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ZINC Item

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52812803

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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)	0.47	5.1	-25.73	3	5	1	64	249.338	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.47	4.53	-15.98	2	5	0	62	248.33	2	↓ MOL2 SDF SMILES Flexibase

52812804

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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)	0.47	5.11	-24.59	3	5	1	64	249.338	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.47	4.7	-15.53	2	5	0	62	248.33	2	↓ MOL2 SDF SMILES Flexibase

52812932

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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	5.5	-23.8	3	3	1	43	192.286	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	5.05	-6.01	2	3	0	42	191.278	1	↓ MOL2 SDF SMILES Flexibase

52812933

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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	5.53	-23.91	3	3	1	43	192.286	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	5.04	-5.85	2	3	0	42	191.278	1	↓ MOL2 SDF SMILES Flexibase

52812934

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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)	2.44	6.11	-23.86	3	3	1	43	206.313	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	5.64	-5.26	2	3	0	42	205.305	2	↓ MOL2 SDF SMILES Flexibase

52812935

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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)	2.44	5.92	-23.92	3	3	1	43	206.313	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	5.48	-5.2	2	3	0	42	205.305	2	↓ MOL2 SDF SMILES Flexibase

52812948

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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)	2.05	5.55	-24.29	3	3	1	43	192.286	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.05	5.3	-26.08	3	3	1	43	192.286	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.05	5.08	-6.1	2	3	0	42	191.278	1	↓ MOL2 SDF SMILES Flexibase

52812949

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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)	2.05	5.54	-24.3	3	3	1	43	192.286	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.05	5.33	-26.38	3	3	1	43	192.286	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.05	5.08	-6.15	2	3	0	42	191.278	1	↓ MOL2 SDF SMILES Flexibase

52812972

Analogs

53114316
53115207
53115210
53115214
53115217

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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	2.28	-24.8	4	4	1	64	208.285	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.93	1.86	-7.52	3	4	0	62	207.277	2	↓ MOL2 SDF SMILES Flexibase

52812973

Analogs

53114316
53115207
53115210
53115214
53115217

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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	2.33	-24.73	4	4	1	64	208.285	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.93	1.87	-7.71	3	4	0	62	207.277	2	↓ MOL2 SDF SMILES Flexibase

52813053

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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)	0.64	4.54	-53.45	3	6	1	90	223.256	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.64	4.25	-5.15	2	6	0	88	222.248	2	↓ MOL2 SDF SMILES Flexibase

52813054

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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)	0.64	4.56	-52.36	3	6	1	90	223.256	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.64	4.26	-5.58	2	6	0	88	222.248	2	↓ MOL2 SDF SMILES Flexibase

52813055

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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)	0.95	5.25	-53.45	3	6	1	90	237.283	3	↓ MOL2 SDF SMILES Flexibase

52813056

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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)	0.95	5.24	-52.83	3	6	1	90	237.283	3	↓ MOL2 SDF SMILES Flexibase

52813216

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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	4.67	-7.09	1	6	0	82	237.259	3	↓ MOL2 SDF SMILES Flexibase

52813217

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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	4.67	-7.29	1	6	0	82	237.259	3	↓ MOL2 SDF SMILES Flexibase

52813238

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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	4.57	-7.57	1	6	0	82	237.259	3	↓ MOL2 SDF SMILES Flexibase

52813239

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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	4.55	-6.65	1	6	0	82	237.259	3	↓ MOL2 SDF SMILES Flexibase

52813245

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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)	1.94	5.7	-7.81	1	6	0	82	265.313	5	↓ MOL2 SDF SMILES Flexibase

52813246

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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)	1.94	5.87	-7.89	1	6	0	82	265.313	5	↓ MOL2 SDF SMILES Flexibase

52813254

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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)	0.67	3.2	-24.54	4	5	1	72	235.311	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.67	2.79	-15.44	3	5	0	71	234.303	2	↓ MOL2 SDF SMILES Flexibase

52813255

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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)	0.67	3.5	-24.51	4	5	1	72	235.311	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.67	3.07	-15.08	3	5	0	71	234.303	2	↓ MOL2 SDF SMILES Flexibase

52813410

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Popular Name: methyl methyl

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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	8.02	-12.31	0	7	0	88	265.269	4	↓ MOL2 SDF SMILES Flexibase

52813411

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Popular Name: methyl methyl

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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	8.22	-12.29	0	7	0	88	265.269	4	↓ MOL2 SDF SMILES Flexibase

52813444

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Popular Name: ethyl ethyl

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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)	2.27	9.13	-12.15	0	7	0	88	279.296	5	↓ MOL2 SDF SMILES Flexibase

52813445

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Popular Name: ethyl ethyl

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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)	2.27	9.01	-12.13	0	7	0	88	279.296	5	↓ MOL2 SDF SMILES Flexibase

