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20125060

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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)	1.95	4.3	-14.91	3	4	0	68	277.327	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.95	4.65	-38.86	4	4	1	69	278.335	4	↓ MOL2 SDF SMILES Flexibase

19995931

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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)	4.21	8.72	-6.51	1	2	0	25	282.774	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.21	9.08	-33.48	2	2	1	26	283.782	3	↓ MOL2 SDF SMILES Flexibase

36138475

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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)	2.97	8.03	-11.58	1	3	0	49	277.302	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.97	8.38	-37.61	2	3	1	50	278.31	3	↓ MOL2 SDF SMILES Flexibase

36974119

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14901458

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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)	4.41	9.91	-6.49	1	2	0	25	276.383	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.41	10.26	-30.79	2	2	1	26	277.391	5	↓ MOL2 SDF SMILES Flexibase

37069799

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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)	3.92	8.16	-7.13	1	2	0	25	286.737	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.92	8.52	-35.8	2	2	1	26	287.745	3	↓ MOL2 SDF SMILES Flexibase

37071997

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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)	3.64	8.71	-8.82	1	3	0	49	338.208	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.64	9.07	-37.9	2	3	1	50	339.216	3	↓ MOL2 SDF SMILES Flexibase

37105134

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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	9.27	-6.01	1	2	0	25	394.643	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.84	9.62	-32.31	2	2	1	26	395.651	3	↓ MOL2 SDF SMILES Flexibase

69502181

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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)	2.38	7.25	-38.81	3	3	1	44	278.379	4	↓ MOL2 SDF SMILES Flexibase

69502182

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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)	2.38	7.91	-40.94	3	3	1	44	278.379	4	↓ MOL2 SDF SMILES Flexibase

69502901

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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)	3.12	8.07	-10.58	1	3	0	49	259.312	3	↓ MOL2 SDF SMILES Flexibase

69502902

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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)	3.12	8.06	-10.58	1	3	0	49	259.312	3	↓ MOL2 SDF SMILES Flexibase

69502908

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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)	3.57	8.74	-10.59	1	3	0	49	273.339	3	↓ MOL2 SDF SMILES Flexibase

69502909

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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)	3.57	8.74	-10.61	1	3	0	49	273.339	3	↓ MOL2 SDF SMILES Flexibase

69502914

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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)	3.28	8.13	-11.28	1	3	0	49	277.302	3	↓ MOL2 SDF SMILES Flexibase

69502915

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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)	3.28	8.13	-11.23	1	3	0	49	277.302	3	↓ MOL2 SDF SMILES Flexibase

69502920

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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)	3.80	8.58	-10.59	1	3	0	49	293.757	3	↓ MOL2 SDF SMILES Flexibase

69502922

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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)	3.80	8.58	-10.58	1	3	0	49	293.757	3	↓ MOL2 SDF SMILES Flexibase

69502927

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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)	3.93	8.68	-10.52	1	3	0	49	338.208	3	↓ MOL2 SDF SMILES Flexibase

69502928

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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)	3.93	8.68	-10.52	1	3	0	49	338.208	3	↓ MOL2 SDF SMILES Flexibase

69502938

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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)	3.54	8.73	-10.6	1	3	0	49	273.339	3	↓ MOL2 SDF SMILES Flexibase

69502939

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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)	3.54	8.72	-10.58	1	3	0	49	273.339	3	↓ MOL2 SDF SMILES Flexibase

69502946

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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	8.13	-10.3	1	3	0	49	277.302	3	↓ MOL2 SDF SMILES Flexibase

69502948

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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	8.13	-10.32	1	3	0	49	277.302	3	↓ MOL2 SDF SMILES Flexibase

69502955

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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)	3.77	8.58	-9.92	1	3	0	49	293.757	3	↓ MOL2 SDF SMILES Flexibase

69502956

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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)	3.77	8.58	-9.92	1	3	0	49	293.757	3	↓ MOL2 SDF SMILES Flexibase

69502964

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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	8.68	-9.84	1	3	0	49	338.208	3	↓ MOL2 SDF SMILES Flexibase

69502966

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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	8.68	-9.84	1	3	0	49	338.208	3	↓ MOL2 SDF SMILES Flexibase

