ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

50905686

Analogs

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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)	3.18	7.8	-31.79	2	4	1	43	283.436	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.18	9.49	-111.43	3	4	2	47	284.444	8	↓ MOL2 SDF SMILES Flexibase

50905688

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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)	3.18	8.98	-32.41	2	4	1	43	283.436	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.18	9.26	-108.03	3	4	2	47	284.444	8	↓ MOL2 SDF SMILES Flexibase

50905690

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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)	3.56	8.72	-31.62	2	4	1	43	297.463	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.56	10.38	-109.44	3	4	2	47	298.471	9	↓ MOL2 SDF SMILES Flexibase

50905691

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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)	3.56	9.91	-32.04	2	4	1	43	297.463	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.56	9.89	-105.35	3	4	2	47	298.471	9	↓ MOL2 SDF SMILES Flexibase

50905693

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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	5.18	-111.89	5	4	2	64	269.433	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.05	5.65	-38.91	4	4	1	60	268.425	7	↓ MOL2 SDF SMILES Flexibase

50905695

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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	5.3	-112.14	5	4	2	64	269.433	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.05	6.06	-37.59	4	4	1	60	268.425	7	↓ MOL2 SDF SMILES Flexibase

50905833

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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	9.04	-75.61	3	4	1	61	255.382	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.66	8.05	-38.98	2	4	0	57	254.374	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.66	7.26	-28.59	2	4	0	60	254.374	7	↓ MOL2 SDF SMILES Flexibase

50905835

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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	8.96	-74.01	3	4	1	61	255.382	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.66	8.01	-46.28	2	4	0	57	254.374	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.66	7.09	-27.11	2	4	0	60	254.374	7	↓ MOL2 SDF SMILES Flexibase

50905900

Analogs

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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)	3.11	8.43	-40.96	2	4	1	43	283.436	9	↓ MOL2 SDF SMILES Flexibase

50905902

Analogs

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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)	3.11	8.53	-35.73	2	4	1	43	283.436	9	↓ MOL2 SDF SMILES Flexibase

50905903

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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)	2.17	4.19	-40.48	4	4	1	60	254.398	7	↓ MOL2 SDF SMILES Flexibase

50905906

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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)	2.17	4.1	-46.66	4	4	1	60	254.398	7	↓ MOL2 SDF SMILES Flexibase

53341430

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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)	2.19	4.81	-37.97	2	2	1	20	237.289	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.19	7.05	-117.29	3	2	2	21	238.297	5	↓ MOL2 SDF SMILES Flexibase

53341431

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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)	2.19	4.81	-37.97	2	2	1	20	237.289	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.19	7.05	-117.3	3	2	2	21	238.297	5	↓ MOL2 SDF SMILES Flexibase

53447927

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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)	2.52	5.73	-36	2	2	1	20	251.316	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.52	7.63	-116.95	3	2	2	21	252.324	5	↓ MOL2 SDF SMILES Flexibase

53447929

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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)	2.52	5.78	-37.04	2	2	1	20	251.316	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.52	7.66	-118.48	3	2	2	21	252.324	5	↓ MOL2 SDF SMILES Flexibase

52346888

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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	9.5	-107.06	3	2	2	21	240.435	6	↓ MOL2 SDF SMILES Flexibase

52346889

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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	9.54	-104.37	3	2	2	21	240.435	6	↓ MOL2 SDF SMILES Flexibase

52346910

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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)	2.66	8.02	-110.29	3	2	2	21	212.381	5	↓ MOL2 SDF SMILES Flexibase

52346911

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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)	2.66	8.02	-110.24	3	2	2	21	212.381	5	↓ MOL2 SDF SMILES Flexibase

52346924

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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)	3.19	8.48	-111.43	3	2	2	21	226.408	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.19	7.18	-30.11	2	2	1	16	225.4	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.19	6.8	-32.31	2	2	1	20	225.4	6	↓ MOL2 SDF SMILES Flexibase

52346925

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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)	3.19	9.09	-107.98	3	2	2	21	226.408	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.19	6.58	-32.58	2	2	1	20	225.4	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.19	8.64	-28.36	2	2	1	16	225.4	6	↓ MOL2 SDF SMILES Flexibase

52371469

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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	6.98	-35.33	2	3	1	29	269.453	8	↓ MOL2 SDF SMILES Flexibase

