ZINC 12

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ZINC Item

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37092944

Analogs

40475774
40475776
40475802
40475804
40475806

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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)	1.90	7.75	-42.99	1	4	0	58	223.272	4	↓ MOL2 SDF SMILES Flexibase

54827928

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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)	2.50	7.65	-39.7	2	3	1	54	233.335	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	6.7	-9.13	1	3	0	49	232.327	3	↓ MOL2 SDF SMILES Flexibase

54827930

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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)	2.50	7.56	-36.88	2	3	1	54	233.335	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	6.51	-8.7	1	3	0	49	232.327	3	↓ MOL2 SDF SMILES Flexibase

54827933

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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)	2.50	7.39	-47.01	2	3	1	54	233.335	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	6.35	-8.94	1	3	0	49	232.327	3	↓ MOL2 SDF SMILES Flexibase

54827935

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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)	2.50	7.51	-46.24	2	3	1	54	233.335	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	6.46	-7.77	1	3	0	49	232.327	3	↓ MOL2 SDF SMILES Flexibase

52444776

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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	7.05	-102.54	3	3	2	34	224.348	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	4.75	-38.47	2	3	1	33	223.34	5	↓ MOL2 SDF SMILES Flexibase

52444778

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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)	2.26	7.91	-102.81	3	3	2	34	238.375	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	5.61	-37.22	2	3	1	33	237.367	6	↓ MOL2 SDF SMILES Flexibase

52444780

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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)	2.76	8.66	-104.68	3	3	2	34	252.402	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.76	6.36	-37.99	2	3	1	33	251.394	7	↓ MOL2 SDF SMILES Flexibase

52444782

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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)	2.56	8.43	-102.11	3	3	2	34	252.402	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.56	6.13	-35.58	2	3	1	33	251.394	6	↓ MOL2 SDF SMILES Flexibase

52444786

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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)	1.51	5.18	-108.63	4	3	2	45	210.321	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.51	2.87	-44.13	3	3	1	44	209.313	4	↓ MOL2 SDF SMILES Flexibase

52444856

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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	6.02	-94.83	4	3	2	45	224.348	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.73	3.75	-43.03	3	3	1	44	223.34	4	↓ MOL2 SDF SMILES Flexibase

52444998

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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)	2.11	7.89	-89.98	3	3	2	34	238.375	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.11	5.62	-37.49	2	3	1	33	237.367	5	↓ MOL2 SDF SMILES Flexibase

52444999

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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)	2.48	8.75	-89.64	3	3	2	34	252.402	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	6.44	-36.59	2	3	1	33	251.394	6	↓ MOL2 SDF SMILES Flexibase

52445001

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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)	2.98	9.5	-91.19	3	3	2	34	266.429	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.98	7.19	-37.39	2	3	1	33	265.421	7	↓ MOL2 SDF SMILES Flexibase

52445003

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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)	2.78	9.27	-89.11	3	3	2	34	266.429	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.78	6.99	-35.09	2	3	1	33	265.421	6	↓ MOL2 SDF SMILES Flexibase

52445007

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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)	3.29	9.68	-87.73	3	3	2	34	280.456	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.29	7.43	-33.08	2	3	1	33	279.448	6	↓ MOL2 SDF SMILES Flexibase

52445009

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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)	3.23	10.2	-91.61	3	3	2	34	280.456	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.23	7.93	-37.33	2	3	1	33	279.448	7	↓ MOL2 SDF SMILES Flexibase

52445023

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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	9.35	-105.9	3	3	2	34	266.429	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.01	7.05	-37.72	2	3	1	33	265.421	7	↓ MOL2 SDF SMILES Flexibase

52445025

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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)	3.07	8.85	-99.04	3	3	2	34	266.429	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.07	6.47	-33.48	2	3	1	33	265.421	6	↓ MOL2 SDF SMILES Flexibase

52457716

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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)	2.26	7.31	-100.78	3	3	2	34	238.375	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	5.21	-35.99	2	3	1	33	237.367	6	↓ MOL2 SDF SMILES Flexibase

52457718

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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)	2.64	8.22	-101.92	3	3	2	34	252.402	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.64	6.56	-34.44	2	3	1	33	251.394	7	↓ MOL2 SDF SMILES Flexibase

