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ZINC Item

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53650999

Analogs

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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)	1.53	6.16	-116.57	3	3	2	30	228.38	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.53	5.82	-30.84	2	3	1	26	227.372	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.53	4.29	-38.46	2	3	1	29	227.372	5	↓ MOL2 SDF SMILES Flexibase

53651001

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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)	1.53	6.48	-111.14	3	3	2	30	228.38	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.53	5.12	-31.57	2	3	1	26	227.372	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.53	4.67	-34.58	2	3	1	29	227.372	5	↓ MOL2 SDF SMILES Flexibase

53653232

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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)	2.28	7.62	-120.13	3	3	2	30	256.434	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	5.76	-39.23	2	3	1	29	255.426	6	↓ MOL2 SDF SMILES Flexibase

53653234

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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)	2.28	7.88	-113.48	3	3	2	30	256.434	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	5.44	-39.3	2	3	1	29	255.426	6	↓ MOL2 SDF SMILES Flexibase

53654353

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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)	1.41	6.16	-101.06	3	3	2	30	228.38	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.41	4.02	-38.23	2	3	1	29	227.372	5	↓ MOL2 SDF SMILES Flexibase

53654356

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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)	1.41	6.14	-102.59	3	3	2	30	228.38	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.41	4.02	-38.61	2	3	1	29	227.372	5	↓ MOL2 SDF SMILES Flexibase

53654945

Analogs

42361205
42361210

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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)	1.92	6.92	-102.87	3	3	2	30	242.407	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	4.77	-39.14	2	3	1	29	241.399	6	↓ MOL2 SDF SMILES Flexibase

53654949

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42361205
42361210

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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)	1.92	6.89	-104.45	3	3	2	30	242.407	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	4.77	-39.61	2	3	1	29	241.399	6	↓ MOL2 SDF SMILES Flexibase

53655890

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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)	2.06	6.69	-100.69	3	3	2	30	242.407	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.06	4.54	-36.99	2	3	1	29	241.399	5	↓ MOL2 SDF SMILES Flexibase

53655898

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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)	2.06	6.65	-102.13	3	3	2	30	242.407	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.06	4.54	-37.44	2	3	1	29	241.399	5	↓ MOL2 SDF SMILES Flexibase

53657475

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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)	2.57	7.1	-100.07	3	3	2	30	256.434	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	4.96	-35.62	2	3	1	29	255.426	5	↓ MOL2 SDF SMILES Flexibase

53657477

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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)	2.57	7.06	-101.66	3	3	2	30	256.434	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	4.96	-36.04	2	3	1	29	255.426	5	↓ MOL2 SDF SMILES Flexibase

53658078

Analogs

42361205
42361210

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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)	2.16	7.61	-103.87	3	3	2	30	256.434	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.16	5.46	-39.18	2	3	1	29	255.426	6	↓ MOL2 SDF SMILES Flexibase

53658082

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42361205
42361210

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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)	2.16	7.58	-105.43	3	3	2	30	256.434	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.16	5.47	-39.57	2	3	1	29	255.426	6	↓ MOL2 SDF SMILES Flexibase

53659173

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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)	1.41	6.19	-98.25	3	3	2	30	228.38	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.41	4.04	-38.65	2	3	1	29	227.372	5	↓ MOL2 SDF SMILES Flexibase

53659177

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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)	1.41	6.22	-98.74	3	3	2	30	228.38	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.41	4.15	-38.75	2	3	1	29	227.372	5	↓ MOL2 SDF SMILES Flexibase

53659535

Analogs

44515760
44517550
44517551

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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)	1.92	6.94	-100.13	3	3	2	30	242.407	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.92	4.79	-39.55	2	3	1	29	241.399	6	↓ MOL2 SDF SMILES Flexibase

53659538

Analogs

44515760
44517550
44517551

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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)	1.92	6.97	-100.57	3	3	2	30	242.407	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.92	4.9	-39.78	2	3	1	29	241.399	6	↓ MOL2 SDF SMILES Flexibase

53659890

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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)	2.06	6.71	-98.05	3	3	2	30	242.407	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.06	4.56	-37.41	2	3	1	29	241.399	5	↓ MOL2 SDF SMILES Flexibase

53659895

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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)	2.06	6.74	-98.51	3	3	2	30	242.407	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.06	4.66	-37.57	2	3	1	29	241.399	5	↓ MOL2 SDF SMILES Flexibase

53660835

Analogs

44515760
44517550
44517551

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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)	2.16	7.63	-100.92	3	3	2	30	256.434	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.16	5.48	-39.52	2	3	1	29	255.426	6	↓ MOL2 SDF SMILES Flexibase

53660838

Analogs

44515760
44517550
44517551

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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)	2.16	7.67	-101.43	3	3	2	30	256.434	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.16	5.6	-39.74	2	3	1	29	255.426	6	↓ MOL2 SDF SMILES Flexibase

53661019

Analogs

44515760
44517550
44517551

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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)	1.02	5.31	-98.08	3	4	2	40	258.406	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.02	3.96	-36.72	2	4	1	35	257.398	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.02	3.17	-38.83	2	4	1	38	257.398	7	↓ MOL2 SDF SMILES Flexibase

