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ZINC Item

Suppliers, Protomers, & Similar Substances

19437779

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: MFCD13561573 MFCD13561573

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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)	2.07	4.93	-32.74	2	2	1	16	197.346	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.07	4.07	-39.14	2	2	1	20	197.346	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.07	6.35	-101.64	3	2	2	21	198.354	2	↓ MOL2 SDF SMILES Flexibase

19997340

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)	4.87	8.65	-31.22	2	2	1	20	281.508	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.87	10.98	-102.73	3	2	2	21	282.516	5	↓ MOL2 SDF SMILES Flexibase

19997343

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)	4.87	8.28	-32.03	2	2	1	20	281.508	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.87	10.61	-102.02	3	2	2	21	282.516	5	↓ MOL2 SDF SMILES Flexibase

19997347

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)	4.87	8.13	-31.95	2	2	1	20	281.508	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.87	10.47	-101.82	3	2	2	21	282.516	5	↓ MOL2 SDF SMILES Flexibase

19997351

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)	4.87	8.69	-31.37	2	2	1	20	281.508	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.87	10.98	-103.04	3	2	2	21	282.516	5	↓ MOL2 SDF SMILES Flexibase

36878869

Analogs

52507717
33414799

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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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	8.3	-44.68	2	4	1	46	297.463	4	↓ MOL2 SDF SMILES Flexibase

36878870

Analogs

221027

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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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)	1.84	4.36	-48.4	3	5	1	66	299.435	4	↓ MOL2 SDF SMILES Flexibase

36878884

Analogs

33414799

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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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)	3.70	8.19	-43.43	2	4	1	46	297.463	4	↓ MOL2 SDF SMILES Flexibase

36878885

Analogs

33414799

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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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)	3.70	8.37	-42.94	2	4	1	46	297.463	4	↓ MOL2 SDF SMILES Flexibase

36878887

Analogs

33414799

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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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)	3.70	8.37	-43.14	2	4	1	46	297.463	4	↓ MOL2 SDF SMILES Flexibase

36878889

Analogs

33414799

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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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)	3.70	8.17	-43.5	2	4	1	46	297.463	4	↓ MOL2 SDF SMILES Flexibase

36878967

Analogs

52507717
33414799

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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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)	3.46	8.29	-44.63	2	4	1	46	297.463	4	↓ MOL2 SDF SMILES Flexibase

36878968

Analogs

52507717
33414799

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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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)	3.46	8.09	-44.29	2	4	1	46	297.463	4	↓ MOL2 SDF SMILES Flexibase

36878970

Analogs

52507717
33414799

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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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)	3.46	8.07	-44.42	2	4	1	46	297.463	4	↓ MOL2 SDF SMILES Flexibase

36878971

Analogs

52507717
33414799

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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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)	3.46	8.29	-44.67	2	4	1	46	297.463	4	↓ MOL2 SDF SMILES Flexibase

37092492

Analogs

45654153
45654155
1680246

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)	2.74	6.78	-34.93	2	2	1	16	265.343	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.74	5.39	-42.82	2	2	1	20	265.343	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.74	7.78	-108.89	3	2	2	21	266.351	3	↓ MOL2 SDF SMILES Flexibase

37092493

Analogs

45654153
45654155
1680246

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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)	3.42	6.76	-42.75	2	2	1	20	293.397	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.42	8.97	-109.27	3	2	2	21	294.405	4	↓ MOL2 SDF SMILES Flexibase

37092494

Analogs

45654153
45654155
1680246

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)	3.12	7.45	-34	2	2	1	16	279.37	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.12	6.2	-42.78	2	2	1	20	279.37	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.12	8.44	-109.28	3	2	2	21	280.378	4	↓ MOL2 SDF SMILES Flexibase

37092497

Analogs

45654153
45654155

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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	8.19	-34.65	2	2	1	16	293.397	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.62	6.96	-42.85	2	2	1	20	293.397	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.62	9.19	-111.18	3	2	2	21	294.405	5	↓ MOL2 SDF SMILES Flexibase

