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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

6878881

Analogs

16934245
39866602
39866614
39866691

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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)	4.23	0.83	-58.02	0	8	-1	102	427.458	6	↓ MOL2 SDF SMILES Flexibase

6878882

Analogs

39866588
6600538

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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)	4.40	1.49	-59.68	0	7	-1	92	421.454	6	↓ MOL2 SDF SMILES Flexibase

6878883

Analogs

6600553

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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	-0.13	-107.94	0	9	-2	133	440.433	7	↓ MOL2 SDF SMILES Flexibase

6878997

Analogs

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Popular Name: methyl methyl

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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)	4.72	9.06	-12.41	1	6	0	81	386.404	6	↓ MOL2 SDF SMILES Flexibase

36127407

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)	4.26	5.95	-19.67	2	8	0	121	389.364	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.77	7.63	-90.6	0	8	-2	122	387.348	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.77	8.12	-59.56	1	8	-1	120	388.356	5	↓ MOL2 SDF SMILES Flexibase

36127445

Analogs

5376296
5376299
5376328
5376920
12446991

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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)	5.63	9.69	-8.43	1	3	0	45	326.396	2	↓ MOL2 SDF SMILES Flexibase

36129960

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)	5.22	7.66	-14.81	2	7	0	111	369.402	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.68	6.5	-90.42	0	7	-2	117	367.386	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.68	7.17	-90.55	0	7	-2	117	367.386	4	↓ MOL2 SDF SMILES Flexibase

20236222

Analogs

1218200
16936509

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.34	9.64	-50.79	1	5	-1	85	402.249	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.79	8.15	-99.65	0	5	-2	88	401.241	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.79	7.46	-92.53	0	5	-2	88	401.241	3	↓ MOL2 SDF SMILES Flexibase

12032385

Analogs

18165236

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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)	4.01	-4.55	-34.17	2	8	-1	134	356.339	3	↓ MOL2 SDF SMILES Flexibase

12032386

Analogs

16770018
5578358

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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)	4.20	4.94	-10.54	2	5	0	75	326.377	3	↓ MOL2 SDF SMILES Flexibase

12032388

Analogs

12032389
6870629
5551655
6870633

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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)	5.03	8.39	-10.35	1	4	0	54	324.405	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.54	8.25	-45.71	0	4	-1	53	323.397	5	↓ MOL2 SDF SMILES Flexibase

12032389

Analogs

12032388
5551655
6870633
6870629

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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)	5.08	7.69	-12.11	1	5	0	64	354.431	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.59	7.56	-47.32	0	5	-1	63	353.423	6	↓ MOL2 SDF SMILES Flexibase

12032390

Analogs

12032391
6870618
5551207

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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)	4.67	7.6	-13.27	1	6	0	73	384.457	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.18	7.47	-46.1	0	6	-1	72	383.449	7	↓ MOL2 SDF SMILES Flexibase

12032391

Analogs

12032390
6870618
5551207

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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	5.55	-13.4	2	6	0	84	370.43	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.82	3.78	-51.97	1	6	-1	87	369.422	5	↓ MOL2 SDF SMILES Flexibase

12032392

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)	4.74	6.46	-13.13	2	6	0	84	384.457	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.20	4.7	-51.78	1	6	-1	87	383.449	6	↓ MOL2 SDF SMILES Flexibase

12032393

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)	4.99	8.38	-17.5	1	7	0	100	369.402	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.49	8.96	-42.86	0	7	-1	99	368.394	6	↓ MOL2 SDF SMILES Flexibase

12032394

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)	4.90	-2.53	-36.11	1	8	-1	123	384.393	5	↓ MOL2 SDF SMILES Flexibase

12032472

Analogs

16976170

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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	0.66	-13.28	1	6	0	73	398.484	5	↓ MOL2 SDF SMILES Flexibase

12032475

Analogs

12032531
16661554
6922359

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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)	4.81	-1.75	-11.02	2	5	0	75	354.431	3	↓ MOL2 SDF SMILES Flexibase

12032477

Analogs

13660924

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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)	4.78	7.25	-10.48	2	5	0	75	354.431	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.24	5.72	-44.01	1	5	-1	78	353.423	4	↓ MOL2 SDF SMILES Flexibase

12032511

Analogs

12032523
13546531
6870409
4704731
5551651

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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	7.96	-7.99	1	4	0	54	324.405	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.58	7.81	-43.14	0	4	-1	53	323.397	5	↓ MOL2 SDF SMILES Flexibase

12032512

Analogs

5376296

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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)	5.44	9.11	-8.05	1	3	0	45	308.406	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.95	9.02	-45.36	0	3	-1	44	307.398	3	↓ MOL2 SDF SMILES Flexibase

12032513

Analogs

5376297

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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)	5.47	9.27	-7.63	1	3	0	45	308.406	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.98	9.13	-44.94	0	3	-1	44	307.398	3	↓ MOL2 SDF SMILES Flexibase

12032514

Analogs

19891579
5376330

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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)	5.47	8.96	-8.04	1	3	0	45	308.406	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.98	8.81	-45.56	0	3	-1	44	307.398	3	↓ MOL2 SDF SMILES Flexibase

12032515

Analogs

16661693
4867074

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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)	5.32	8.26	-6.53	1	3	0	45	314.797	2	↓ MOL2 SDF SMILES Flexibase

12032522

Analogs

5373208
5797166

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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)	5.10	7.92	-8.95	1	4	0	54	324.405	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.61	8.07	-44.39	0	4	-1	53	323.397	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.61	8.46	-14.62	1	4	0	51	324.405	4	↓ MOL2 SDF SMILES Flexibase

