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ZINC Item

Suppliers, Protomers, & Similar Substances

749

Analogs

2015796
8061224

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Popular Name: icam icam

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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)	1.72	-1.84	-9.34	2	5	0	75	314.728	2	↓ MOL2 SDF SMILES Flexibase

62037678

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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)	1.11	6.5	-34.88	2	4	1	54	273.356	2	↓ MOL2 SDF SMILES Flexibase

62037679

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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)	1.11	6.81	-33.94	2	4	1	54	273.356	2	↓ MOL2 SDF SMILES Flexibase

62037680

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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)	1.11	6.79	-35.9	2	4	1	54	273.356	2	↓ MOL2 SDF SMILES Flexibase

62037681

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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)	1.11	6.51	-36.68	2	4	1	54	273.356	2	↓ MOL2 SDF SMILES Flexibase

52918834

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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)	1.46	7.16	-9.26	2	4	0	63	280.327	3	↓ MOL2 SDF SMILES Flexibase

36157698

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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	8.52	-15.96	0	4	0	61	280.258	1	↓ MOL2 SDF SMILES Flexibase

36158718

Analogs

8060936

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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)	1.64	6.31	-39.53	3	4	1	65	285.298	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.64	5.79	-11.95	2	4	0	63	284.29	2	↓ MOL2 SDF SMILES Flexibase

12538058

Analogs

12538060

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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)	5.34	14.99	-15.12	0	9	0	113	525.561	5	↓ MOL2 SDF SMILES Flexibase

12538060

Analogs

12538058

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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)	5.34	15.17	-19.09	0	9	0	113	525.561	5	↓ MOL2 SDF SMILES Flexibase

36864915

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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	8.37	-59.63	0	5	-1	78	274.296	4	↓ MOL2 SDF SMILES Flexibase

36864916

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)	-0.64	8.47	-59.9	0	5	-1	78	274.296	4	↓ MOL2 SDF SMILES Flexibase

36881018

Analogs

3885192

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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)	0.25	6.55	-51.46	3	4	1	65	281.335	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.25	6.25	-12.08	2	4	0	63	280.327	2	↓ MOL2 SDF SMILES Flexibase

36881019

Analogs

3885192

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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)	0.25	6.55	-51.85	3	4	1	65	281.335	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.25	6.22	-12.64	2	4	0	63	280.327	2	↓ MOL2 SDF SMILES Flexibase

36881042

Analogs

3018839

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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)	0.23	6.54	-51.13	3	4	1	65	281.335	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.23	6.21	-12.98	2	4	0	63	280.327	2	↓ MOL2 SDF SMILES Flexibase

36881043

Analogs

3018839

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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)	0.23	6.55	-50.66	3	4	1	65	281.335	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.23	6.22	-12.22	2	4	0	63	280.327	2	↓ MOL2 SDF SMILES Flexibase

36881066

Analogs

13777016
13777018

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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)	0.20	6.68	-46.65	3	4	1	65	281.335	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.20	6.36	-11.97	2	4	0	63	280.327	2	↓ MOL2 SDF SMILES Flexibase

36881067

Analogs

13777016
13777018

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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)	0.20	6.76	-46.99	3	4	1	65	281.335	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.20	6.43	-12.53	2	4	0	63	280.327	2	↓ MOL2 SDF SMILES Flexibase

36881172

Analogs

3814232

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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)	0.01	5.11	-45.67	3	4	1	65	259.329	1	↓ MOL2 SDF SMILES Flexibase

36881185

Analogs

3814232

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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)	0.92	6.81	-40.68	2	4	1	54	273.356	2	↓ MOL2 SDF SMILES Flexibase

36881197

Analogs

3814232

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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)	1.30	7.65	-39.19	2	4	1	54	287.383	3	↓ MOL2 SDF SMILES Flexibase

36965042

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)	1.30	6.64	-9.49	2	4	0	63	300.745	2	↓ MOL2 SDF SMILES Flexibase

36965043

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)	0.67	6.26	-9.67	2	4	0	63	266.3	2	↓ MOL2 SDF SMILES Flexibase

36965044

Analogs

41157370
41157618

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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)	-0.71	3.55	-44.01	3	4	1	65	219.264	3	↓ MOL2 SDF SMILES Flexibase

