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ZINC Item

Suppliers, Protomers, & Similar Substances

11541287

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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)	5.07	-0.18	-8.55	1	3	0	46	334.441	3	↓ MOL2 SDF SMILES Flexibase

11541354

Analogs

11541355
4289675
4289691

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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)	4.48	-0.96	-9.07	1	3	0	46	306.387	3	↓ MOL2 SDF SMILES Flexibase

11541355

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4289675
11541354

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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)	4.85	-0.29	-8.74	1	3	0	46	320.414	3	↓ MOL2 SDF SMILES Flexibase

53368650

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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)	3.29	9.11	-16.14	1	5	0	64	395.406	6	↓ MOL2 SDF SMILES Flexibase

19989720

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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)	3.26	5.66	-15.82	2	6	0	84	389.502	7	↓ MOL2 SDF SMILES Flexibase

19989724

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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)	3.48	5.61	-15.84	2	6	0	84	389.502	7	↓ MOL2 SDF SMILES Flexibase

19991180

Analogs

1281860
1281867

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Popular Name: 2-methoxyethyl 2-methoxyethyl

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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)	3.02	10.35	-17.23	0	6	0	70	372.446	7	↓ MOL2 SDF SMILES Flexibase

19992431

Analogs

31944544

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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)	4.10	10.14	-11.82	0	3	0	35	298.411	2	↓ MOL2 SDF SMILES Flexibase

19992574

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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)	3.33	7.22	-13.34	0	4	0	44	300.383	3	↓ MOL2 SDF SMILES Flexibase

19992592

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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)	3.91	5.81	-11.65	1	4	0	55	304.396	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.37	4.7	-46.83	0	4	-1	58	303.388	4	↓ MOL2 SDF SMILES Flexibase

19992600

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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)	4.36	6.46	-11.84	1	4	0	55	318.423	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.82	5.36	-47.34	0	4	-1	58	317.415	4	↓ MOL2 SDF SMILES Flexibase

19992645

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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)	3.02	7.96	-16.51	1	5	0	80	358.444	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.78	7.96	-38.16	1	5	-1	86	357.436	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.48	6.85	-52.61	0	5	-1	83	357.436	5	↓ MOL2 SDF SMILES Flexibase

19992654

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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)	3.24	8.67	-16.84	1	5	0	80	372.471	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.00	8.67	-39.27	1	5	-1	86	371.463	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.70	7.56	-54.04	0	5	-1	83	371.463	5	↓ MOL2 SDF SMILES Flexibase

19992671

Analogs

31944549
31944557
3456766

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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)	3.49	7.43	-13.4	1	4	0	63	316.407	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.95	6.31	-48.67	0	4	-1	66	315.399	4	↓ MOL2 SDF SMILES Flexibase

19992688

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)	3.56	11.59	-14.62	0	5	0	61	356.447	6	↓ MOL2 SDF SMILES Flexibase

19992703

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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)	4.14	9.24	-14.65	1	5	0	72	360.46	7	↓ MOL2 SDF SMILES Flexibase

19992712

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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)	4.37	10.04	-14.93	1	5	0	72	374.487	7	↓ MOL2 SDF SMILES Flexibase

19992743

Analogs

3456766

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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)	3.85	8.39	-13.14	1	4	0	63	330.434	4	↓ MOL2 SDF SMILES Flexibase

19992746

Analogs

31944549
31944557

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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)	3.85	8.4	-13.13	1	4	0	63	330.434	4	↓ MOL2 SDF SMILES Flexibase

19992760

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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)	4.07	9.11	-13.27	1	4	0	63	344.461	4	↓ MOL2 SDF SMILES Flexibase

19992762

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)	4.07	9.11	-13.29	1	4	0	63	344.461	4	↓ MOL2 SDF SMILES Flexibase

19992765

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)	4.30	9.05	-13.26	1	4	0	63	344.461	4	↓ MOL2 SDF SMILES Flexibase

19992768

Analogs

31944549
31944557
3456766

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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)	4.30	9.05	-13.25	1	4	0	63	344.461	4	↓ MOL2 SDF SMILES Flexibase

19993518

Analogs

31944544
1281856

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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)	2.73	7.11	-16.73	1	4	0	55	300.383	3	↓ MOL2 SDF SMILES Flexibase

19993524

Analogs

31944765
31944767
31944768

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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)	3.51	8	-16.32	1	4	0	55	379.279	4	↓ MOL2 SDF SMILES Flexibase