53661021

Analogs

44515760
44517550
44517551

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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)	1.02	5.35	-98.59	3	4	2	40	258.406	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.02	4	-37.44	2	4	1	35	257.398	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.02	3.29	-38.95	2	4	1	38	257.398	7	↓ MOL2 SDF SMILES Flexibase

37082981

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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)	1.39	2.13	-45.81	3	3	1	40	227.372	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.39	2.45	-1.76	2	3	0	38	226.364	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.39	3.86	-124.87	4	3	2	41	228.38	4	↓ MOL2 SDF SMILES Flexibase

37082982

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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)	1.39	2.61	-47.16	3	3	1	40	227.372	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.39	2.39	-2.19	2	3	0	38	226.364	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.39	4.51	-120.07	4	3	2	41	228.38	4	↓ MOL2 SDF SMILES Flexibase

62844031

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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)	1.09	6.26	-60.3	1	4	0	54	227.304	3	↓ MOL2 SDF SMILES Flexibase

62844032

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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)	1.09	6.31	-61.72	1	4	0	54	227.304	3	↓ MOL2 SDF SMILES Flexibase

62846276

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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)	1.43	6.74	-59.47	1	4	0	54	241.331	4	↓ MOL2 SDF SMILES Flexibase

62846277

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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)	1.43	6.78	-42.24	1	4	0	54	241.331	4	↓ MOL2 SDF SMILES Flexibase

62846942

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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)	1.99	7.54	-45.05	1	4	0	54	255.358	5	↓ MOL2 SDF SMILES Flexibase

62846943

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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)	1.99	7.54	-61.26	1	4	0	54	255.358	5	↓ MOL2 SDF SMILES Flexibase

62875692

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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)	1.09	6.43	-51.76	1	4	0	54	227.304	3	↓ MOL2 SDF SMILES Flexibase

62875693

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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)	1.09	6.42	-50.79	1	4	0	54	227.304	3	↓ MOL2 SDF SMILES Flexibase

62877174

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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)	1.43	6.98	-39.51	1	4	0	54	241.331	4	↓ MOL2 SDF SMILES Flexibase

62877175

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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)	1.43	6.87	-49.56	1	4	0	54	241.331	4	↓ MOL2 SDF SMILES Flexibase

62877853

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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)	1.99	7.74	-39.41	1	4	0	54	255.358	5	↓ MOL2 SDF SMILES Flexibase

62877854

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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)	1.99	7.79	-38.71	1	4	0	54	255.358	5	↓ MOL2 SDF SMILES Flexibase

62952438

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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)	1.52	4.29	-129.31	4	3	2	41	242.407	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.52	2.99	-46.44	3	3	1	40	241.399	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.52	4.64	-31.52	3	3	1	40	241.399	4	↓ MOL2 SDF SMILES Flexibase

62952439

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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)	1.52	4.2	-126.59	4	3	2	41	242.407	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.52	2.77	-43.12	3	3	1	40	241.399	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.52	4.7	-34.36	3	3	1	40	241.399	4	↓ MOL2 SDF SMILES Flexibase

62952440

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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)	1.52	5.24	-120.5	4	3	2	41	242.407	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.52	2.58	-43.99	3	3	1	40	241.399	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.52	5.06	-34.83	3	3	1	40	241.399	4	↓ MOL2 SDF SMILES Flexibase

62952441

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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)	1.52	4.33	-130.85	4	3	2	41	242.407	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.52	2.45	-46.36	3	3	1	40	241.399	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.52	3.95	-32.86	3	3	1	40	241.399	4	↓ MOL2 SDF SMILES Flexibase

62952547

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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)	1.85	4.76	-130.84	4	3	2	41	256.434	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.85	3.45	-46.42	3	3	1	40	255.426	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.85	5.1	-31.98	3	3	1	40	255.426	5	↓ MOL2 SDF SMILES Flexibase

62952548

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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)	1.85	4.69	-127.61	4	3	2	41	256.434	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.85	3.11	-43.24	3	3	1	40	255.426	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.85	5.16	-35.26	3	3	1	40	255.426	5	↓ MOL2 SDF SMILES Flexibase

62952549

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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)	1.85	5.7	-122.11	4	3	2	41	256.434	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.85	4.31	-40.32	3	3	1	40	255.426	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.85	5.53	-35.41	3	3	1	40	255.426	5	↓ MOL2 SDF SMILES Flexibase

62952550

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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)	1.85	4.86	-132.06	4	3	2	41	256.434	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.85	3.11	-46.05	3	3	1	40	255.426	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.85	4.45	-33.64	3	3	1	40	255.426	5	↓ MOL2 SDF SMILES Flexibase

62956827

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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	6.25	-45.82	1	3	1	31	240.367	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.25	4.5	-5.01	0	3	0	30	239.359	4	↓ MOL2 SDF SMILES Flexibase

62956828

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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	6.31	-44.32	1	3	1	31	240.367	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.25	4.4	-3.99	0	3	0	30	239.359	4	↓ MOL2 SDF SMILES Flexibase

62956881

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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	6.74	-46.51	1	3	1	31	254.394	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.58	4.92	-4.92	0	3	0	30	253.386	5	↓ MOL2 SDF SMILES Flexibase

62956882

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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	6.79	-45.03	1	3	1	31	254.394	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.58	4.85	-3.9	0	3	0	30	253.386	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 105366
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 = 105366 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=105366&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": "105366"        

    });
</script>

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