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)	2.02	7.52	-7.62	0	2	0	30	211.264	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.02	7.91	-37.41	1	2	1	31	212.272	2	↓ MOL2 SDF SMILES Flexibase

69050772

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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)	2.02	7.67	-11.5	0	2	0	30	211.264	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.02	8.04	-31.61	1	2	1	31	212.272	2	↓ MOL2 SDF SMILES Flexibase

69050773

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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)	2.02	7.67	-11.62	0	2	0	30	211.264	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.02	8.04	-31.3	1	2	1	31	212.272	2	↓ MOL2 SDF SMILES Flexibase

69050774

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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)	2.02	7.62	-8.48	0	2	0	30	211.264	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.02	8	-32.24	1	2	1	31	212.272	2	↓ MOL2 SDF SMILES Flexibase

69050775

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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)	1.68	5.6	-33.66	3	2	1	41	213.304	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.68	5.98	-89.64	4	2	2	42	214.312	2	↓ MOL2 SDF SMILES Flexibase

69050777

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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)	1.68	5.2	-44.12	3	2	1	41	213.304	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.68	5.57	-87.84	4	2	2	42	214.312	2	↓ MOL2 SDF SMILES Flexibase

69050779

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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)	1.68	6.02	-43.3	3	2	1	41	213.304	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.68	6.38	-95.06	4	2	2	42	214.312	2	↓ MOL2 SDF SMILES Flexibase

69050780

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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)	1.68	5.82	-38.49	3	2	1	41	213.304	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.68	6.18	-99.89	4	2	2	42	214.312	2	↓ MOL2 SDF SMILES Flexibase

69050939

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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)	1.72	7.51	-52.11	0	3	-1	53	212.228	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.72	7.88	-51.74	1	3	0	54	213.236	2	↓ MOL2 SDF SMILES Flexibase

69050941

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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)	1.72	7.74	-58.18	0	3	-1	53	212.228	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.72	8.11	-50.94	1	3	0	54	213.236	2	↓ MOL2 SDF SMILES Flexibase

69050943

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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)	1.72	7.74	-58.48	0	3	-1	53	212.228	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.72	8.1	-52.57	1	3	0	54	213.236	2	↓ MOL2 SDF SMILES Flexibase

69050945

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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)	1.72	7.46	-51.24	0	3	-1	53	212.228	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.72	7.83	-50.75	1	3	0	54	213.236	2	↓ MOL2 SDF SMILES Flexibase

69051056

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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)	2.26	6.79	-40.39	2	2	1	29	213.304	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.26	7.16	-84.92	3	2	2	31	214.312	3	↓ MOL2 SDF SMILES Flexibase

69051058

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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)	2.26	7.04	-39.88	2	2	1	29	213.304	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.26	7.4	-86.93	3	2	2	31	214.312	3	↓ MOL2 SDF SMILES Flexibase

69051060

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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)	2.26	7.04	-39.89	2	2	1	29	213.304	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.26	7.4	-86.97	3	2	2	31	214.312	3	↓ MOL2 SDF SMILES Flexibase

69051061

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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)	2.26	6.79	-40.48	2	2	1	29	213.304	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.26	7.16	-84.93	3	2	2	31	214.312	3	↓ MOL2 SDF SMILES Flexibase

69505530

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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)	2.29	7.64	-39.19	2	2	1	29	227.331	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.29	8.01	-84.83	3	2	2	31	228.339	4	↓ MOL2 SDF SMILES Flexibase

69505534

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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)	2.29	7.89	-38.83	2	2	1	29	227.331	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.29	8.25	-87.12	3	2	2	31	228.339	4	↓ MOL2 SDF SMILES Flexibase

69505535

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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)	2.29	7.89	-38.83	2	2	1	29	227.331	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.29	8.25	-87.11	3	2	2	31	228.339	4	↓ MOL2 SDF SMILES Flexibase

69505539

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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)	2.29	7.64	-39.27	2	2	1	29	227.331	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.29	8.01	-84.81	3	2	2	31	228.339	4	↓ MOL2 SDF SMILES Flexibase

69505541

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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)	2.93	8.16	-37.79	2	2	1	29	241.358	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.93	8.54	-83.86	3	2	2	31	242.366	4	↓ MOL2 SDF SMILES Flexibase

69505544

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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)	2.93	8.41	-37.74	2	2	1	29	241.358	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.93	8.78	-86.47	3	2	2	31	242.366	4	↓ MOL2 SDF SMILES Flexibase

69505545

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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)	2.93	8.41	-37.61	2	2	1	29	241.358	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.93	8.78	-86.09	3	2	2	31	242.366	4	↓ MOL2 SDF SMILES Flexibase

69505548

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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)	2.93	8.17	-38.18	2	2	1	29	241.358	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.93	8.53	-84.08	3	2	2	31	242.366	4	↓ MOL2 SDF SMILES Flexibase

69505573

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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)	3.45	8.59	-36.62	2	2	1	29	255.385	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.45	8.96	-82.89	3	2	2	31	256.393	4	↓ MOL2 SDF SMILES Flexibase

69505576

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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)	3.45	8.84	-36.34	2	2	1	29	255.385	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.45	9.21	-85.25	3	2	2	31	256.393	4	↓ MOL2 SDF SMILES Flexibase

69505582

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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)	3.45	8.84	-36.36	2	2	1	29	255.385	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.45	9.21	-85.21	3	2	2	31	256.393	4	↓ MOL2 SDF SMILES Flexibase

69505584

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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)	3.45	8.59	-36.65	2	2	1	29	255.385	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.45	8.96	-83	3	2	2	31	256.393	4	↓ MOL2 SDF SMILES Flexibase

69505602

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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)	1.90	6.77	-38.6	2	3	1	39	257.357	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.90	7.15	-85.44	3	3	2	40	258.365	6	↓ MOL2 SDF SMILES Flexibase

69505605

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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)	1.90	7.03	-39.26	2	3	1	39	257.357	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.90	7.39	-87.23	3	3	2	40	258.365	6	↓ MOL2 SDF SMILES Flexibase

69505610

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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)	1.90	7.03	-38.66	2	3	1	39	257.357	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.90	7.39	-88.17	3	3	2	40	258.365	6	↓ MOL2 SDF SMILES Flexibase

69505617

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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)	1.90	6.77	-39.89	2	3	1	39	257.357	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.90	7.15	-84.79	3	3	2	40	258.365	6	↓ MOL2 SDF SMILES Flexibase

69505623

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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)	0.23	2.2	-34.51	4	3	1	61	229.303	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.23	2.57	-91.79	5	3	2	62	230.311	3	↓ MOL2 SDF SMILES Flexibase

69505626

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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)	0.23	2.25	-38.61	4	3	1	61	229.303	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.23	2.61	-100.79	5	3	2	62	230.311	3	↓ MOL2 SDF SMILES Flexibase

69505629

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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)	0.23	2.27	-38.31	4	3	1	61	229.303	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.23	2.64	-100.25	5	3	2	62	230.311	3	↓ MOL2 SDF SMILES Flexibase

69505640

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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)	0.23	2.19	-34.53	4	3	1	61	229.303	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.23	2.55	-91.73	5	3	2	62	230.311	3	↓ MOL2 SDF SMILES Flexibase

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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 = 216346 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=216346&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": "216346"        

    });
</script>

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