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ZINC Item

Suppliers, Protomers, & Similar Substances

35367275

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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)	0.29	3.56	-10.24	3	5	0	84	262.309	3	↓ MOL2 SDF SMILES Flexibase

35367276

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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)	0.29	2.51	-10.13	3	5	0	84	262.309	3	↓ MOL2 SDF SMILES Flexibase

62037614

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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)	1.29	4.8	-36.36	2	4	1	54	239.339	2	↓ MOL2 SDF SMILES Flexibase

62037615

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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)	1.29	5.09	-35.38	2	4	1	54	239.339	2	↓ MOL2 SDF SMILES Flexibase

62037616

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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)	1.29	5.16	-34.63	2	4	1	54	239.339	2	↓ MOL2 SDF SMILES Flexibase

62037617

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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)	1.29	4.88	-35.65	2	4	1	54	239.339	2	↓ MOL2 SDF SMILES Flexibase

52918839

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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)	1.64	5.47	-9.05	2	4	0	63	246.31	3	↓ MOL2 SDF SMILES Flexibase

53299315

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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)	-0.69	3.61	-53.07	2	6	1	74	268.337	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.69	2.31	-14.32	1	6	0	70	267.329	3	↓ MOL2 SDF SMILES Flexibase

36157678

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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)	0.58	6.85	-14.69	0	4	0	61	246.241	1	↓ MOL2 SDF SMILES Flexibase

36158700

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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)	0.01	4.72	-40.48	3	4	1	65	251.281	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.01	4.18	-11.5	2	4	0	63	250.273	2	↓ MOL2 SDF SMILES Flexibase

36159380

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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)	0.62	5.59	-14.98	2	4	0	63	280.324	2	↓ MOL2 SDF SMILES Flexibase

36864903

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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)	-0.46	6.85	-55.59	0	5	-1	78	240.279	4	↓ MOL2 SDF SMILES Flexibase

36864904

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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)	-0.46	6.92	-56.15	0	5	-1	78	240.279	4	↓ MOL2 SDF SMILES Flexibase

36881008

Analogs

19414971

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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)	-1.38	4.87	-50.99	3	4	1	65	247.318	2	↓ MOL2 SDF SMILES Flexibase

36881009

Analogs

19414971

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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)	-1.38	4.87	-50.97	3	4	1	65	247.318	2	↓ MOL2 SDF SMILES Flexibase

36881032

Analogs

19415724

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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)	-1.40	4.86	-50.9	3	4	1	65	247.318	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.40	4.57	-11.91	2	4	0	63	246.31	2	↓ MOL2 SDF SMILES Flexibase

36881033

Analogs

19415724

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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)	-1.40	4.87	-50.96	3	4	1	65	247.318	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.40	4.53	-12.9	2	4	0	63	246.31	2	↓ MOL2 SDF SMILES Flexibase

36881056

Analogs

3119574
5668773

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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	4.92	-49.04	3	4	1	65	247.318	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.43	4.6	-11.58	2	4	0	63	246.31	2	↓ MOL2 SDF SMILES Flexibase

36881057

Analogs

3119574
5668773

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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	5.1	-48.59	3	4	1	65	247.318	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.43	4.77	-12.26	2	4	0	63	246.31	2	↓ MOL2 SDF SMILES Flexibase

36881078

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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)	0.83	6.76	-43.78	2	4	1	54	261.345	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.83	5.54	-11.62	1	4	0	49	260.337	3	↓ MOL2 SDF SMILES Flexibase

36881079

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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)	0.83	6.9	-43.35	2	4	1	54	261.345	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.83	5.83	-11.82	1	4	0	49	260.337	3	↓ MOL2 SDF SMILES Flexibase

36881086

Analogs

2274426

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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)	1.20	7.59	-41.87	2	4	1	54	275.372	4	↓ MOL2 SDF SMILES Flexibase

36881087

Analogs

2274426

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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)	1.20	7.74	-41.43	2	4	1	54	275.372	4	↓ MOL2 SDF SMILES Flexibase

36881092

Analogs

2274426

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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)	1.70	8.35	-42.4	2	4	1	54	289.399	5	↓ MOL2 SDF SMILES Flexibase

36881093

Analogs

2274426

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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)	1.70	8.49	-41.97	2	4	1	54	289.399	5	↓ MOL2 SDF SMILES Flexibase

36881108

Analogs

49351555
19415724

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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)	0.85	6.65	-45.42	2	4	1	54	261.345	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.85	5.47	-11.48	1	4	0	49	260.337	3	↓ MOL2 SDF SMILES Flexibase