52457720

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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)	3.14	8.97	-103.84	3	3	2	34	266.429	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.14	7.31	-35.05	2	3	1	33	265.421	8	↓ MOL2 SDF SMILES Flexibase

52457722

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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)	2.93	8.7	-100.25	3	3	2	34	266.429	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.93	6.46	-33.05	2	3	1	33	265.421	7	↓ MOL2 SDF SMILES Flexibase

52457726

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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	5.53	-108.36	4	3	2	45	224.348	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.89	3.4	-44.18	3	3	1	44	223.34	5	↓ MOL2 SDF SMILES Flexibase

52457775

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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)	2.11	6.37	-93.61	4	3	2	45	238.375	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.11	4.24	-43.14	3	3	1	44	237.367	5	↓ MOL2 SDF SMILES Flexibase

52475600

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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)	2.48	8.24	-88.66	3	3	2	34	252.402	6	↓ MOL2 SDF SMILES Flexibase

52475601

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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)	2.86	9.1	-88.36	3	3	2	34	266.429	7	↓ MOL2 SDF SMILES Flexibase

52475603

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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)	3.36	9.85	-89.85	3	3	2	34	280.456	8	↓ MOL2 SDF SMILES Flexibase

52475604

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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)	3.15	9.61	-87.2	3	3	2	34	280.456	7	↓ MOL2 SDF SMILES Flexibase

52475607

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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)	3.67	10.03	-86.39	3	3	2	34	294.483	7	↓ MOL2 SDF SMILES Flexibase

52475609

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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)	3.60	10.55	-90.57	3	3	2	34	294.483	8	↓ MOL2 SDF SMILES Flexibase

52475619

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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)	3.38	9.62	-103.42	3	3	2	34	280.456	8	↓ MOL2 SDF SMILES Flexibase

52475621

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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)	3.45	9.08	-97.56	3	3	2	34	280.456	7	↓ MOL2 SDF SMILES Flexibase

62815785

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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)	2.29	5.51	-34.54	2	2	1	30	180.271	3	↓ MOL2 SDF SMILES Flexibase

42429937

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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)	0.63	5.11	-55.7	3	6	0	101	266.297	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.63	3.18	-63.12	2	6	-1	100	265.289	6	↓ MOL2 SDF SMILES Flexibase

42447997

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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)	0.96	2.93	-45.24	3	3	1	44	209.313	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.96	4.67	-119.94	4	3	2	45	210.321	4	↓ MOL2 SDF SMILES Flexibase

42448243

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42448245

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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)	1.74	6.95	-39.37	1	3	1	41	205.281	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.74	5.06	-7.93	0	3	0	40	204.273	3	↓ MOL2 SDF SMILES Flexibase

42448245

Analogs

42448243

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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)	1.74	7.17	-43.98	1	3	1	41	205.281	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.74	4.9	-6.65	0	3	0	40	204.273	3	↓ MOL2 SDF SMILES Flexibase

42448515

Analogs

42448517

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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)	0.94	4.24	-30.01	2	3	1	38	196.27	3	↓ MOL2 SDF SMILES Flexibase

42448517

Analogs

42448515

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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)	0.94	3.68	-32.75	2	3	1	38	196.27	3	↓ MOL2 SDF SMILES Flexibase

42449346

Analogs

52346447
52346448
52346474
52346475

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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)	1.18	3.67	-45.78	3	3	1	44	223.34	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.18	5.58	-120.94	4	3	2	45	224.348	4	↓ MOL2 SDF SMILES Flexibase

42449520

Analogs

44379388

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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)	1.96	7.78	-39.12	1	3	1	41	219.308	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.96	6.05	-8.66	0	3	0	40	218.3	3	↓ MOL2 SDF SMILES Flexibase

42449521

Analogs

44379388

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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)	1.96	8.01	-44.39	1	3	1	41	219.308	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.96	5.74	-7.12	0	3	0	40	218.3	3	↓ MOL2 SDF SMILES Flexibase

42449696

Analogs

20211615
20211611
20535192

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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)	1.16	5.12	-30.46	2	3	1	38	210.297	3	↓ MOL2 SDF SMILES Flexibase

42449698

Analogs

20211615
20211611
20535192

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)	1.16	4.52	-32.93	2	3	1	38	210.297	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 144755
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 = 144755 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=144755&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": "144755"        

    });
</script>

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