37099277

Analogs

1680246

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)	3.55	8.53	-33.3	2	2	1	16	293.397	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.55	7.28	-39.21	2	2	1	20	293.397	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.55	9.24	-103.9	3	2	2	21	294.405	3	↓ MOL2 SDF SMILES Flexibase

37099278

Analogs

1680246

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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)	3.55	8.93	-32.56	2	2	1	16	293.397	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.55	9.34	-106.9	3	2	2	21	294.405	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.55	7.03	-36.96	2	2	1	20	293.397	3	↓ MOL2 SDF SMILES Flexibase

37099279

Analogs

1680246

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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)	3.55	7.72	-34.77	2	2	1	16	293.397	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.55	8.6	-107.24	3	2	2	21	294.405	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.55	6.32	-41.87	2	2	1	20	293.397	3	↓ MOL2 SDF SMILES Flexibase

37099280

Analogs

1680246

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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)	3.55	8.51	-34.1	2	2	1	16	293.397	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.55	6.84	-38.68	2	2	1	20	293.397	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.55	9.15	-104.59	3	2	2	21	294.405	3	↓ MOL2 SDF SMILES Flexibase

37099629

Analogs

45654161
45654163

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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)	3.21	7.45	-33.19	2	2	1	16	265.343	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.21	5.81	-33.06	2	2	1	20	265.343	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.21	8.19	-98.26	3	2	2	21	266.351	3	↓ MOL2 SDF SMILES Flexibase

37099630

Analogs

45654161
45654163

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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)	3.21	7.45	-33.59	2	2	1	16	265.343	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.21	5.47	-33.77	2	2	1	20	265.343	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.21	7.86	-99.31	3	2	2	21	266.351	3	↓ MOL2 SDF SMILES Flexibase

37099631

Analogs

45654161
45654163

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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)	3.21	6.88	-33.19	2	2	1	16	265.343	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.21	5.58	-35	2	2	1	20	265.343	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.21	7.95	-99.76	3	2	2	21	266.351	3	↓ MOL2 SDF SMILES Flexibase

37099632

Analogs

45654161
45654163

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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)	3.21	7.78	-33.65	2	2	1	16	265.343	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.21	5.79	-32.09	2	2	1	20	265.343	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.21	8.19	-97.82	3	2	2	21	266.351	3	↓ MOL2 SDF SMILES Flexibase

37099633

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)	3.89	8.64	-30.87	2	2	1	16	293.397	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.89	7.18	-33.02	2	2	1	20	293.397	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.89	9.38	-98.52	3	2	2	21	294.405	4	↓ MOL2 SDF SMILES Flexibase

37099634

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)	3.89	8.63	-31.36	2	2	1	16	293.397	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.89	6.83	-33.71	2	2	1	20	293.397	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.89	9.05	-99.16	3	2	2	21	294.405	4	↓ MOL2 SDF SMILES Flexibase

37099635

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)	3.89	8.06	-30.81	2	2	1	16	293.397	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.89	6.95	-34.9	2	2	1	20	293.397	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.89	9.15	-100.06	3	2	2	21	294.405	4	↓ MOL2 SDF SMILES Flexibase

37099636

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)	3.89	8.96	-31.48	2	2	1	16	293.397	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.89	7.16	-32.08	2	2	1	20	293.397	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.89	9.38	-97.72	3	2	2	21	294.405	4	↓ MOL2 SDF SMILES Flexibase

37099637

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)	3.59	8.11	-32.17	2	2	1	16	279.37	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.59	6.62	-33.02	2	2	1	20	279.37	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.59	8.86	-98.66	3	2	2	21	280.378	4	↓ MOL2 SDF SMILES Flexibase

37099638

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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)	3.59	8.11	-32.84	2	2	1	16	279.37	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.59	6.28	-33.74	2	2	1	20	279.37	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.59	8.52	-99.6	3	2	2	21	280.378	4	↓ MOL2 SDF SMILES Flexibase

