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)	1.17	5.13	-41.57	2	4	1	47	209.317	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.17	3.78	-7.26	1	4	0	43	208.309	3	↓ MOL2 SDF SMILES Flexibase

54699108

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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)	1.17	5.15	-41.38	2	4	1	47	209.317	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.17	3.9	-7.87	1	4	0	43	208.309	3	↓ MOL2 SDF SMILES Flexibase

54699111

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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)	0.36	4.14	-52.38	3	4	1	58	209.317	3	↓ MOL2 SDF SMILES Flexibase

54699112

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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)	0.36	4.14	-52.73	3	4	1	58	209.317	3	↓ MOL2 SDF SMILES Flexibase

54699114

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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	5.43	-8.29	2	4	0	57	166.228	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.75	6.06	-28.5	3	4	1	58	167.236	1	↓ MOL2 SDF SMILES Flexibase

54699119

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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)	-1.20	3.32	-49.36	3	5	1	68	239.343	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.20	2.99	-9.18	2	5	0	66	238.335	5	↓ MOL2 SDF SMILES Flexibase

54699120

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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)	-1.20	3.34	-48.91	3	5	1	68	239.343	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.20	3.03	-7.89	2	5	0	66	238.335	5	↓ MOL2 SDF SMILES Flexibase

54699130

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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)	2.30	5.49	-47.32	3	4	1	58	237.371	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.30	5.3	-6.34	2	4	0	57	236.363	4	↓ MOL2 SDF SMILES Flexibase

54699131

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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)	2.30	5.5	-47.62	3	4	1	58	237.371	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.30	5.26	-6.52	2	4	0	57	236.363	4	↓ MOL2 SDF SMILES Flexibase

54699132

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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)	-0.02	5.04	-46.74	3	4	1	58	223.344	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.02	4.71	-7.56	2	4	0	57	222.336	4	↓ MOL2 SDF SMILES Flexibase

54699133

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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)	-0.02	5.05	-46.49	3	4	1	58	223.344	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.02	4.74	-6.31	2	4	0	57	222.336	4	↓ MOL2 SDF SMILES Flexibase

54699149

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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)	1.28	6.23	-43.16	2	4	1	47	223.344	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.28	5.03	-6.44	1	4	0	43	222.336	4	↓ MOL2 SDF SMILES Flexibase

54699150

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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)	1.69	6.95	-46.46	2	4	1	47	237.371	5	↓ MOL2 SDF SMILES Flexibase

54699152

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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)	1.96	7.73	-46.03	2	4	1	47	251.398	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.96	8.3	-95.51	3	4	2	49	252.406	6	↓ MOL2 SDF SMILES Flexibase

54699154

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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)	2.20	7.38	-45.33	2	4	1	47	251.398	5	↓ MOL2 SDF SMILES Flexibase

54699163

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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)	1.82	7.03	-42.38	2	4	1	47	237.371	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.82	5.99	-6.21	1	4	0	43	236.363	5	↓ MOL2 SDF SMILES Flexibase

54699164

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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)	1.82	7.03	-42.13	2	4	1	47	237.371	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.82	5.83	-6.21	1	4	0	43	236.363	5	↓ MOL2 SDF SMILES Flexibase

54699172

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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)	-1.82	0.91	-50.22	4	5	1	79	225.316	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.82	0.61	-8.98	3	5	0	77	224.308	4	↓ MOL2 SDF SMILES Flexibase

54699173

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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)	-1.82	0.93	-49.71	4	5	1	79	225.316	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.82	0.6	-10.36	3	5	0	77	224.308	4	↓ MOL2 SDF SMILES Flexibase

54699174

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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)	1.24	4	-48.06	3	4	1	58	209.317	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.24	3.84	-6.61	2	4	0	57	208.309	2	↓ MOL2 SDF SMILES Flexibase

54699178

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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)	1.59	6.78	-48.95	3	4	1	58	251.398	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.59	7.4	-83.23	4	4	2	60	252.406	7	↓ MOL2 SDF SMILES Flexibase

54699182

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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)	-1.79	1.82	-68.05	3	6	1	93	287.409	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.79	1.48	-21.13	2	6	0	91	286.401	5	↓ MOL2 SDF SMILES Flexibase

54699183

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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)	-1.79	1.83	-67.51	3	6	1	93	287.409	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.79	1.52	-18.68	2	6	0	91	286.401	5	↓ MOL2 SDF SMILES Flexibase

54699195

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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	5.49	-51.33	3	4	1	58	255.411	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.66	5.19	-7.93	2	4	0	57	254.403	5	↓ MOL2 SDF SMILES Flexibase

