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ZINC Item

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69093166

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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)	1.92	6.58	-14.44	2	6	0	90	302.407	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	6.14	-40.69	1	6	-1	89	301.399	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.92	7.81	-46.67	3	6	1	95	303.415	7	↓ MOL2 SDF SMILES Flexibase

69093170

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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)	1.92	6.53	-15.53	2	6	0	90	302.407	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	6.08	-36.11	1	6	-1	89	301.399	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.92	7.61	-42.84	3	6	1	95	303.415	7	↓ MOL2 SDF SMILES Flexibase

69093174

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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	4.9	-14.9	2	6	0	90	274.353	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.04	4.46	-40.93	1	6	-1	89	273.345	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.04	6.21	-48.53	3	6	1	95	275.361	5	↓ MOL2 SDF SMILES Flexibase

69093177

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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	4.86	-15.76	2	6	0	90	274.353	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.04	4.41	-36.33	1	6	-1	89	273.345	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.04	6.04	-45.32	3	6	1	95	275.361	5	↓ MOL2 SDF SMILES Flexibase

69093182

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.67	4.81	-15.68	3	6	0	104	260.326	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.67	4.36	-43.03	2	6	-1	103	259.318	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.67	5.08	-59.48	4	6	1	106	261.334	4	↓ MOL2 SDF SMILES Flexibase

69093185

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.67	4.77	-15.39	3	6	0	104	260.326	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.67	4.33	-40.75	2	6	-1	103	259.318	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.67	5.03	-59.64	4	6	1	106	261.334	4	↓ MOL2 SDF SMILES Flexibase

69093195

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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	5.82	-14.63	2	6	0	90	288.38	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.42	5.38	-40.85	1	6	-1	89	287.372	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.42	7.05	-46.05	3	6	1	95	289.388	6	↓ MOL2 SDF SMILES Flexibase

69093199

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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	5.77	-15.55	2	6	0	90	288.38	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.42	5.32	-36.17	1	6	-1	89	287.372	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.42	6.85	-42.43	3	6	1	95	289.388	6	↓ MOL2 SDF SMILES Flexibase

69093205

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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	6.42	-15.56	2	6	0	90	302.407	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.71	5.98	-43.89	1	6	-1	89	301.399	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.71	7.25	-46.32	3	6	1	95	303.415	6	↓ MOL2 SDF SMILES Flexibase

69093209

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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	6.32	-14.76	2	6	0	90	302.407	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.71	5.88	-37.44	1	6	-1	89	301.399	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.71	7.32	-42.56	3	6	1	95	303.415	6	↓ MOL2 SDF SMILES Flexibase

69189131

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Popular Name: methyl methyl

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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)	1.12	6.18	-15.91	2	7	0	93	307.379	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.12	5.74	-39.61	1	7	-1	91	306.371	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.12	6.98	-42.9	3	7	1	97	308.387	7	↓ MOL2 SDF SMILES Flexibase

69189133

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Popular Name: methyl methyl

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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)	1.12	6.45	-15.74	2	7	0	93	307.379	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.12	6.01	-41.6	1	7	-1	91	306.371	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.12	7.01	-42.5	3	7	1	97	308.387	7	↓ MOL2 SDF SMILES Flexibase

69189135

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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)	-1.48	6.77	-41.2	3	7	0	111	293.352	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.48	5.65	-55.85	2	7	-1	107	292.344	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.48	6.32	-67.78	2	7	-1	110	292.344	6	↓ MOL2 SDF SMILES Flexibase

69189137

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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)	-1.48	6.72	-41.09	3	7	0	111	293.352	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.48	5.55	-56.43	2	7	-1	107	292.344	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.48	6.28	-68.77	2	7	-1	110	292.344	6	↓ MOL2 SDF SMILES Flexibase

69189140

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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)	-0.01	3.1	-57.29	5	7	1	114	293.376	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.01	1.89	-16.87	4	7	0	110	292.368	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.01	2.11	-42.36	3	7	-1	108	291.36	6	↓ MOL2 SDF SMILES Flexibase

69189144

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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)	-0.01	3.13	-57.11	5	7	1	114	293.376	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.01	2.17	-14.12	4	7	0	110	292.368	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.01	2.32	-45.57	3	7	-1	108	291.36	6	↓ MOL2 SDF SMILES Flexibase

69189147

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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)	0.36	3.77	-52.92	5	7	1	114	307.403	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.36	2.78	-13.85	4	7	0	110	306.395	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.36	2.24	-40.85	3	7	-1	108	305.387	7	↓ MOL2 SDF SMILES Flexibase

69189148

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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)	0.36	4.13	-53.12	5	7	1	114	307.403	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.36	3.12	-13.29	4	7	0	110	306.395	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.36	2.58	-39.98	3	7	-1	108	305.387	7	↓ MOL2 SDF SMILES Flexibase

69189150

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Popular Name: methyl methyl

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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)	0.74	5.32	-15.9	3	7	0	107	293.352	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.74	4.88	-39.24	2	7	-1	105	292.344	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.74	5.66	-46.44	4	7	1	108	294.36	6	↓ MOL2 SDF SMILES Flexibase

69189152

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Popular Name: methyl methyl

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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)	0.74	5.34	-15.81	3	7	0	107	293.352	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.74	4.9	-41.63	2	7	-1	105	292.344	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.74	5.62	-46.95	4	7	1	108	294.36	6	↓ MOL2 SDF SMILES Flexibase

69189154

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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	5.57	-43.91	4	7	0	122	279.325	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.85	4.84	-100.58	2	7	-2	119	277.309	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.85	5.12	-70.24	3	7	-1	121	278.317	5	↓ MOL2 SDF SMILES Flexibase

69189156

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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	5.57	-43.98	4	7	0	122	279.325	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.85	4.87	-101.67	2	7	-2	119	277.309	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.85	5.13	-69.28	3	7	-1	121	278.317	5	↓ MOL2 SDF SMILES Flexibase

69189158

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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)	-0.39	1.86	-61.58	6	7	1	125	279.349	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.39	1.59	-14.73	5	7	0	124	278.341	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.39	1.24	-39.98	4	7	-1	122	277.333	5	↓ MOL2 SDF SMILES Flexibase

69189159

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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)	-0.39	1.84	-61.83	6	7	1	125	279.349	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.39	1.66	-16.5	5	7	0	124	278.341	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.39	1.41	-66.05	5	7	0	124	278.341	5	↓ MOL2 SDF SMILES Flexibase

69189161

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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)	1.12	6.25	-15.71	3	7	0	107	307.379	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.12	5.81	-39.08	2	7	-1	105	306.371	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.12	6.58	-45.8	4	7	1	108	308.387	7	↓ MOL2 SDF SMILES Flexibase

69189163

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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)	1.12	6.26	-15.54	3	7	0	107	307.379	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.12	5.82	-41.4	2	7	-1	105	306.371	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.12	6.54	-46.33	4	7	1	108	308.387	7	↓ MOL2 SDF SMILES Flexibase

69189165

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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)	-1.10	7.26	-39.84	3	7	0	111	307.379	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.10	6.81	-55.22	2	7	-1	110	306.371	7	↓ MOL2 SDF SMILES Flexibase

69189167

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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)	-1.10	7.52	-38.73	3	7	0	111	307.379	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.10	7.08	-66.57	2	7	-1	110	306.371	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 272515
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 = 272515 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=272515&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": "272515"        

    });
</script>

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