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ZINC Item

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53300196

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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)	3.09	9.32	-116.18	3	2	2	21	248.414	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.09	8.02	-35.77	2	2	1	16	247.406	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.09	6.98	-37.39	2	2	1	20	247.406	6	↓ MOL2 SDF SMILES Flexibase

53376071

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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)	1.89	5.51	-40.08	2	2	1	20	205.325	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	6.58	-32.2	2	2	1	16	205.325	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	7.95	-113.15	3	2	2	21	206.333	6	↓ MOL2 SDF SMILES Flexibase

53377229

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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)	2.27	8.62	-113.97	3	2	2	21	220.36	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.27	7.27	-31.19	2	2	1	16	219.352	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.27	6.2	-40.46	2	2	1	20	219.352	7	↓ MOL2 SDF SMILES Flexibase

53378245

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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)	2.77	9.37	-115.56	3	2	2	21	234.387	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.77	8.01	-31.74	2	2	1	16	233.379	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.77	7.05	-40.94	2	2	1	20	233.379	8	↓ MOL2 SDF SMILES Flexibase

53390229

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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)	2.82	6.83	-42.55	2	2	1	20	273.322	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.82	5.48	-3.21	1	2	0	15	272.314	8	↓ MOL2 SDF SMILES Flexibase

53427239

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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)	3.33	10.14	-117.14	3	2	2	21	248.414	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.33	8.78	-32.35	2	2	1	16	247.406	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.33	7.83	-41.02	2	2	1	20	247.406	9	↓ MOL2 SDF SMILES Flexibase

53429169

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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)	3.01	9.8	-115.19	3	2	2	21	248.414	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.01	8.65	-31.48	2	2	1	16	247.406	8	↓ MOL2 SDF SMILES Flexibase

53433619

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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)	1.88	5.76	-38.32	2	3	1	29	249.378	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.88	7.76	-113.03	3	3	2	30	250.386	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.88	6.39	-30.9	2	3	1	26	249.378	9	↓ MOL2 SDF SMILES Flexibase

52345921

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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)	3.43	10.65	-114.95	3	2	2	21	262.441	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.43	8.3	-34.08	2	2	1	20	261.433	7	↓ MOL2 SDF SMILES Flexibase

52345922

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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)	3.43	10.02	-114.54	3	2	2	21	262.441	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.43	8.3	-34.01	2	2	1	20	261.433	7	↓ MOL2 SDF SMILES Flexibase

52345938

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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)	2.65	9.15	-113.33	3	2	2	21	234.387	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.65	7.25	-33.32	2	2	1	20	233.379	6	↓ MOL2 SDF SMILES Flexibase

52345939

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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)	2.65	9.12	-112.75	3	2	2	21	234.387	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.65	7.22	-33.32	2	2	1	20	233.379	6	↓ MOL2 SDF SMILES Flexibase

52345952

Analogs

43909999
43910002
43910005
43910046
43910049

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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)	3.18	9.66	-113.68	3	2	2	21	248.414	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.18	7.92	-33.36	2	2	1	20	247.406	7	↓ MOL2 SDF SMILES Flexibase

52345953

Analogs

43909999
43910002
43910005
43910046
43910049

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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)	3.18	10.21	-114.91	3	2	2	21	248.414	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.18	7.6	-35.22	2	2	1	20	247.406	7	↓ MOL2 SDF SMILES Flexibase

52346093

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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)	3.17	9.44	-121.54	3	2	2	21	266.404	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.17	7.66	-37.36	2	2	1	20	265.396	7	↓ MOL2 SDF SMILES Flexibase

52346094

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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)	3.17	10	-122.48	3	2	2	21	266.404	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.17	7.71	-37.42	2	2	1	20	265.396	7	↓ MOL2 SDF SMILES Flexibase

52346112

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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)	2.39	8.51	-121.91	3	2	2	21	238.35	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.39	6.66	-38.7	2	2	1	20	237.342	6	↓ MOL2 SDF SMILES Flexibase

52346113

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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)	2.39	8.54	-119.94	3	2	2	21	238.35	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.39	6.61	-36.36	2	2	1	20	237.342	6	↓ MOL2 SDF SMILES Flexibase

52346126

Analogs

43911356
43911360
43911363
43911366
43911408

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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)	2.92	9.06	-120.43	3	2	2	21	252.377	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.92	7.33	-36.52	2	2	1	20	251.369	7	↓ MOL2 SDF SMILES Flexibase

52346127

Analogs

43911356
43911360
43911363
43911366
43911408

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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)	2.92	9.61	-122.27	3	2	2	21	252.377	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.92	6.99	-38.87	2	2	1	20	251.369	7	↓ MOL2 SDF SMILES Flexibase

52346271

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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)	3.68	9.89	-120.37	3	2	2	21	282.859	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.68	8.11	-36.34	2	2	1	20	281.851	7	↓ MOL2 SDF SMILES Flexibase

52346272

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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)	3.68	10.45	-121.35	3	2	2	21	282.859	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.68	8.14	-36.4	2	2	1	20	281.851	7	↓ MOL2 SDF SMILES Flexibase

52346286

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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)	2.90	8.96	-120.74	3	2	2	21	254.805	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.90	7.11	-37.59	2	2	1	20	253.797	6	↓ MOL2 SDF SMILES Flexibase