36965045

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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)	0.37	7.59	-61.84	0	6	-1	91	284.247	3	↓ MOL2 SDF SMILES Flexibase

36965046

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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)	0.82	6.01	-8.25	0	3	0	37	223.659	2	↓ MOL2 SDF SMILES Flexibase

36965047

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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)	1.09	6.8	-8.97	0	3	0	37	237.686	3	↓ MOL2 SDF SMILES Flexibase

36965048

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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)	-0.28	4.6	-37.23	3	5	1	74	275.328	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.28	3.32	-9.06	2	5	0	70	274.32	5	↓ MOL2 SDF SMILES Flexibase

36965049

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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)	-0.28	4.62	-37.4	3	5	1	74	275.328	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.28	3.28	-8.96	2	5	0	70	274.32	5	↓ MOL2 SDF SMILES Flexibase

36965050

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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	2.99	-39.27	3	5	1	74	249.29	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.64	1.56	-9.11	2	5	0	70	248.282	4	↓ MOL2 SDF SMILES Flexibase

36965051

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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	3.07	-39.35	3	5	1	74	249.29	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.64	1.57	-8.97	2	5	0	70	248.282	4	↓ MOL2 SDF SMILES Flexibase

36965052

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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)	1.35	8.78	-11.02	0	4	0	61	276.295	2	↓ MOL2 SDF SMILES Flexibase

36965053

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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	5.17	-11.73	0	4	0	61	200.197	1	↓ MOL2 SDF SMILES Flexibase

36965054

Analogs

8060146
8060381
8061151
8061241
8061427

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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)	-1.13	3.53	-15.41	1	6	0	70	287.319	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.13	4.83	-53.5	2	6	1	74	288.327	2	↓ MOL2 SDF SMILES Flexibase

54433257

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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)	2.20	6.92	-18.15	1	5	0	66	277.283	1	↓ MOL2 SDF SMILES Flexibase

62542646

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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)	0.31	5.24	-11.76	0	4	0	54	217.224	3	↓ MOL2 SDF SMILES Flexibase

57935773

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.87	2.97	-8.93	1	3	0	46	175.187	0	↓ MOL2 SDF SMILES Flexibase

57936619

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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)	1.34	3.73	-8.89	1	3	0	46	189.214	1	↓ MOL2 SDF SMILES Flexibase

57937862

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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)	1.93	4.21	-8.71	1	3	0	46	203.241	1	↓ MOL2 SDF SMILES Flexibase

57939378

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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)	2.13	4.62	-8.73	1	3	0	46	217.268	1	↓ MOL2 SDF SMILES Flexibase

14797985

Analogs

8060396

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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)	3.09	9.93	-14.14	1	5	0	66	380.488	4	↓ MOL2 SDF SMILES Flexibase

14797986

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8060396

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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)	3.09	9.91	-14.01	1	5	0	66	380.488	4	↓ MOL2 SDF SMILES Flexibase

69077438

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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)	0.86	7.01	-30.51	2	4	1	54	259.329	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.86	6.18	-7.55	1	4	0	49	258.321	4	↓ MOL2 SDF SMILES Flexibase

69077442

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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)	0.86	7.03	-32.58	2	4	1	54	259.329	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.86	6.21	-7.77	1	4	0	49	258.321	4	↓ MOL2 SDF SMILES Flexibase

69077460

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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)	1.24	7.81	-29.55	2	4	1	54	273.356	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.24	7.09	-7.37	1	4	0	49	272.348	5	↓ MOL2 SDF SMILES Flexibase

69077463

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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)	1.24	8.03	-31.31	2	4	1	54	273.356	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.24	7.11	-7.53	1	4	0	49	272.348	5	↓ MOL2 SDF SMILES Flexibase

69077467

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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	8.56	-29.79	2	4	1	54	287.383	6	↓ MOL2 SDF SMILES Flexibase

69077471

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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	8.78	-31.69	2	4	1	54	287.383	6	↓ MOL2 SDF SMILES Flexibase

69077518

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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)	0.26	7.25	-13.1	0	4	0	54	243.262	3	↓ MOL2 SDF SMILES Flexibase

62947253

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.87	6.56	-56.33	0	6	-1	90	281.247	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 490
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 = 490 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=490&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": "490"        

    });
</script>

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