

40662375

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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)	1.42	5.49	-41.61	4	9	1	121	509.664	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.42	3.11	-9.19	3	9	0	120	508.656	5	↓ MOL2 SDF SMILES Flexibase

40662682

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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)	1.66	7.22	-38.06	4	9	1	121	537.718	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.66	4.85	-8.13	3	9	0	120	536.71	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.66	7.11	-40.07	4	9	1	121	537.718	7	↓ MOL2 SDF SMILES Flexibase

40662685

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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)	1.66	7	-41	4	9	1	121	537.718	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.66	4.63	-11.02	3	9	0	120	536.71	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.66	6.88	-43.93	4	9	1	121	537.718	7	↓ MOL2 SDF SMILES Flexibase

40662688

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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)	1.66	6.74	-40.06	4	9	1	121	537.718	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.66	4.36	-8.79	3	9	0	120	536.71	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.66	6.62	-43.13	4	9	1	121	537.718	7	↓ MOL2 SDF SMILES Flexibase

40662691

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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)	1.66	6.82	-40.85	4	9	1	121	537.718	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.66	4.45	-9.98	3	9	0	120	536.71	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.66	6.71	-43.94	4	9	1	121	537.718	7	↓ MOL2 SDF SMILES Flexibase

40663051

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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)	1.34	3.95	-10.68	3	9	0	126	509.64	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.34	6.22	-46.71	4	9	1	127	510.648	6	↓ MOL2 SDF SMILES Flexibase

40663053

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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)	1.34	3.69	-8.66	3	9	0	126	509.64	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.34	5.96	-45.82	4	9	1	127	510.648	6	↓ MOL2 SDF SMILES Flexibase

40663055

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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)	1.34	3.77	-9.69	3	9	0	126	509.64	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.34	6.05	-46.94	4	9	1	127	510.648	6	↓ MOL2 SDF SMILES Flexibase

40663092

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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)	0.56	4.43	-47.81	5	9	1	138	510.648	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.56	2.3	-11.1	4	9	0	137	509.64	5	↓ MOL2 SDF SMILES Flexibase

40663094

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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)	0.56	4.36	-50.15	5	9	1	138	510.648	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.56	2.21	-10.99	4	9	0	137	509.64	5	↓ MOL2 SDF SMILES Flexibase

40663096

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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)	0.56	4.63	-45.67	5	9	1	138	510.648	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.56	2.48	-9.2	4	9	0	137	509.64	5	↓ MOL2 SDF SMILES Flexibase

40663266

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33882641

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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)	1.38	3.4	-10.7	3	9	0	126	495.613	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.38	5.58	-44.97	4	9	1	127	496.621	5	↓ MOL2 SDF SMILES Flexibase

40663267

Analogs

33882641

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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)	1.38	3.16	-8.67	3	9	0	126	495.613	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.38	5.35	-44.76	4	9	1	127	496.621	5	↓ MOL2 SDF SMILES Flexibase

38595287

Analogs

39953584

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Popular Name: Adehl Adehl

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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	9.84	-50.52	3	9	1	124	510.648	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.20	7.37	-11.69	2	9	0	123	509.64	8	↓ MOL2 SDF SMILES Flexibase

38600366

Analogs

38600368
38600370
38600371
34610456
34610458

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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)	1.85	5.43	-8.46	3	8	0	123	440.533	5	↓ MOL2 SDF SMILES Flexibase

38600368

Analogs

38600370
38600371
34610456
34610458
34610459

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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)	1.85	5.28	-8.58	3	8	0	123	440.533	5	↓ MOL2 SDF SMILES Flexibase

38600370

Analogs

38600371
34610456
34610458
34610459
34610460

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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)	1.85	5.03	-7.93	3	8	0	123	440.533	5	↓ MOL2 SDF SMILES Flexibase

38600371

Analogs

34610456
34610458
34610459
34610460
34610461

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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)	1.85	5.1	-7.43	3	8	0	123	440.533	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 94280
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 = 94280 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=94280&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": "94280"        

    });
</script>

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