37099639

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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)	3.59	7.54	-32.15	2	2	1	16	279.37	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.59	6.39	-34.93	2	2	1	20	279.37	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.59	8.62	-100.15	3	2	2	21	280.378	4	↓ MOL2 SDF SMILES Flexibase

37099640

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45654161
45654163

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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)	3.59	8.44	-32.85	2	2	1	16	279.37	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.59	6.6	-32.08	2	2	1	20	279.37	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.59	8.85	-98.11	3	2	2	21	280.378	4	↓ MOL2 SDF SMILES Flexibase

37099645

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45654161
45654163

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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)	4.09	8.86	-32.82	2	2	1	16	293.397	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.09	7.37	-33.09	2	2	1	20	293.397	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.09	9.6	-100.46	3	2	2	21	294.405	5	↓ MOL2 SDF SMILES Flexibase

37099646

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45654161
45654163

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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)	4.09	8.85	-33.47	2	2	1	16	293.397	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.09	7.03	-33.81	2	2	1	20	293.397	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.09	9.27	-101.37	3	2	2	21	294.405	5	↓ MOL2 SDF SMILES Flexibase

37099647

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45654161
45654163

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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)	4.09	8.28	-32.78	2	2	1	16	293.397	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.09	7.14	-35	2	2	1	20	293.397	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.09	9.36	-101.9	3	2	2	21	294.405	5	↓ MOL2 SDF SMILES Flexibase

37099648

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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)	4.09	9.19	-33.24	2	2	1	16	293.397	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.09	7.37	-33.08	2	2	1	20	293.397	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.09	9.6	-100.46	3	2	2	21	294.405	5	↓ MOL2 SDF SMILES Flexibase

37099999

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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)	4.02	8.49	-30.06	2	2	1	16	293.397	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.02	9.41	-95.09	3	2	2	21	294.405	3	↓ MOL2 SDF SMILES Flexibase

37100000

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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)	4.02	8.8	-31.16	2	2	1	16	293.397	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.02	9.31	-96.73	3	2	2	21	294.405	3	↓ MOL2 SDF SMILES Flexibase

37100001

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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)	4.02	8.29	-32.13	2	2	1	16	293.397	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.02	9	-95.61	3	2	2	21	294.405	3	↓ MOL2 SDF SMILES Flexibase

37100002

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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)	4.02	8.61	-31.95	2	2	1	16	293.397	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.02	9.32	-96.29	3	2	2	21	294.405	3	↓ MOL2 SDF SMILES Flexibase

54824405

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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)	2.52	6.63	-53.98	2	5	1	70	280.392	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	5.74	-12.47	1	5	0	65	279.384	4	↓ MOL2 SDF SMILES Flexibase

54824406

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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)	2.52	6.85	-52.45	2	5	1	70	280.392	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	6.01	-11.47	1	5	0	65	279.384	4	↓ MOL2 SDF SMILES Flexibase

54824407

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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)	2.52	6.86	-52.88	2	5	1	70	280.392	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	5.84	-9.97	1	5	0	65	279.384	4	↓ MOL2 SDF SMILES Flexibase

54824408

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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)	2.52	6.63	-55.21	2	5	1	70	280.392	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	5.73	-12.1	1	5	0	65	279.384	4	↓ MOL2 SDF SMILES Flexibase

54824965

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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)	2.07	5.98	-41.96	2	3	1	40	222.356	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.07	6.86	-112.67	3	3	2	45	223.364	2	↓ MOL2 SDF SMILES Flexibase

54824966

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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)	2.07	6.26	-36.12	2	3	1	40	222.356	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.07	7.09	-105.56	3	3	2	45	223.364	2	↓ MOL2 SDF SMILES Flexibase

54824967

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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)	2.07	6.09	-34.61	2	3	1	40	222.356	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.07	7.08	-105.68	3	3	2	45	223.364	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 47765
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 = 47765 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=47765&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": "47765"        

    });
</script>

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