52813579

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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)	1.47	3.35	-24.82	4	4	1	64	236.339	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.47	2.91	-7.36	3	4	0	62	235.331	4	↓ MOL2 SDF SMILES Flexibase

52813580

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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)	1.47	3.5	-24.89	4	4	1	64	236.339	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.47	3.05	-7.43	3	4	0	62	235.331	4	↓ MOL2 SDF SMILES Flexibase

19433730

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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)	0.00	3.99	-55.3	0	5	-1	65	300.132	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.00	4.24	-37.63	1	5	0	67	301.14	3	↓ MOL2 SDF SMILES Flexibase

19433732

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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)	0.00	3.22	-45.94	0	5	-1	65	300.132	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.00	3.42	-31.61	1	5	0	67	301.14	3	↓ MOL2 SDF SMILES Flexibase

19433734

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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)	0.00	4.03	-55.72	0	5	-1	65	300.132	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.00	4.29	-39.5	1	5	0	67	301.14	3	↓ MOL2 SDF SMILES Flexibase

19433735

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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)	0.00	4.01	-55.18	0	5	-1	65	300.132	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.00	4.26	-37.68	1	5	0	67	301.14	3	↓ MOL2 SDF SMILES Flexibase

19437430

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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)	-1.07	5.39	-58.81	0	8	-1	111	266.233	4	↓ MOL2 SDF SMILES Flexibase

19437432

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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)	-1.07	5.29	-61.51	0	8	-1	111	266.233	4	↓ MOL2 SDF SMILES Flexibase

19437434

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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)	-1.07	5.09	-61.37	0	8	-1	111	266.233	4	↓ MOL2 SDF SMILES Flexibase

19437436

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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)	-1.07	5.38	-58.67	0	8	-1	111	266.233	4	↓ MOL2 SDF SMILES Flexibase

19438203

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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	3.35	-49.79	0	8	-1	111	266.233	4	↓ MOL2 SDF SMILES Flexibase

19438205

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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	3.27	-43.48	0	8	-1	111	266.233	4	↓ MOL2 SDF SMILES Flexibase

19438207

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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)	-0.85	4.08	-54.53	0	8	-1	111	266.233	4	↓ MOL2 SDF SMILES Flexibase

19438209

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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	4.06	-54.07	0	8	-1	111	266.233	4	↓ MOL2 SDF SMILES Flexibase

19440291

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43395218
43395219

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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)	-2.21	1.26	-64.78	2	7	-1	109	264.261	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-2.21	1.6	-63.26	3	7	0	110	265.269	4	↓ MOL2 SDF SMILES Flexibase

19440293

Analogs

43395218
43395219

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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)	-2.21	0.28	-60.17	2	7	-1	109	264.261	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-2.21	0.52	-46	3	7	0	110	265.269	4	↓ MOL2 SDF SMILES Flexibase

19440295

Analogs

43395218
43395219

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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)	-2.21	1.18	-69.14	2	7	-1	109	264.261	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-2.21	1.45	-70.77	3	7	0	110	265.269	4	↓ MOL2 SDF SMILES Flexibase

19440297

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43395218
43395219

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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)	-2.21	0.96	-65.28	2	7	-1	109	264.261	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-2.21	1.29	-62.7	3	7	0	110	265.269	4	↓ MOL2 SDF SMILES Flexibase

19441758

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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)	-0.35	3.99	-55.02	0	5	-1	65	255.681	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.35	4.18	-44.08	1	5	0	67	256.689	3	↓ MOL2 SDF SMILES Flexibase

19441760

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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)	-0.35	3.99	-54.32	0	5	-1	65	255.681	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.35	4.34	-56.54	1	5	0	67	256.689	3	↓ MOL2 SDF SMILES Flexibase

19441762

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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)	-0.35	3.98	-56.25	0	5	-1	65	255.681	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.35	4.17	-47.04	1	5	0	67	256.689	3	↓ MOL2 SDF SMILES Flexibase

19441764

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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)	-0.35	3.99	-55.06	0	5	-1	65	255.681	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.35	4.18	-44.02	1	5	0	67	256.689	3	↓ MOL2 SDF SMILES Flexibase

36132136

Analogs

42393259
42393262

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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)	0.09	3.32	-13.98	2	5	0	62	234.303	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.09	3.74	-29.58	3	5	1	64	235.311	2	↓ MOL2 SDF SMILES Flexibase

36132137

Analogs

42393259
42393262

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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)	0.09	3.16	-13.97	2	5	0	62	234.303	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.09	3.57	-28.21	3	5	1	64	235.311	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 4142
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 = 4142 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4142&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": "4142"        

    });
</script>

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