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ZINC Item

Suppliers, Protomers, & Similar Substances

49917714

Analogs

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Popular Name: diethyl diethyl

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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)	5.41	13.2	-22.65	1	10	0	119	579.646	12	↓ MOL2 SDF SMILES Flexibase

49917715

Analogs

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Popular Name: diethyl diethyl

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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)	5.41	13.94	-25.86	1	10	0	119	579.646	12	↓ MOL2 SDF SMILES Flexibase

49917716

Analogs

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Popular Name: diethyl diethyl

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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)	5.41	13.93	-25.95	1	10	0	119	579.646	12	↓ MOL2 SDF SMILES Flexibase

49917717

Analogs

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Popular Name: diethyl diethyl

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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)	5.41	13	-22.24	1	10	0	119	579.646	12	↓ MOL2 SDF SMILES Flexibase

20123890

Analogs

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Popular Name: isopropyl isopropyl

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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)	6.10	14.26	-21.46	1	4	0	55	453.941	5	↓ MOL2 SDF SMILES Flexibase

20123892

Analogs

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Popular Name: isopropyl isopropyl

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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)	6.10	14.82	-29.66	1	4	0	55	453.941	5	↓ MOL2 SDF SMILES Flexibase

20123894

Analogs

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Popular Name: isopropyl isopropyl

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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)	6.10	14.27	-21.56	1	4	0	55	453.941	5	↓ MOL2 SDF SMILES Flexibase

20123895

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: isopropyl isopropyl

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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)	6.10	14.26	-21.58	1	4	0	55	453.941	5	↓ MOL2 SDF SMILES Flexibase

20235522

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)	5.84	13.44	-22.11	1	5	0	65	485.502	7	↓ MOL2 SDF SMILES Flexibase

20235526

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)	5.84	13.54	-21.79	1	5	0	65	485.502	7	↓ MOL2 SDF SMILES Flexibase

20235530

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)	5.84	13.53	-21.78	1	5	0	65	485.502	7	↓ MOL2 SDF SMILES Flexibase

20235534

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)	5.84	13.54	-28.12	1	5	0	65	485.502	7	↓ MOL2 SDF SMILES Flexibase

59417021

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)	4.54	8.79	-21.09	2	5	0	82	386.451	3	↓ MOL2 SDF SMILES Flexibase

59417022

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)	4.54	8.77	-21.15	2	5	0	82	386.451	3	↓ MOL2 SDF SMILES Flexibase

59417023

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)	4.54	8.79	-21	2	5	0	82	386.451	3	↓ MOL2 SDF SMILES Flexibase

59417024

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)	4.54	8.8	-21.18	2	5	0	82	386.451	3	↓ MOL2 SDF SMILES Flexibase

1132153

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)	6.31	14.95	-26.72	1	4	0	55	487.493	6	↓ MOL2 SDF SMILES Flexibase

1132158

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)	6.31	14.83	-28.34	1	4	0	55	487.493	6	↓ MOL2 SDF SMILES Flexibase

1132160

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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)	6.31	14.95	-26.71	1	4	0	55	487.493	6	↓ MOL2 SDF SMILES Flexibase

1132163

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)	6.31	14.55	-19.95	1	4	0	55	487.493	6	↓ MOL2 SDF SMILES Flexibase

2085388

Analogs

2788635
2788637
2788638

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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)	5.92	13.63	-27.12	1	6	0	74	496.003	9	↓ MOL2 SDF SMILES Flexibase

2085389

Analogs

2788635
2788637
2788638

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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)	5.92	13.48	-25.23	1	6	0	74	496.003	9	↓ MOL2 SDF SMILES Flexibase

2085390

Analogs

2788635
2788637
2788638

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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)	5.92	13.56	-24.71	1	6	0	74	496.003	9	↓ MOL2 SDF SMILES Flexibase

2085391

Analogs

2788635
2788637
2788638

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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)	5.92	13.49	-25.23	1	6	0	74	496.003	9	↓ MOL2 SDF SMILES Flexibase

2784244

Analogs

2784245
2784246
2784247
2990552
2990553

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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)	6.57	14.79	-15.94	1	4	0	55	435.951	6	↓ MOL2 SDF SMILES Flexibase

2784245

Analogs

2784246
2784247
2990552
2990553
2775212

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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)	6.57	14.78	-18.88	1	4	0	55	435.951	6	↓ MOL2 SDF SMILES Flexibase

2784246

Analogs

2784247
2990552
2990553
2775212

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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)	6.57	14.78	-15.89	1	4	0	55	435.951	6	↓ MOL2 SDF SMILES Flexibase

2784247

Analogs

2990552
2990553
2775212

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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)	6.57	14.78	-18.8	1	4	0	55	435.951	6	↓ MOL2 SDF SMILES Flexibase