12032523

Analogs

13546531
20227372
5551651
5551657
4704731

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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)	5.13	7.26	-9.31	1	5	0	64	354.431	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.64	7.1	-42.97	0	5	-1	63	353.423	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.64	7.65	-15.63	1	5	0	60	354.431	6	↓ MOL2 SDF SMILES Flexibase

12032524

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)	5.50	8.42	-9.29	1	4	0	54	338.432	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.01	8.47	-44.87	0	4	-1	53	337.424	4	↓ MOL2 SDF SMILES Flexibase

12032525

Analogs

35644502
5376330

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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)	5.52	8.27	-9.21	1	4	0	54	338.432	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.03	8.12	-45.53	0	4	-1	53	337.424	4	↓ MOL2 SDF SMILES Flexibase

12032526

Analogs

15009492
34577124
34602741
34603098
39863710

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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)	5.33	7.68	-9.77	1	4	0	54	344.823	3	↓ MOL2 SDF SMILES Flexibase

12032527

Analogs

8473738

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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)	5.96	8.14	-9.85	1	4	0	54	379.268	3	↓ MOL2 SDF SMILES Flexibase

12032529

Analogs

13685654
16666472
5376482
1297632

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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)	4.69	7.83	-10.34	1	5	0	64	354.431	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.20	8	-43.6	0	5	-1	63	353.423	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.20	8.37	-16.2	1	5	0	60	354.431	5	↓ MOL2 SDF SMILES Flexibase

12032530

Analogs

6924444
9494675

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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)	5.09	8.33	-10.7	1	5	0	64	368.458	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.60	8.38	-45.01	0	5	-1	63	367.45	5	↓ MOL2 SDF SMILES Flexibase

12032531

Analogs

16661554
12032475
6922359

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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)	5.11	8.5	-10.23	1	5	0	64	368.458	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.62	8.66	-44.39	0	5	-1	63	367.45	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.62	9.03	-16.29	1	5	0	60	368.458	5	↓ MOL2 SDF SMILES Flexibase

12032532

Analogs

35644654
6215410
6923816

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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)	5.11	8.19	-10.77	1	5	0	64	368.458	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.62	8.05	-45.66	0	5	-1	63	367.45	5	↓ MOL2 SDF SMILES Flexibase

12032533

Analogs

16901485
1286792
5702177
8493351
6847909

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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)	5.55	8.06	-11.65	1	5	0	64	409.294	4	↓ MOL2 SDF SMILES Flexibase

12032546

Analogs

1286748

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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)	5.72	9.08	-7.82	1	3	0	45	328.824	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.23	9.26	-40.68	0	3	-1	44	327.816	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.23	9.68	-12.96	1	3	0	42	328.824	3	↓ MOL2 SDF SMILES Flexibase

12032547

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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)	5.75	8.48	-7.93	1	4	0	54	358.85	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.26	8.34	-40.27	0	4	-1	53	357.842	5	↓ MOL2 SDF SMILES Flexibase

12032548

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)	6.14	9.75	-7.7	1	3	0	45	342.851	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.65	9.92	-41.45	0	3	-1	44	341.843	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.65	10.35	-13.06	1	3	0	42	342.851	3	↓ MOL2 SDF SMILES Flexibase

12032549

Analogs

1286748

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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)	6.14	9.48	-7.83	1	3	0	45	342.851	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.65	9.34	-42.82	0	3	-1	44	341.843	3	↓ MOL2 SDF SMILES Flexibase

12032553

Analogs

6870401

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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)	4.41	5.13	-10.46	2	6	0	84	370.43	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.92	4.97	-42.59	1	6	-1	83	369.422	6	↓ MOL2 SDF SMILES Flexibase

12032556

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)	4.98	9.31	-10.32	1	6	0	91	339.376	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.49	9.19	-50.25	0	6	-1	90	338.368	4	↓ MOL2 SDF SMILES Flexibase

12032557

Analogs

23382661

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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)	5.01	8.17	-18.02	1	7	0	100	369.402	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.52	8.54	-49.06	0	7	-1	99	368.394	6	↓ MOL2 SDF SMILES Flexibase

12032558

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)	5.38	9.81	-10.82	1	6	0	91	353.403	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.89	10.22	-50.48	0	6	-1	90	352.395	4	↓ MOL2 SDF SMILES Flexibase

12032559

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)	5.40	9.98	-10.15	1	6	0	91	353.403	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.91	9.86	-50.89	0	6	-1	90	352.395	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.91	10.54	-17.72	1	6	0	88	353.403	4	↓ MOL2 SDF SMILES Flexibase

12032560

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)	5.40	9.67	-11.03	1	6	0	91	353.403	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.86	7.15	-47.31	0	6	-1	94	352.395	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.86	7.8	-46.76	0	6	-1	94	352.395	3	↓ MOL2 SDF SMILES Flexibase

12032561

Analogs

12032563

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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)	5.00	9.32	-11.1	1	6	0	91	339.376	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.51	9.18	-40.46	0	6	-1	90	338.368	4	↓ MOL2 SDF SMILES Flexibase

12032562

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)	5.40	9.82	-11.28	1	6	0	91	353.403	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.91	10.19	-40.67	0	6	-1	90	352.395	4	↓ MOL2 SDF SMILES Flexibase

12032563

Analogs

12032561

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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)	5.43	9.99	-10.94	1	6	0	91	353.403	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.93	9.84	-41.08	0	6	-1	90	352.395	4	↓ MOL2 SDF SMILES Flexibase

12032564

Analogs

5753657

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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)	5.43	9.68	-11.25	1	6	0	91	353.403	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.88	7.14	-45.64	0	6	-1	94	352.395	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.88	7.8	-45.55	0	6	-1	94	352.395	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 4771
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 = 4771 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4771&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": "4771"        

    });
</script>

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