52346287

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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)	2.90	8.99	-118.84	3	2	2	21	254.805	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.90	7.06	-35.33	2	2	1	20	253.797	6	↓ MOL2 SDF SMILES Flexibase

52346300

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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)	3.44	9.51	-119.36	3	2	2	21	268.832	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.44	7.78	-35.6	2	2	1	20	267.824	7	↓ MOL2 SDF SMILES Flexibase

52346301

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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)	3.44	10.05	-121.17	3	2	2	21	268.832	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.44	7.44	-37.75	2	2	1	20	267.824	7	↓ MOL2 SDF SMILES Flexibase

52371704

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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)	3.81	9.99	-120.83	3	2	2	21	327.31	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.81	8.21	-36.39	2	2	1	20	326.302	7	↓ MOL2 SDF SMILES Flexibase

52371705

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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)	3.81	10.56	-121.77	3	2	2	21	327.31	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.81	8.25	-36.46	2	2	1	20	326.302	7	↓ MOL2 SDF SMILES Flexibase

52371719

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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	9.07	-121.13	3	2	2	21	299.256	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.03	7.21	-37.62	2	2	1	20	298.248	6	↓ MOL2 SDF SMILES Flexibase

52371720

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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	9.1	-119.2	3	2	2	21	299.256	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.03	7.17	-35.4	2	2	1	20	298.248	6	↓ MOL2 SDF SMILES Flexibase

52371733

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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	9.61	-119.76	3	2	2	21	313.283	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.57	7.88	-35.65	2	2	1	20	312.275	7	↓ MOL2 SDF SMILES Flexibase

52371734

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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	10.17	-121.57	3	2	2	21	313.283	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.57	7.56	-37.8	2	2	1	20	312.275	7	↓ MOL2 SDF SMILES Flexibase

52371878

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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)	3.63	9.54	-112.9	3	2	2	21	282.859	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.63	8.22	-29.14	2	2	1	20	281.851	7	↓ MOL2 SDF SMILES Flexibase

52371879

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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)	3.63	10.42	-112.18	3	2	2	21	282.859	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.63	8.08	-30.34	2	2	1	20	281.851	7	↓ MOL2 SDF SMILES Flexibase

52371893

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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)	2.85	8.99	-101.1	3	2	2	21	254.805	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.85	7.09	-30.57	2	2	1	20	253.797	6	↓ MOL2 SDF SMILES Flexibase

52371894

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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)	2.85	8.64	-113.98	3	2	2	21	254.805	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.85	6.76	-36.85	2	2	1	20	253.797	6	↓ MOL2 SDF SMILES Flexibase

52371907

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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)	3.39	9.42	-101.86	3	2	2	21	268.832	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.39	7.68	-29.31	2	2	1	20	267.824	7	↓ MOL2 SDF SMILES Flexibase

52371908

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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)	3.39	9.91	-112.28	3	2	2	21	268.832	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.39	7.69	-30.68	2	2	1	20	267.824	7	↓ MOL2 SDF SMILES Flexibase

52372853

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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)	3.03	8.67	-116.14	3	3	2	30	278.44	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.03	6.89	-36.31	2	3	1	29	277.432	8	↓ MOL2 SDF SMILES Flexibase

52372854

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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)	3.03	9.23	-116.76	3	3	2	30	278.44	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.03	6.92	-34.14	2	3	1	29	277.432	8	↓ MOL2 SDF SMILES Flexibase

52372872

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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)	2.25	7.75	-114.39	3	3	2	30	250.386	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.25	5.9	-35.31	2	3	1	29	249.378	7	↓ MOL2 SDF SMILES Flexibase

52372873

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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)	2.25	7.77	-113.23	3	3	2	30	250.386	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.25	5.84	-33.86	2	3	1	29	249.378	7	↓ MOL2 SDF SMILES Flexibase

52417168

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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)	3.43	8.74	-36.79	2	2	1	20	261.433	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.43	8.01	-0.9	1	2	0	15	260.425	8	↓ MOL2 SDF SMILES Flexibase

52417169

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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)	3.43	7.88	-35.88	2	2	1	20	261.433	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.43	6.31	-1.44	1	2	0	15	260.425	8	↓ MOL2 SDF SMILES Flexibase

52417372

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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)	3.00	9.99	-109.98	3	2	2	21	248.414	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.00	7.58	-33.98	2	2	1	20	247.406	7	↓ MOL2 SDF SMILES Flexibase

52417373

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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)	3.00	9.9	-112.72	3	2	2	21	248.414	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.00	7.62	-34.06	2	2	1	20	247.406	7	↓ MOL2 SDF SMILES Flexibase

52417393

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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)	2.22	8.46	-112.41	3	2	2	21	220.36	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.22	6.6	-33.17	2	2	1	20	219.352	6	↓ MOL2 SDF SMILES Flexibase

52417394

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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)	2.22	8.47	-112.56	3	2	2	21	220.36	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.22	6.53	-33.3	2	2	1	20	219.352	6	↓ MOL2 SDF SMILES Flexibase

52417407

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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)	2.76	8.99	-113.16	3	2	2	21	234.387	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.76	7.26	-33.32	2	2	1	20	233.379	7	↓ MOL2 SDF SMILES Flexibase

52417408

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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)	2.76	9.44	-114.44	3	2	2	21	234.387	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.76	7.26	-33.5	2	2	1	20	233.379	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 39154
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 = 39154 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=39154&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": "39154"        

    });
</script>

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