2784278

Analogs

2784279
2784280
2784281
2771860

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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)	6.52	12.31	-22.13	2	7	0	94	526.029	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.52	13.1	-67.8	1	7	-1	97	525.021	9	↓ MOL2 SDF SMILES Flexibase

2784279

Analogs

2784280
2784281
2784278

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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)	6.52	12.3	-21.89	2	7	0	94	526.029	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.52	13.1	-66.93	1	7	-1	97	525.021	9	↓ MOL2 SDF SMILES Flexibase

2784280

Analogs

2784281
2784278

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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)	6.52	12.3	-22.12	2	7	0	94	526.029	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.52	13.1	-66.47	1	7	-1	97	525.021	9	↓ MOL2 SDF SMILES Flexibase

2784281

Analogs

2784278

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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)	6.52	12.31	-22.12	2	7	0	94	526.029	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.52	13.1	-67.64	1	7	-1	97	525.021	9	↓ MOL2 SDF SMILES Flexibase

2784377

Analogs

2784378
2784379
2784380
2788532
2788533

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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)	5.04	14	-24.31	1	9	0	120	520.582	10	↓ MOL2 SDF SMILES Flexibase

2784378

Analogs

2784379
2784380
2788532
2788533
2788534

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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)	5.04	14.23	-34.18	1	9	0	120	520.582	10	↓ MOL2 SDF SMILES Flexibase

2784379

Analogs

2784380
2788532
2788533
2788534
2788535

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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)	5.04	14.06	-25.8	1	9	0	120	520.582	10	↓ MOL2 SDF SMILES Flexibase

2784380

Analogs

2788532
2788533
2788534
2788535
19955693

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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)	5.04	14.22	-32.83	1	9	0	120	520.582	10	↓ MOL2 SDF SMILES Flexibase

2788510

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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)	6.84	14.54	-24.02	1	6	0	74	530.448	8	↓ MOL2 SDF SMILES Flexibase

2788511

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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)	6.84	14.43	-20.11	1	6	0	74	530.448	8	↓ MOL2 SDF SMILES Flexibase

2788512

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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)	6.84	14.54	-24.3	1	6	0	74	530.448	8	↓ MOL2 SDF SMILES Flexibase

2788513

Analogs

19892519
19892522
19892524
19892526

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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)	6.84	14.45	-19.94	1	6	0	74	530.448	8	↓ MOL2 SDF SMILES Flexibase

2788528

Analogs

2788529
2788530
2788531
3639951
20109671

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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)	4.54	12.28	-22.14	1	8	0	100	505.567	10	↓ MOL2 SDF SMILES Flexibase

2788529

Analogs

2788530
2788531
3639951
20109671
20109672

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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)	4.54	12.3	-20.51	1	8	0	100	505.567	10	↓ MOL2 SDF SMILES Flexibase

2788530

Analogs

2788528

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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)	4.54	12.3	-22.89	1	8	0	100	505.567	10	↓ MOL2 SDF SMILES Flexibase

2788531

Analogs

2788528

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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)	4.54	12.3	-22.06	1	8	0	100	505.567	10	↓ MOL2 SDF SMILES Flexibase

2788532

Analogs

2788533
2788534
2788535
2784377
2784378

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Activity (Go SEA)

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)	4.30	12.33	-25.05	1	9	0	120	492.528	9	↓ MOL2 SDF SMILES Flexibase

2788533

Analogs

2788534
2788535
2784377
2784378

Draw Identity 99% 90% 80% 70%

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Activity (Go SEA)

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)	4.30	12.32	-25.11	1	9	0	120	492.528	9	↓ MOL2 SDF SMILES Flexibase

2788534

Analogs

2788535
2784377
2784378

Draw Identity 99% 90% 80% 70%

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Activity (Go SEA)

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)	4.30	12.31	-26.1	1	9	0	120	492.528	9	↓ MOL2 SDF SMILES Flexibase

2788535

Analogs

2784377
2784378

Draw Identity 99% 90% 80% 70%

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Activity (Go SEA)

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)	4.30	12.34	-24.06	1	9	0	120	492.528	9	↓ MOL2 SDF SMILES Flexibase

2788536

Analogs

2788537
2788538
2788539
2925337
2925341

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)	6.56	14.69	-20.4	1	5	0	65	500.422	8	↓ MOL2 SDF SMILES Flexibase

2788537

Analogs

2788538
2925337
2925341
2925350
2758100

Draw Identity 99% 90% 80% 70%

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Activity (Go SEA)

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)	6.56	14.68	-20.58	1	5	0	65	500.422	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 9191
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 = 9191 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=9191&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": "9191"        

    });
</script>

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