ZINC 12

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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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

36881008

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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

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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

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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

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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

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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

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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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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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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

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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

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2274426

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

36881092

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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

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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

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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	-45.42	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

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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

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49227231
49227235
31306342
31306339

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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)	1.23	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

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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

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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

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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

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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	7.48	-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

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49252974
49252977
31828488
31828489

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

62823956

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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)	0.73	7.84	-54.57	0	8	-1	123	291.239	3	↓ MOL2 SDF SMILES Flexibase

62823965

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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)	0.73	7.86	-49.32	0	8	-1	123	291.239	3	↓ MOL2 SDF SMILES Flexibase

62824229

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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)	1.86	8.24	-56.04	0	5	-1	78	372.138	2	↓ MOL2 SDF SMILES Flexibase

62825327

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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	8.75	-52.2	0	5	-1	78	404.034	2	↓ MOL2 SDF SMILES Flexibase

62825905

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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)	1.60	8.81	-62.7	0	5	-1	78	274.296	2	↓ MOL2 SDF SMILES Flexibase

62826773

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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)	1.56	7.97	-57.5	0	5	-1	78	325.138	2	↓ MOL2 SDF SMILES Flexibase

62831613

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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)	-0.15	5.02	-61.42	2	6	-1	104	261.257	2	↓ MOL2 SDF SMILES Flexibase

62831901

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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)	-0.15	5.02	-62.91	2	6	-1	104	261.257	2	↓ MOL2 SDF SMILES Flexibase

62833252

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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)	0.08	5.06	-60.41	2	6	-1	104	261.257	2	↓ MOL2 SDF SMILES Flexibase

63009614

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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)	0.76	6.83	-55.26	0	5	-1	78	264.232	2	↓ MOL2 SDF SMILES Flexibase

49363708

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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)	0.05	3.95	-14.13	1	4	0	58	233.267	2	↓ MOL2 SDF SMILES Flexibase

41654708

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41868093

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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	7.3	-13.99	0	3	0	37	227.263	1	↓ MOL2 SDF SMILES Flexibase

49550774

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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)	0.27	4.43	-14.03	1	4	0	58	247.294	2	↓ MOL2 SDF SMILES Flexibase

49550776

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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)	0.27	4.52	-13.57	1	4	0	58	247.294	2	↓ MOL2 SDF SMILES Flexibase

49572089

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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)	1.55	6.19	-13.47	0	4	0	47	312.163	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 76517
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 = 76517 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=76517&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
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