36881109

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49351555
19415724

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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)	0.85	6.65	-45.48	2	4	1	54	261.345	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.85	5.47	-12.62	1	4	0	49	260.337	3	↓ MOL2 SDF SMILES Flexibase

36881116

Analogs

49227231
49227235
31306342
31306339

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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)	1.23	7.48	-43.81	2	4	1	54	275.372	4	↓ MOL2 SDF SMILES Flexibase

36881117

Analogs

49227231
49227235
31306342
31306339

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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)	1.23	7.48	-43.87	2	4	1	54	275.372	4	↓ MOL2 SDF SMILES Flexibase

36881122

Analogs

49252965
49253815
49253818
31306342
31306339

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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)	1.73	8.24	-44.55	2	4	1	54	289.399	5	↓ MOL2 SDF SMILES Flexibase

36881123

Analogs

49252965
49253815
49253818
31306342
31306339

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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)	1.73	8.25	-44.62	2	4	1	54	289.399	5	↓ MOL2 SDF SMILES Flexibase

36881138

Analogs

24754389
19414971

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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)	0.87	6.64	-45.45	2	4	1	54	261.345	3	↓ MOL2 SDF SMILES Flexibase

36881139

Analogs

24754389
19414971

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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)	0.87	6.64	-45.49	2	4	1	54	261.345	3	↓ MOL2 SDF SMILES Flexibase

36881146

Analogs

24754389

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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)	1.25	7.48	-44.09	2	4	1	54	275.372	4	↓ MOL2 SDF SMILES Flexibase

36881147

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24754389

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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)	1.25	7.47	-44.05	2	4	1	54	275.372	4	↓ MOL2 SDF SMILES Flexibase

36881152

Analogs

49252974
49252977
31828488
31828489

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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)	1.75	8.25	-44.78	2	4	1	54	289.399	5	↓ MOL2 SDF SMILES Flexibase

36881153

Analogs

49252974
49252977
31828488
31828489

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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)	1.75	8.24	-44.81	2	4	1	54	289.399	5	↓ MOL2 SDF SMILES Flexibase

36881167

Analogs

15784768

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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)	0.19	3.4	-45.33	3	4	1	65	225.312	1	↓ MOL2 SDF SMILES Flexibase

36881180

Analogs

15784768

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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)	1.10	4.79	-39.4	2	4	1	54	239.339	2	↓ MOL2 SDF SMILES Flexibase

36881192

Analogs

15784768

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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)	1.48	5.63	-37.86	2	4	1	54	253.366	3	↓ MOL2 SDF SMILES Flexibase

36881203

Analogs

15784768

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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)	1.98	6.7	-39.7	2	4	1	54	267.393	4	↓ MOL2 SDF SMILES Flexibase

54433242

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.57	5.19	-18.71	1	5	0	66	243.266	1	↓ MOL2 SDF SMILES Flexibase

62542717

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.49	3.55	-12.03	0	4	0	54	183.207	3	↓ MOL2 SDF SMILES Flexibase

68899350

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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)	1.04	5.01	-32.18	2	4	1	54	225.312	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.04	3.85	-8.38	1	4	0	49	224.304	4	↓ MOL2 SDF SMILES Flexibase

68899356

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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)	1.04	5.52	-30.91	2	4	1	54	225.312	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.04	4.82	-7.03	1	4	0	49	224.304	4	↓ MOL2 SDF SMILES Flexibase

68899652

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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)	0.44	5.58	-12.7	0	4	0	54	209.245	3	↓ MOL2 SDF SMILES Flexibase

69052861

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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)	0.28	4.84	-13.36	1	4	0	49	258.321	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.28	6.2	-48.81	2	4	1	54	259.329	1	↓ MOL2 SDF SMILES Flexibase

69077493

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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)	1.42	5.83	-30.75	2	4	1	54	239.339	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	4.78	-8.3	1	4	0	49	238.331	5	↓ MOL2 SDF SMILES Flexibase

69077497

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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)	1.42	6.31	-29.31	2	4	1	54	239.339	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	5.72	-6.75	1	4	0	49	238.331	5	↓ MOL2 SDF SMILES Flexibase

69077500

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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	6.8	-30.97	2	4	1	54	253.366	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.92	5.53	-8.22	1	4	0	49	252.358	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 15743
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 = 15743 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=15743&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": "15743"        

    });
</script>

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