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ZINC Item

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52920053

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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)	2.32	6.33	-51.94	3	3	1	40	295.472	6	↓ MOL2 SDF SMILES Flexibase

52920055

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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)	2.32	5.6	-51.83	3	3	1	40	295.472	6	↓ MOL2 SDF SMILES Flexibase

52921084

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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)	2.30	6.33	-49.67	3	3	1	40	295.472	6	↓ MOL2 SDF SMILES Flexibase

52921085

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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)	2.30	5.6	-50.44	3	3	1	40	295.472	6	↓ MOL2 SDF SMILES Flexibase

52371019

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42443317

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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)	1.93	8.52	-95.44	3	2	2	21	252.427	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.93	7.08	-35.32	2	2	1	16	251.419	4	↓ MOL2 SDF SMILES Flexibase

52371020

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42443317

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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)	2.31	9.38	-95.26	3	2	2	21	266.454	5	↓ MOL2 SDF SMILES Flexibase

52371021

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42443317

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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)	2.81	10.13	-96.89	3	2	2	21	280.481	6	↓ MOL2 SDF SMILES Flexibase

52371022

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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)	2.61	9.91	-94.85	3	2	2	21	280.481	5	↓ MOL2 SDF SMILES Flexibase

52371024

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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	10.4	-93.65	3	2	2	21	294.508	5	↓ MOL2 SDF SMILES Flexibase

52371025

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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)	3.06	10.82	-97.75	3	2	2	21	294.508	6	↓ MOL2 SDF SMILES Flexibase

52371134

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42443313

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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)	1.96	8.59	-88.83	3	2	2	21	252.427	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.96	7.15	-36.3	2	2	1	16	251.419	4	↓ MOL2 SDF SMILES Flexibase

52371135

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42443313

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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)	2.33	9.45	-88.56	3	2	2	21	266.454	5	↓ MOL2 SDF SMILES Flexibase

52371136

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42443313

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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)	2.84	10.2	-90.04	3	2	2	21	280.481	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.84	8.69	-39.61	2	2	1	20	279.473	6	↓ MOL2 SDF SMILES Flexibase

52371139

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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)	3.14	10.41	-87.03	3	2	2	21	294.508	5	↓ MOL2 SDF SMILES Flexibase

52371140

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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)	3.08	10.9	-90.54	3	2	2	21	294.508	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.08	9.39	-39.63	2	2	1	20	293.5	6	↓ MOL2 SDF SMILES Flexibase

52371174

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42443315

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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)	1.91	8.4	-109.52	3	2	2	21	252.427	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.91	8.16	-36.68	2	2	1	20	251.419	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.91	8.33	-30.47	2	2	1	16	251.419	4	↓ MOL2 SDF SMILES Flexibase

52371175

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42443315

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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)	2.29	9.26	-109.52	3	2	2	21	266.454	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.29	7.83	-33.26	2	2	1	16	265.446	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.29	8.01	-41.69	2	2	1	20	265.446	5	↓ MOL2 SDF SMILES Flexibase

52371176

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42443315

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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)	2.79	10.01	-111.54	3	2	2	21	280.481	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.79	8.76	-42.59	2	2	1	20	279.473	6	↓ MOL2 SDF SMILES Flexibase

52371177

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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)	2.58	9.78	-107.46	3	2	2	21	280.481	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.58	8.53	-40.14	2	2	1	20	279.473	5	↓ MOL2 SDF SMILES Flexibase

52371179

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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	10.19	-106.98	3	2	2	21	294.508	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.10	8.95	-38.07	2	2	1	20	293.5	5	↓ MOL2 SDF SMILES Flexibase

52371208

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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)	3.03	10.7	-111.81	3	2	2	21	294.508	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.03	9.46	-42.34	2	2	1	20	293.5	6	↓ MOL2 SDF SMILES Flexibase

63011382

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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)	1.97	6.59	-38.8	3	2	1	30	241.355	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.97	4.57	-4.37	2	2	0	29	240.347	2	↓ MOL2 SDF SMILES Flexibase

55020320

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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)	2.04	7.76	-7.24	0	2	0	27	246.379	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	9.41	-41.8	1	2	1	28	247.387	3	↓ MOL2 SDF SMILES Flexibase

55020322

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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)	2.04	7.46	-5.71	0	2	0	27	246.379	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	9.44	-39.36	1	2	1	28	247.387	3	↓ MOL2 SDF SMILES Flexibase