69502972

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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)	3.52	8.87	-10.65	1	3	0	49	273.339	3	↓ MOL2 SDF SMILES Flexibase

69502973

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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)	3.52	8.86	-10.63	1	3	0	49	273.339	3	↓ MOL2 SDF SMILES Flexibase

69502981

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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)	3.75	8.65	-9.45	1	3	0	49	293.757	3	↓ MOL2 SDF SMILES Flexibase

69502983

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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)	3.75	8.64	-9.48	1	3	0	49	293.757	3	↓ MOL2 SDF SMILES Flexibase

69502988

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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)	3.88	8.79	-9.46	1	3	0	49	338.208	3	↓ MOL2 SDF SMILES Flexibase

69502990

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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)	3.88	8.78	-9.49	1	3	0	49	338.208	3	↓ MOL2 SDF SMILES Flexibase

69502995

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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)	3.23	8.16	-10	1	3	0	49	277.302	3	↓ MOL2 SDF SMILES Flexibase

69502997

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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)	3.23	8.15	-10.02	1	3	0	49	277.302	3	↓ MOL2 SDF SMILES Flexibase

69503058

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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)	2.07	5.05	-11.19	3	4	0	68	277.327	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.07	5.39	-42.91	4	4	1	69	278.335	4	↓ MOL2 SDF SMILES Flexibase

69503059

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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)	2.07	5.03	-11.18	3	4	0	68	277.327	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.07	4.59	-38.28	4	4	1	69	278.335	4	↓ MOL2 SDF SMILES Flexibase

69503357

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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)	2.58	8.46	-62.42	1	4	-1	65	277.303	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.58	8.86	-46.94	2	4	0	66	278.311	4	↓ MOL2 SDF SMILES Flexibase

69503359

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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)	2.58	8.53	-61.57	1	4	-1	65	277.303	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.58	8.9	-46.45	2	4	0	66	278.311	4	↓ MOL2 SDF SMILES Flexibase

69504652

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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)	3.15	5.83	-7.96	2	3	0	45	278.355	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.15	6.18	-34.85	3	3	1	46	279.363	4	↓ MOL2 SDF SMILES Flexibase

69504654

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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)	3.15	5.84	-7.96	2	3	0	45	278.355	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.15	6.19	-34.89	3	3	1	46	279.363	4	↓ MOL2 SDF SMILES Flexibase

69504661

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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)	2.70	5.16	-7.84	2	3	0	45	264.328	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.70	5.51	-34.92	3	3	1	46	265.336	4	↓ MOL2 SDF SMILES Flexibase

69504664

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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)	2.70	5.16	-7.87	2	3	0	45	264.328	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.70	5.52	-34.9	3	3	1	46	265.336	4	↓ MOL2 SDF SMILES Flexibase

69504676

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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)	3.10	5.94	-8.05	2	3	0	45	278.355	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.10	6.3	-35.11	3	3	1	46	279.363	4	↓ MOL2 SDF SMILES Flexibase

69504680

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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)	3.10	5.94	-8.04	2	3	0	45	278.355	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.10	6.3	-35.04	3	3	1	46	279.363	4	↓ MOL2 SDF SMILES Flexibase

69504687

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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)	3.33	5.74	-7.99	2	3	0	45	298.773	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.33	6.09	-36.99	3	3	1	46	299.781	4	↓ MOL2 SDF SMILES Flexibase

69504691

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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)	3.33	5.74	-7.95	2	3	0	45	298.773	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.33	6.1	-36.99	3	3	1	46	299.781	4	↓ MOL2 SDF SMILES Flexibase

69504701

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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)	3.36	5.66	-7.52	2	3	0	45	298.773	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.36	6.02	-37.24	3	3	1	46	299.781	4	↓ MOL2 SDF SMILES Flexibase

69504704

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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)	3.36	5.68	-7.52	2	3	0	45	298.773	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.36	6.04	-37.19	3	3	1	46	299.781	4	↓ MOL2 SDF SMILES Flexibase

69504714

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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)	2.87	5.21	-8.08	2	3	0	45	282.318	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.87	5.57	-37.56	3	3	1	46	283.326	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 24345
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 = 24345 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=24345&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": "24345"        

    });
</script>

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