ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

5563373

Analogs

5685997
6386558

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)	3.04	0.02	-12.11	0	5	0	55	319.401	4	↓ MOL2 SDF SMILES Flexibase

19447720

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)	1.09	9	-20.63	0	8	0	81	417.535	4	↓ MOL2 SDF SMILES Flexibase

19447730

Analogs

36748670

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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)	1.28	7.36	-15.59	1	6	0	72	355.438	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.28	7.21	-40.48	2	6	1	73	356.446	5	↓ MOL2 SDF SMILES Flexibase

19447752

Analogs

36748702

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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)	2.60	6.72	-20.02	1	7	0	81	399.472	4	↓ MOL2 SDF SMILES Flexibase

36331903

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)	2.40	10.75	-63.71	0	9	-1	113	462.873	5	↓ MOL2 SDF SMILES Flexibase

36338838

Analogs

35485626
35485630

Draw Identity 99% 90% 80% 70%

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)	3.19	10.63	-26.21	0	9	0	98	497.573	6	↓ MOL2 SDF SMILES Flexibase

36338840

Analogs

35485626
35485630

Draw Identity 99% 90% 80% 70%

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)	3.19	9.33	-24.93	0	9	0	98	497.573	6	↓ MOL2 SDF SMILES Flexibase

36338872

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)	1.22	7.89	-49.53	2	8	1	89	389.476	8	↓ MOL2 SDF SMILES Flexibase

36338873

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)	1.22	6.87	-51.07	2	8	1	89	389.476	8	↓ MOL2 SDF SMILES Flexibase

36338891

Analogs

42696870
42696872
15905486
15905488
15905490

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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	8.73	-27	0	10	0	102	498.561	5	↓ MOL2 SDF SMILES Flexibase

36338893

Analogs

42696870
42696872
15905486
15905488
15905490

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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	7.4	-25.41	0	10	0	102	498.561	5	↓ MOL2 SDF SMILES Flexibase

36338941

Analogs

15905505
15905507
15905509

Draw Identity 99% 90% 80% 70%

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)	0.34	7.37	-19.23	0	9	0	92	426.473	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.34	7.84	-44.55	1	9	1	94	427.481	5	↓ MOL2 SDF SMILES Flexibase

36338942

Analogs

15905505
15905507
15905509

Draw Identity 99% 90% 80% 70%

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)	0.34	6.02	-18.89	0	9	0	92	426.473	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.34	6.48	-51.77	1	9	1	94	427.481	5	↓ MOL2 SDF SMILES Flexibase

36338945

Analogs

15905556

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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)	1.58	6.56	-23.26	1	8	0	94	395.415	5	↓ MOL2 SDF SMILES Flexibase

36338946

Analogs

15905556

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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)	1.58	5.78	-15.23	1	8	0	94	395.415	5	↓ MOL2 SDF SMILES Flexibase

12404536

Analogs

12404537
12404583
34797899
34797900
34797931

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Popular Name: QA-7531 QA-7531

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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)	0.78	-1.86	-56.36	0	6	-1	79	294.327	6	↓ MOL2 SDF SMILES Flexibase

12404537

Analogs

12404583
34797899
34797900
34797931
34797932

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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)	0.78	-1.77	-59.76	0	6	-1	79	294.327	6	↓ MOL2 SDF SMILES Flexibase

12404538

Analogs

3881809

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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)	1.51	-1.09	-59.37	0	6	-1	79	300.29	3	↓ MOL2 SDF SMILES Flexibase

12404539

Analogs

532381

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Popular Name: MFCD04116079 MFCD04116079

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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)	1.08	-2.04	-54.91	0	5	-1	70	290.32	3	↓ MOL2 SDF SMILES Flexibase

12404540

Analogs

34797991
34797992
5186884
539385

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Popular Name: MFCD04116080 MFCD04116080

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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)	1.18	-1.71	-58.4	0	5	-1	70	262.285	2	↓ MOL2 SDF SMILES Flexibase

12404541

Analogs

2553867
3882699

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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	-1.53	-73.31	1	6	0	74	292.335	2	↓ MOL2 SDF SMILES Flexibase

12404542

Analogs

4237632

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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)	2.98	1.56	-51.82	0	5	-1	70	372.706	3	↓ MOL2 SDF SMILES Flexibase

12404543

Analogs

12404544
14943592
529026
5912052
4099750

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Popular Name: QA-3982 QA-3982

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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)	0.45	-1.23	-57.2	0	6	-1	83	299.306	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.45	-1.11	-67.22	1	6	0	84	300.314	3	↓ MOL2 SDF SMILES Flexibase

12404544

Analogs

14943592
529026
5912052
4099750

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Popular Name: QA-3982 QA-3982

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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)	0.45	-1.26	-56.54	0	6	-1	83	299.306	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.45	-1.15	-69.1	1	6	0	84	300.314	3	↓ MOL2 SDF SMILES Flexibase