55021223

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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)	1.87	6.27	-40.78	4	4	1	63	280.417	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.87	4.99	-5.4	3	4	0	62	279.409	4	↓ MOL2 SDF SMILES Flexibase

55021226

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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)	1.87	6.35	-39.7	4	4	1	63	280.417	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.87	3.91	-5.39	3	4	0	62	279.409	4	↓ MOL2 SDF SMILES Flexibase

55023203

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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)	1.94	5.14	-39.19	4	3	1	55	264.418	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.94	6.61	-106.54	5	3	2	56	265.426	4	↓ MOL2 SDF SMILES Flexibase

55023204

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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)	1.94	4.34	-38.96	4	3	1	55	264.418	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.94	6.32	-110.76	5	3	2	56	265.426	4	↓ MOL2 SDF SMILES Flexibase

55024930

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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)	1.77	7.92	-42.64	3	2	1	30	281.47	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.77	6.49	-7.99	2	2	0	29	280.462	4	↓ MOL2 SDF SMILES Flexibase

55024934

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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)	1.77	7.96	-41.28	3	2	1	30	281.47	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.77	6.08	-7.42	2	2	0	29	280.462	4	↓ MOL2 SDF SMILES Flexibase

42443249

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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)	1.45	6.48	-35.3	3	2	1	30	223.365	2	↓ MOL2 SDF SMILES Flexibase

42443251

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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)	1.83	6.79	-35.49	3	2	1	30	223.365	2	↓ MOL2 SDF SMILES Flexibase

42443253

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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)	1.87	5.91	-37.61	3	3	1	40	253.391	3	↓ MOL2 SDF SMILES Flexibase

42443255

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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)	1.46	6.01	-32.25	3	3	1	40	253.391	3	↓ MOL2 SDF SMILES Flexibase

42443257

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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)	2.60	6.91	-32.48	3	2	1	30	302.261	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.60	5.41	-3.61	2	2	0	29	301.253	2	↓ MOL2 SDF SMILES Flexibase

42443259

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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)	2.49	7.06	-39.4	3	2	1	30	257.81	2	↓ MOL2 SDF SMILES Flexibase

42443261

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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)	2.08	7.03	-32.61	3	2	1	30	257.81	2	↓ MOL2 SDF SMILES Flexibase

42443283

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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)	1.84	6.94	-31.89	3	3	1	40	267.418	4	↓ MOL2 SDF SMILES Flexibase

42443285

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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)	1.39	3.82	-34.27	4	3	1	51	239.364	2	↓ MOL2 SDF SMILES Flexibase

42443289

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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	3.75	-38.27	4	3	1	51	239.364	2	↓ MOL2 SDF SMILES Flexibase

42443291

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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)	0.63	3.56	-46.99	5	4	1	74	266.39	3	↓ MOL2 SDF SMILES Flexibase

42443293

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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)	1.97	6.82	-38.67	3	2	1	30	241.355	2	↓ MOL2 SDF SMILES Flexibase

42443295

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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)	2.23	7.27	-34.72	3	2	1	30	237.392	2	↓ MOL2 SDF SMILES Flexibase

42443303

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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)	2.21	7.13	-32.03	3	2	1	30	302.261	2	↓ MOL2 SDF SMILES Flexibase

42443305

Analogs

42443307

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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)	2.01	7.2	-32.71	3	2	1	30	237.392	2	↓ MOL2 SDF SMILES Flexibase

42443307

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42443305

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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)	2.01	7.13	-32.53	3	2	1	30	237.392	2	↓ MOL2 SDF SMILES Flexibase

42443309

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42443311

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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)	2.03	7.21	-32.41	3	2	1	30	237.392	2	↓ MOL2 SDF SMILES Flexibase

42443311

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42443309

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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)	2.03	7.13	-32.37	3	2	1	30	237.392	2	↓ MOL2 SDF SMILES Flexibase

42443313

Analogs

52371134
52371135
52371136

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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)	1.58	6.72	-91.66	4	2	2	32	238.4	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.58	6.32	-36.38	3	2	1	30	237.392	3	↓ MOL2 SDF SMILES Flexibase

42443315

Analogs

52371174
52371175
52371176

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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)	1.54	6.55	-115.76	4	2	2	32	238.4	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.54	6.86	-30.73	3	2	1	30	237.392	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 35589
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 = 35589 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=35589&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": "35589"        

    });
</script>

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