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ZINC Item

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678

Analogs

1567482

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Popular Name: AF-634 AF-634

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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	8.53	-40.87	1	4	1	43	288.415	8	↓ MOL2 SDF SMILES Flexibase

44992288

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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)	0.74	4.56	-53.47	2	6	1	76	289.359	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.74	3.19	-11.88	1	6	0	71	288.351	7	↓ MOL2 SDF SMILES Flexibase

44994326

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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)	0.93	2.61	-53.31	3	6	1	85	275.332	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.93	1.25	-11.8	2	6	0	80	274.324	7	↓ MOL2 SDF SMILES Flexibase

52920526

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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)	1.69	1.73	-45.98	3	5	1	76	234.279	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.69	1.42	-8.99	2	5	0	74	233.271	5	↓ MOL2 SDF SMILES Flexibase

52920527

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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)	1.69	1.73	-45.95	3	5	1	76	234.279	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.69	1.41	-8.53	2	5	0	74	233.271	5	↓ MOL2 SDF SMILES Flexibase

52920529

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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	2.48	-44.74	3	5	1	76	248.306	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.92	2.16	-8.09	2	5	0	74	247.298	5	↓ MOL2 SDF SMILES Flexibase

52920531

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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	2.48	-44.75	3	5	1	76	248.306	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.92	2.17	-8.62	2	5	0	74	247.298	5	↓ MOL2 SDF SMILES Flexibase

52920533

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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)	2.49	3.24	-44.41	3	5	1	76	262.333	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.49	2.93	-7.97	2	5	0	74	261.325	6	↓ MOL2 SDF SMILES Flexibase

52920535

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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)	2.49	3.24	-44.15	3	5	1	76	262.333	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.49	2.92	-7.39	2	5	0	74	261.325	6	↓ MOL2 SDF SMILES Flexibase

52920537

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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)	2.99	4.01	-44.15	3	5	1	76	276.36	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.99	3.69	-6.89	2	5	0	74	275.352	7	↓ MOL2 SDF SMILES Flexibase

52920538

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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)	2.99	4	-44.28	3	5	1	76	276.36	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.99	3.68	-7.56	2	5	0	74	275.352	7	↓ MOL2 SDF SMILES Flexibase

52920540

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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)	2.97	3.84	-43.93	3	5	1	76	276.36	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.97	3.52	-7	2	5	0	74	275.352	6	↓ MOL2 SDF SMILES Flexibase

52920542

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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)	2.97	3.84	-43.93	3	5	1	76	276.36	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.97	3.53	-7.61	2	5	0	74	275.352	6	↓ MOL2 SDF SMILES Flexibase

52920547

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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)	3.64	4.36	-43.75	3	5	1	76	290.387	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.64	4.04	-6.94	2	5	0	74	289.379	6	↓ MOL2 SDF SMILES Flexibase

52920548

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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)	3.64	4.36	-43.72	3	5	1	76	290.387	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.64	4.06	-7.51	2	5	0	74	289.379	6	↓ MOL2 SDF SMILES Flexibase

52920549

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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)	2.83	2.89	-47.46	3	5	1	76	302.276	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	2.57	-4.65	2	5	0	74	301.268	6	↓ MOL2 SDF SMILES Flexibase

52920550

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)	2.83	2.89	-47.45	3	5	1	76	302.276	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	2.58	-4.95	2	5	0	74	301.268	6	↓ MOL2 SDF SMILES Flexibase

52921888

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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)	1.67	1.72	-44.83	3	5	1	76	234.279	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.67	1.4	-8.45	2	5	0	74	233.271	5	↓ MOL2 SDF SMILES Flexibase

52921890

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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)	1.67	1.72	-44.86	3	5	1	76	234.279	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.67	1.41	-8.89	2	5	0	74	233.271	5	↓ MOL2 SDF SMILES Flexibase

52921891

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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	2.47	-43.55	3	5	1	76	248.306	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	2.15	-7.92	2	5	0	74	247.298	5	↓ MOL2 SDF SMILES Flexibase

52921892

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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	2.47	-43.6	3	5	1	76	248.306	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	2.16	-8.52	2	5	0	74	247.298	5	↓ MOL2 SDF SMILES Flexibase

52921893

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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)	2.46	3.23	-43.23	3	5	1	76	262.333	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	2.91	-7.35	2	5	0	74	261.325	6	↓ MOL2 SDF SMILES Flexibase

52921894

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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)	2.46	3.23	-43.04	3	5	1	76	262.333	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	2.92	-7.83	2	5	0	74	261.325	6	↓ MOL2 SDF SMILES Flexibase

52921895

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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)	2.97	4	-42.94	3	5	1	76	276.36	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.97	3.69	-7.35	2	5	0	74	275.352	7	↓ MOL2 SDF SMILES Flexibase

52921897

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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)	2.97	4	-43.07	3	5	1	76	276.36	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.97	3.67	-6.93	2	5	0	74	275.352	7	↓ MOL2 SDF SMILES Flexibase

52921899

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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)	2.95	3.83	-42.82	3	5	1	76	276.36	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.95	3.52	-7.46	2	5	0	74	275.352	6	↓ MOL2 SDF SMILES Flexibase