12404545

Analogs

34798038
34798039
1301217
4237634

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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)	0.81	-0.47	-59.9	0	8	-1	97	374.369	6	↓ MOL2 SDF SMILES Flexibase

12404546

Analogs

3882457

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Popular Name: MFCD06411479 MFCD06411479

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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)	-0.11	-2.01	-60.96	0	6	-1	83	285.279	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.11	-1.9	-74.99	1	6	0	84	286.287	3	↓ MOL2 SDF SMILES Flexibase

12404547

Analogs

4237636

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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)	2.25	-0.44	-56.6	0	5	-1	70	322.699	2	↓ MOL2 SDF SMILES Flexibase

12404548

Analogs

4237639

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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)	2.44	-1.55	-51.85	0	5	-1	70	353.181	3	↓ MOL2 SDF SMILES Flexibase

12404549

Analogs

4044122
4099737

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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)	1.22	-1.2	-56.34	0	5	-1	70	250.274	4	↓ MOL2 SDF SMILES Flexibase

12404550

Analogs

12404551
4237644

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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)	2.39	0.06	-56.75	0	6	-1	79	340.355	5	↓ MOL2 SDF SMILES Flexibase

12404551

Analogs

4237644

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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)	2.39	0.18	-55.98	0	6	-1	79	340.355	5	↓ MOL2 SDF SMILES Flexibase

12404552

Analogs

12404553
355911

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Popular Name: QA-3103 QA-3103

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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)	2.38	0.14	-54.09	0	5	-1	70	310.329	4	↓ MOL2 SDF SMILES Flexibase

12404553

Analogs

4028984
4028985
4028986

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Popular Name: QA-3103 QA-3103

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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)	2.38	0.42	-74.16	0	5	-1	70	310.329	4	↓ MOL2 SDF SMILES Flexibase

12404554

Analogs

12404555
4237648

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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)	4.44	0.82	-54.54	0	5	-1	70	366.437	5	↓ MOL2 SDF SMILES Flexibase

12404555

Analogs

4237648

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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)	4.44	1.24	-53.9	0	5	-1	70	366.437	5	↓ MOL2 SDF SMILES Flexibase

12404556

Analogs

12404557
5389818

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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)	2.96	0.09	-59.12	0	6	-1	79	354.382	5	↓ MOL2 SDF SMILES Flexibase

12404557

Analogs

5389818

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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)	2.96	0.43	-58.46	0	6	-1	79	354.382	5	↓ MOL2 SDF SMILES Flexibase

12404558

Analogs

12404559
13424841
13424842
1164757

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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)	3.06	-0.15	-50.85	0	5	-1	70	344.774	4	↓ MOL2 SDF SMILES Flexibase

12404559

Analogs

13424841
13424842
1164757

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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)	3.06	0.33	-72.53	0	5	-1	70	344.774	4	↓ MOL2 SDF SMILES Flexibase

12404560

Analogs

12404561
4237658

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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)	3.15	1.22	-49.35	0	5	-1	70	362.764	4	↓ MOL2 SDF SMILES Flexibase

12404561

Analogs

4237658

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)	3.15	1.05	-74.73	0	5	-1	70	362.764	4	↓ MOL2 SDF SMILES Flexibase

12404562

Analogs

12404563
4237660

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.19	-0.76	-50.72	0	5	-1	70	389.225	4	↓ MOL2 SDF SMILES Flexibase

12404563

Analogs

4237660

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)	3.19	-0.28	-72.39	0	5	-1	70	389.225	4	↓ MOL2 SDF SMILES Flexibase

12404564

Analogs

12404565
4237662

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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)	3.04	-0.01	-54.47	0	5	-1	70	344.774	4	↓ MOL2 SDF SMILES Flexibase

12404565

Analogs

4237662

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)	3.04	0.12	-77.88	0	5	-1	70	344.774	4	↓ MOL2 SDF SMILES Flexibase

12404566

Analogs

217073
244453

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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)	1.18	-1.24	-59.59	0	5	-1	70	284.291	3	↓ MOL2 SDF SMILES Flexibase

12404583

Analogs

34797899
34797900
34797931
34797932
3882385

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Popular Name: MFCD04116081 MFCD04116081

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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)	0.04	-2	-57.51	0	6	-1	79	266.273	5	↓ MOL2 SDF SMILES Flexibase

13424769

Analogs

3882383

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)	0.46	3.49	-57.39	0	5	-1	70	236.247	2	↓ MOL2 SDF SMILES Flexibase

13424776

Analogs

2146462

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl benzyl

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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)	3.75	9.51	-14.03	0	6	0	65	391.423	6	↓ MOL2 SDF SMILES Flexibase

13424777

Analogs

4044120
4454624

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)	2.64	8.19	-59.7	0	5	-1	70	320.324	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 2011
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 = 2011 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=2011&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": "2011"        

    });
</script>

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