54699196

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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	5.5	-50.81	3	4	1	58	255.411	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.66	5.17	-9.28	2	4	0	57	254.403	5	↓ MOL2 SDF SMILES Flexibase

54699197

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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)	-1.73	0.9	-50.86	4	5	1	79	225.316	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.73	0.62	-9.09	3	5	0	77	224.308	3	↓ MOL2 SDF SMILES Flexibase

54699198

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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)	-1.73	1.36	-50.81	4	5	1	79	225.316	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.73	1.08	-8.05	3	5	0	77	224.308	3	↓ MOL2 SDF SMILES Flexibase

54699199

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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)	-1.73	1.34	-50.61	4	5	1	79	225.316	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.73	1.01	-9.87	3	5	0	77	224.308	3	↓ MOL2 SDF SMILES Flexibase

54699200

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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)	-1.73	0.93	-50.6	4	5	1	79	225.316	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.73	0.6	-10.77	3	5	0	77	224.308	3	↓ MOL2 SDF SMILES Flexibase

54699203

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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)	-0.34	5.14	-45.52	3	4	1	58	223.344	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.34	4.21	-7.55	2	4	0	57	222.336	3	↓ MOL2 SDF SMILES Flexibase

54699204

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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)	-0.34	4.49	-45.44	3	4	1	58	223.344	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.34	4.82	-5.88	2	4	0	57	222.336	3	↓ MOL2 SDF SMILES Flexibase

54699206

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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)	0.31	4.44	-52.08	3	4	1	58	209.317	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.31	5.06	-99.64	4	4	2	60	210.325	4	↓ MOL2 SDF SMILES Flexibase

54699210

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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)	0.61	4.84	-45.82	2	4	1	47	195.29	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.61	3.41	-6.8	1	4	0	43	194.282	3	↓ MOL2 SDF SMILES Flexibase

54699211

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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)	0.17	5.76	-46.67	3	4	1	58	237.371	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.17	5.43	-7.03	2	4	0	57	236.363	4	↓ MOL2 SDF SMILES Flexibase

54699212

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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)	0.17	5.16	-46.84	3	4	1	58	237.371	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.17	4.86	-7.51	2	4	0	57	236.363	4	↓ MOL2 SDF SMILES Flexibase

54699213

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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)	0.17	5.13	-46.39	3	4	1	58	237.371	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.17	4.86	-6.12	2	4	0	57	236.363	4	↓ MOL2 SDF SMILES Flexibase

54699214

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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)	0.17	5.79	-46.28	3	4	1	58	237.371	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.17	5.46	-5.83	2	4	0	57	236.363	4	↓ MOL2 SDF SMILES Flexibase

54699215

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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)	-2.09	0.17	-42.7	4	5	1	79	211.289	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.09	-0.22	-7.54	3	5	0	77	210.281	3	↓ MOL2 SDF SMILES Flexibase

54699216

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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)	-2.09	0.19	-42.34	4	5	1	79	211.289	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.09	-0.15	-7.76	3	5	0	77	210.281	3	↓ MOL2 SDF SMILES Flexibase

54699238

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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)	1.08	6	-49.52	3	4	1	58	237.371	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.08	6.62	-86.8	4	4	2	60	238.379	6	↓ MOL2 SDF SMILES Flexibase

54699239

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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)	0.19	5.51	-46.5	3	4	1	58	237.371	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.19	5.28	-6.12	2	4	0	57	236.363	4	↓ MOL2 SDF SMILES Flexibase

54699240

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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)	0.19	5.55	-45.98	3	4	1	58	237.371	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.19	5.21	-7.26	2	4	0	57	236.363	4	↓ MOL2 SDF SMILES Flexibase

54699241

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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)	0.24	2.93	-51.42	3	4	1	58	181.263	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.24	2.54	-7.54	2	4	0	57	180.255	2	↓ MOL2 SDF SMILES Flexibase

54699242

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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)	0.04	3.65	-53.74	3	4	1	58	195.29	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.04	3.26	-7.36	2	4	0	57	194.282	3	↓ MOL2 SDF SMILES Flexibase

54699243

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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)	-1.08	3.47	-46.93	3	4	1	58	195.29	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.08	3.16	-7.84	2	4	0	57	194.282	2	↓ MOL2 SDF SMILES Flexibase

54699244

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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)	-1.08	3.48	-46.74	3	4	1	58	195.29	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.08	3.09	-8.51	2	4	0	57	194.282	2	↓ MOL2 SDF SMILES Flexibase

54699261

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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)	1.29	6.35	-47.56	2	4	1	47	223.344	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.29	6.92	-95.28	3	4	2	49	224.352	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 125705
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 = 125705 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=125705&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": "125705"        

    });
</script>

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