52371470

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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	6.88	-32.74	2	3	1	29	269.453	8	↓ MOL2 SDF SMILES Flexibase

52371493

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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)	2.08	5.66	-34.95	2	3	1	29	241.399	7	↓ MOL2 SDF SMILES Flexibase

52371494

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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)	2.08	5.72	-34	2	3	1	29	241.399	7	↓ MOL2 SDF SMILES Flexibase

52371507

Analogs

70515143
70515144
70515151
70515152
70515171

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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)	2.61	6.3	-35.3	2	3	1	29	255.426	8	↓ MOL2 SDF SMILES Flexibase

52371508

Analogs

70515151
70515152
70515173
70515174

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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)	2.61	6.26	-34.53	2	3	1	29	255.426	8	↓ MOL2 SDF SMILES Flexibase

52372057

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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)	2.35	6.2	-35.32	2	3	1	29	255.426	7	↓ MOL2 SDF SMILES Flexibase

52372058

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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)	2.35	6.09	-32.74	2	3	1	29	255.426	7	↓ MOL2 SDF SMILES Flexibase

52372085

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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)	1.57	4.87	-35.04	2	3	1	29	227.372	6	↓ MOL2 SDF SMILES Flexibase

52372086

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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)	1.57	4.93	-34.07	2	3	1	29	227.372	6	↓ MOL2 SDF SMILES Flexibase

52372099

Analogs

70515217
70515218
70515223
70515224
70515239

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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	5.49	-34.87	2	3	1	29	241.399	7	↓ MOL2 SDF SMILES Flexibase

52372100

Analogs

70515217
70515218
70515223
70515224
70515239

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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	5.49	-35.39	2	3	1	29	241.399	7	↓ MOL2 SDF SMILES Flexibase

52373186

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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)	3.08	8.29	-105.03	3	2	2	21	240.435	5	↓ MOL2 SDF SMILES Flexibase

52373187

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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)	3.08	8.25	-106.71	3	2	2	21	240.435	5	↓ MOL2 SDF SMILES Flexibase

52373216

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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)	2.30	7.95	-101.92	3	2	2	21	212.381	4	↓ MOL2 SDF SMILES Flexibase

52373217

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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)	2.30	7.91	-101.83	3	2	2	21	212.381	4	↓ MOL2 SDF SMILES Flexibase

52373230

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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)	2.84	8.23	-107.86	3	2	2	21	226.408	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.84	5.67	-32.67	2	2	1	20	225.4	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.84	6.31	-28.07	2	2	1	16	225.4	5	↓ MOL2 SDF SMILES Flexibase

52373231

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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)	2.84	8.76	-102.15	3	2	2	21	226.408	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.84	7.27	-33.24	2	2	1	20	225.4	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.84	8.41	-25.74	2	2	1	16	225.4	5	↓ MOL2 SDF SMILES Flexibase

52373547

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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)	4.08	9.64	-114.24	3	2	2	21	268.489	6	↓ MOL2 SDF SMILES Flexibase

52373548

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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)	4.08	10.29	-111.21	3	2	2	21	268.489	6	↓ MOL2 SDF SMILES Flexibase

52373562

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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)	3.30	8.74	-112.65	3	2	2	21	240.435	5	↓ MOL2 SDF SMILES Flexibase

52373563

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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)	3.30	8.76	-112.83	3	2	2	21	240.435	5	↓ MOL2 SDF SMILES Flexibase

52373576

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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)	3.83	9.24	-114.07	3	2	2	21	254.462	6	↓ MOL2 SDF SMILES Flexibase

52373577

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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)	3.83	9.84	-110.62	3	2	2	21	254.462	6	↓ MOL2 SDF SMILES Flexibase

52373768

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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)	4.00	10.27	-107.88	3	2	2	21	254.462	7	↓ MOL2 SDF SMILES Flexibase

52373770

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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)	4.00	10.29	-104.91	3	2	2	21	254.462	7	↓ MOL2 SDF SMILES Flexibase

52373800

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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)	3.22	8.78	-110.78	3	2	2	21	226.408	6	↓ MOL2 SDF SMILES Flexibase

52373802

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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)	3.22	8.78	-110.8	3	2	2	21	226.408	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 16399
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 = 16399 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=16399&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": "16399"        

    });
</script>

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