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ZINC Item

Suppliers, Protomers, & Similar Substances

6728564

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	0.11	-84.96	2	4	0	65	340.206	6	↓ MOL2 SDF SMILES Flexibase

6729615

Analogs

32108602
32119465
32132529
34658489
34658633

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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)	3.73	0.64	-36.94	2	2	1	25	256.369	6	↓ MOL2 SDF SMILES Flexibase

6729657

Analogs

37978666
37978667
53149190
53149727
53150193

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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)	3.72	0.89	-45.75	2	2	1	25	280.75	5	↓ MOL2 SDF SMILES Flexibase

6730253

Analogs

21797925
34843588
34843590
34844351
34844354

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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)	4.12	0.82	-37.19	2	2	1	25	276.787	5	↓ MOL2 SDF SMILES Flexibase

6730256

Analogs

21797925
34843588
34843590
34844351
34844354

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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)	4.12	0.82	-37.37	2	2	1	25	276.787	5	↓ MOL2 SDF SMILES Flexibase

6730316

Analogs

32126239
32156904
32209031
34993461
34993462

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.70	0.75	-37.89	2	2	1	25	280.75	5	↓ MOL2 SDF SMILES Flexibase

32071066

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)	2.34	3.66	-45.85	4	4	1	60	315.437	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	5.66	-123	5	4	2	62	316.445	7	↓ MOL2 SDF SMILES Flexibase

32071068

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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)	2.34	4.38	-49.36	4	4	1	60	315.437	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	5.84	-122.52	5	4	2	62	316.445	7	↓ MOL2 SDF SMILES Flexibase

32071078

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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)	2.15	6.15	-58.24	3	4	1	49	315.437	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.15	8.26	-144.07	4	4	2	51	316.445	8	↓ MOL2 SDF SMILES Flexibase

32071081

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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)	2.15	6.2	-57.28	3	4	1	49	315.437	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.15	8.13	-140.87	4	4	2	51	316.445	8	↓ MOL2 SDF SMILES Flexibase

32071085

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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)	2.22	4.32	-53.72	4	4	1	60	315.437	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.22	6.42	-137.82	5	4	2	62	316.445	8	↓ MOL2 SDF SMILES Flexibase

32071089

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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)	2.22	4.44	-54.05	4	4	1	60	315.437	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.22	6.48	-139.05	5	4	2	62	316.445	8	↓ MOL2 SDF SMILES Flexibase

32071093

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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)	2.14	3.65	-53.25	4	4	1	60	315.437	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.14	5.01	-34.85	4	4	1	60	315.437	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.14	5.66	-135.09	5	4	2	62	316.445	7	↓ MOL2 SDF SMILES Flexibase

32071095

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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)	2.14	3.92	-52.81	4	4	1	60	315.437	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.14	6.02	-35.28	4	4	1	60	315.437	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.14	5.81	-134.81	5	4	2	62	316.445	7	↓ MOL2 SDF SMILES Flexibase

32071106

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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)	2.15	6.06	-59.14	3	4	1	49	315.437	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.15	8.13	-144.71	4	4	2	51	316.445	8	↓ MOL2 SDF SMILES Flexibase

32071109

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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)	2.15	6.1	-53.86	3	4	1	49	315.437	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.15	8.12	-136	4	4	2	51	316.445	8	↓ MOL2 SDF SMILES Flexibase

32071113

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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)	2.55	5.69	-49.51	3	4	1	49	315.437	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.55	7.67	-132.04	4	4	2	51	316.445	8	↓ MOL2 SDF SMILES Flexibase

32071118

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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)	2.55	5.55	-49.14	3	4	1	49	315.437	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.55	7.5	-128.7	4	4	2	51	316.445	8	↓ MOL2 SDF SMILES Flexibase

35016568

Analogs

35016570
37119122
37119123

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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	10.7	-36.45	2	1	1	17	337.256	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.13	9.63	-3.16	1	1	0	12	336.248	5	↓ MOL2 SDF SMILES Flexibase

35016570

Analogs

37119122
37119123
35016568

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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	10.54	-39.28	2	1	1	17	337.256	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.13	9.39	-4.13	1	1	0	12	336.248	5	↓ MOL2 SDF SMILES Flexibase

35016572

Analogs

35016574

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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)	5.19	11.24	-40.61	2	1	1	17	286.414	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.19	10.4	-3.23	1	1	0	12	285.406	5	↓ MOL2 SDF SMILES Flexibase

35016574

Analogs

35016572

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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)	5.19	11.09	-42.71	2	1	1	17	286.414	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.19	10.45	-3.49	1	1	0	12	285.406	5	↓ MOL2 SDF SMILES Flexibase

35016604

Analogs

35016606

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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)	5.19	11.36	-42.32	2	1	1	17	286.414	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.19	10.48	-3.2	1	1	0	12	285.406	5	↓ MOL2 SDF SMILES Flexibase

35016606

Analogs

35016604

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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)	5.19	11.37	-42.25	2	1	1	17	286.414	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.19	10.39	-3.31	1	1	0	12	285.406	5	↓ MOL2 SDF SMILES Flexibase

35016612

Analogs

35016614

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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)	5.27	10.62	-43.94	2	1	1	17	355.246	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.27	9.65	-3.12	1	1	0	12	354.238	5	↓ MOL2 SDF SMILES Flexibase