52921900

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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)	2.95	3.83	-42.78	3	5	1	76	276.36	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.95	3.51	-6.97	2	5	0	74	275.352	6	↓ MOL2 SDF SMILES Flexibase

52921905

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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)	3.62	4.35	-42.53	3	5	1	76	290.387	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.62	4.04	-7.39	2	5	0	74	289.379	6	↓ MOL2 SDF SMILES Flexibase

52921906

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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)	3.62	4.36	-42.51	3	5	1	76	290.387	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.62	4.03	-6.8	2	5	0	74	289.379	6	↓ MOL2 SDF SMILES Flexibase

52921907

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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	2.88	-46.26	3	5	1	76	302.276	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.81	2.56	-4.45	2	5	0	74	301.268	6	↓ MOL2 SDF SMILES Flexibase

52921909

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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	2.88	-46.19	3	5	1	76	302.276	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.81	2.57	-4.7	2	5	0	74	301.268	6	↓ MOL2 SDF SMILES Flexibase

52925160

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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)	0.81	1.33	-46.96	3	6	1	85	278.332	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.81	-0.1	-11.06	2	6	0	80	277.324	9	↓ MOL2 SDF SMILES Flexibase

11816948

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12442478
44265690
44265981

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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)	1.17	-3.94	-37.47	3	6	1	84	312.777	8	↓ MOL2 SDF SMILES Flexibase

19992950

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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)	4.01	7.33	-45.61	2	4	1	56	288.415	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.01	5.82	-5.22	1	4	0	51	287.407	5	↓ MOL2 SDF SMILES Flexibase

19995562

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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)	0.66	1.57	-55.59	4	5	1	87	262.333	5	↓ MOL2 SDF SMILES Flexibase

19995565

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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)	0.66	1.57	-55.17	4	5	1	87	262.333	5	↓ MOL2 SDF SMILES Flexibase

12022322

Analogs

44265690
44265981

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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)	2.42	0.33	-41.04	1	5	1	53	296.778	7	↓ MOL2 SDF SMILES Flexibase

71790860

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)	1.50	0.94	-10.36	1	4	0	59	208.192	3	↓ MOL2 SDF SMILES Flexibase

36865010

Analogs

53129679
53129682
53129684
53129687
53129690

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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)	3.25	4.24	-45.74	3	4	1	67	246.334	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.25	3.99	-6.58	2	4	0	65	245.326	5	↓ MOL2 SDF SMILES Flexibase

36865011

Analogs

53129679
53129682
53129684
53129687
53129690

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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)	3.25	4.23	-45.05	3	4	1	67	246.334	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.25	3.99	-5.23	2	4	0	65	245.326	5	↓ MOL2 SDF SMILES Flexibase

36865018

Analogs

44265666
44265669
44265750
44265961
44265964

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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)	3.93	4.77	-47.1	3	4	1	67	280.779	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.93	4.51	-6.36	2	4	0	65	279.771	5	↓ MOL2 SDF SMILES Flexibase

36865019

Analogs

44265666
44265669
44265744
44265747
44265750

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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)	3.93	4.75	-46.26	3	4	1	67	280.779	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.93	4.51	-5.11	2	4	0	65	279.771	5	↓ MOL2 SDF SMILES Flexibase

36865020

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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	1.39	-48.21	4	5	1	87	262.333	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.77	1.18	-6.71	3	5	0	85	261.325	5	↓ MOL2 SDF SMILES Flexibase

36865021

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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	1.38	-47.67	4	5	1	87	262.333	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.77	1.1	-7.95	3	5	0	85	261.325	5	↓ MOL2 SDF SMILES Flexibase

36865058

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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)	4.06	4.87	-47.11	3	4	1	67	325.23	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.06	4.61	-6.29	2	4	0	65	324.222	5	↓ MOL2 SDF SMILES Flexibase

36865059

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)	4.06	4.86	-46.26	3	4	1	67	325.23	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.06	4.62	-5.09	2	4	0	65	324.222	5	↓ MOL2 SDF SMILES Flexibase

36865060

Analogs

44265666
44265669
44265744
44265747
44265756

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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)	3.90	4.76	-47.78	3	4	1	67	280.779	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.90	4.5	-6.93	2	4	0	65	279.771	5	↓ MOL2 SDF SMILES Flexibase

36865061

Analogs

44265666
44265669
44265744
44265747
44265756

Draw Identity 99% 90% 80% 70%

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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)	3.90	4.74	-47.4	3	4	1	67	280.779	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.90	4.5	-5.87	2	4	0	65	279.771	5	↓ MOL2 SDF SMILES Flexibase

36865062

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)	3.41	4.31	-47.86	3	4	1	67	264.324	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.41	4.06	-6.81	2	4	0	65	263.316	5	↓ MOL2 SDF SMILES Flexibase

36865063

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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)	3.41	4.3	-47.07	3	4	1	67	264.324	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.41	4.06	-5.66	2	4	0	65	263.316	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 447
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 = 447 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=447&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": "447"        

    });
</script>

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