19993530

Analogs

31944548
4289651
4289691

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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)	3.31	4.13	-13.32	2	4	0	66	304.396	4	↓ MOL2 SDF SMILES Flexibase

19993539

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)	3.53	4.85	-13.58	2	4	0	66	318.423	4	↓ MOL2 SDF SMILES Flexibase

19993542

Analogs

4289651
4289691

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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)	3.76	4.79	-13.41	2	4	0	66	318.423	4	↓ MOL2 SDF SMILES Flexibase

19993565

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)	2.08	4.83	-18.19	2	5	0	75	330.409	4	↓ MOL2 SDF SMILES Flexibase

19993568

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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	4.92	-18.64	2	5	0	75	330.409	4	↓ MOL2 SDF SMILES Flexibase

19993596

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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)	2.89	2.58	-14.38	3	5	0	86	348.449	5	↓ MOL2 SDF SMILES Flexibase

19993599

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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)	2.89	2.6	-14.41	3	5	0	86	348.449	5	↓ MOL2 SDF SMILES Flexibase

19993602

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)	3.11	2.52	-14.41	3	5	0	86	348.449	5	↓ MOL2 SDF SMILES Flexibase

19993605

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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	2.54	-14.3	3	5	0	86	348.449	5	↓ MOL2 SDF SMILES Flexibase

11990247

Analogs

15670849
27664003
34463417

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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)	3.27	0.86	-12.21	0	3	0	35	270.357	2	↓ MOL2 SDF SMILES Flexibase

11990442

Analogs

14183255
32173563

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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)	2.74	1.64	-14.89	0	5	0	61	328.393	6	↓ MOL2 SDF SMILES Flexibase

11990476

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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)	2.28	-1.62	-20.16	1	7	0	82	401.488	8	↓ MOL2 SDF SMILES Flexibase

11990477

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1945181
1945224
2614695

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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)	1.27	-1.42	-23.48	1	8	0	92	403.46	8	↓ MOL2 SDF SMILES Flexibase

11990621

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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)	1.95	-3.76	-30.33	3	7	0	107	421.276	3	↓ MOL2 SDF SMILES Flexibase

11990622

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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)	1.96	-2.39	-31.96	3	7	0	107	370.434	3	↓ MOL2 SDF SMILES Flexibase

11990623

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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)	1.82	-3.15	-30.36	3	7	0	107	376.825	3	↓ MOL2 SDF SMILES Flexibase

20362721

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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)	3.53	7.79	-12.28	1	3	0	46	308.765	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.99	6.61	-38.93	0	3	-1	49	307.757	2	↓ MOL2 SDF SMILES Flexibase

20362722

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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)	3.97	8.17	-12.87	1	3	0	46	304.802	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.43	7.18	-42.33	0	3	-1	49	303.794	2	↓ MOL2 SDF SMILES Flexibase

36154214

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36154231

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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	9.31	-54.8	3	4	1	62	342.488	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.54	6.97	-45.4	2	4	0	65	341.48	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.08	8.09	-11	2	4	0	58	341.48	5	↓ MOL2 SDF SMILES Flexibase

36154222

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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)	3.63	8.36	-51.44	3	4	1	62	328.461	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.09	6.05	-43.84	2	4	0	65	327.453	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.63	7.19	-11.07	2	4	0	58	327.453	4	↓ MOL2 SDF SMILES Flexibase

36154231

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36154214

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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)	3.84	8.6	-54.74	3	4	1	62	328.461	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.29	6.26	-46.47	2	4	0	65	327.453	5	↓ MOL2 SDF SMILES Flexibase

36154234

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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)	3.88	8.44	-53.86	3	4	1	62	348.879	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.34	6.06	-42.88	2	4	0	65	347.871	5	↓ MOL2 SDF SMILES Flexibase

36154240

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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)	3.43	7.51	-50.59	3	4	1	62	334.852	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.89	5.14	-41.78	2	4	0	65	333.844	4	↓ MOL2 SDF SMILES Flexibase

36154253

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36154403

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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)	3.65	8.44	-54.73	3	4	1	62	328.461	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.11	6.07	-43.37	2	4	0	65	327.453	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.65	7.08	-10.2	2	4	0	58	327.453	5	↓ MOL2 SDF SMILES Flexibase

36154266

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36154428

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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)	4.18	9.03	-56.43	3	4	1	62	342.488	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.64	6.66	-44.35	2	4	0	65	341.48	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.18	7.67	-10.27	2	4	0	58	341.48	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 24418
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 = 24418 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=24418&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": "24418"        

    });
</script>

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