35016614

Analogs

35016612

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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)	5.27	10.76	-42.32	2	1	1	17	355.246	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.27	9.54	-4.07	1	1	0	12	354.238	5	↓ MOL2 SDF SMILES Flexibase

35016616

Analogs

35016618

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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)	5.27	10.63	-46.91	2	1	1	17	355.246	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.27	9.8	-3.99	1	1	0	12	354.238	5	↓ MOL2 SDF SMILES Flexibase

35016618

Analogs

35016616

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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)	5.27	10.77	-45.37	2	1	1	17	355.246	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.27	9.54	-5.14	1	1	0	12	354.238	5	↓ MOL2 SDF SMILES Flexibase

35016635

Analogs

35016637
35016663
35016665

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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)	4.60	10.18	-36.62	2	1	1	17	294.34	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.60	9.04	-3.8	1	1	0	12	293.332	5	↓ MOL2 SDF SMILES Flexibase

35016637

Analogs

35016663
35016665
35016635

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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)	4.60	10.17	-36.61	2	1	1	17	294.34	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.60	8.94	-4.51	1	1	0	12	293.332	5	↓ MOL2 SDF SMILES Flexibase

35016639

Analogs

35016641
37119012
37119014
35016505
35016507

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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)	4.62	10.27	-52.88	2	1	1	17	294.34	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.62	9.27	-6.13	1	1	0	12	293.332	5	↓ MOL2 SDF SMILES Flexibase

35016641

Analogs

37119012
37119014
35016505
35016507
35016639

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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)	4.62	10.26	-53.88	2	1	1	17	294.34	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.62	9.01	-7.16	1	1	0	12	293.332	5	↓ MOL2 SDF SMILES Flexibase

35016643

Analogs

35016645

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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)	5.27	10.8	-51.11	2	1	1	17	355.246	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.27	9.76	-5.04	1	1	0	12	354.238	5	↓ MOL2 SDF SMILES Flexibase

35016645

Analogs

35016643

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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)	5.27	10.79	-52.04	2	1	1	17	355.246	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.27	9.56	-6.13	1	1	0	12	354.238	5	↓ MOL2 SDF SMILES Flexibase

35016663

Analogs

35016665
35016637
35016635

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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)	4.62	10.25	-43.8	2	1	1	17	294.34	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.62	9.21	-4.5	1	1	0	12	293.332	5	↓ MOL2 SDF SMILES Flexibase

35016665

Analogs

35016637
35016663
35016635

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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)	4.62	10.09	-47.27	2	1	1	17	294.34	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.62	9	-5.71	1	1	0	12	293.332	5	↓ MOL2 SDF SMILES Flexibase

35016675

Analogs

19878819
19878821
19878823

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.12	5.4	-52.4	3	3	1	46	276.331	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.12	4.29	-7.31	2	3	0	41	275.323	5	↓ MOL2 SDF SMILES Flexibase

35016677

Analogs

19878819
19878821
19878823

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.12	5.39	-52.43	3	3	1	46	276.331	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.12	4.28	-8.22	2	3	0	41	275.323	5	↓ MOL2 SDF SMILES Flexibase

35016679

Analogs

35016681
37074609
37074610
37074611
37074612

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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	8.88	-53.25	2	2	1	26	339.228	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.41	7.76	-5.75	1	2	0	21	338.22	5	↓ MOL2 SDF SMILES Flexibase

35016681

Analogs

37074609
37074610
37074611
37074612
35016679

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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	8.88	-53.26	2	2	1	26	339.228	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.41	7.76	-6.72	1	2	0	21	338.22	5	↓ MOL2 SDF SMILES Flexibase

35016683

Analogs

35016685

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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)	4.35	8.69	-40.5	2	2	1	26	312.767	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.35	7.58	-6.12	1	2	0	21	311.759	5	↓ MOL2 SDF SMILES Flexibase

35016685

Analogs

35016683

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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)	4.35	8.69	-40.49	2	2	1	26	312.767	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.35	7.56	-6.66	1	2	0	21	311.759	5	↓ MOL2 SDF SMILES Flexibase

35016687

Analogs

35016689

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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)	4.39	8.87	-51.26	2	2	1	26	339.228	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.39	7.75	-5.83	1	2	0	21	338.22	5	↓ MOL2 SDF SMILES Flexibase

35016689

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35016687

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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)	4.39	8.86	-51.76	2	2	1	26	339.228	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.39	7.75	-7.2	1	2	0	21	338.22	5	↓ MOL2 SDF SMILES Flexibase

35016691

Analogs

35016693

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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)	4.89	9.21	-47.85	2	2	1	26	329.222	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.89	8.06	-5.81	1	2	0	21	328.214	5	↓ MOL2 SDF SMILES Flexibase

35016693

Analogs

35016691

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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)	4.89	9.2	-48.86	2	2	1	26	329.222	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.89	8.06	-7.46	1	2	0	21	328.214	5	↓ MOL2 SDF SMILES Flexibase

35016695

Analogs

35016697

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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)	4.86	9.16	-47.22	2	2	1	26	329.222	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.86	8.01	-6.79	1	2	0	21	328.214	5	↓ MOL2 SDF SMILES Flexibase

35016697

Analogs

35016695

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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)	4.86	9.16	-48.53	2	2	1	26	329.222	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.86	8	-8.68	1	2	0	21	328.214	5	↓ MOL2 SDF SMILES Flexibase

35016699

Analogs

35016701

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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)	4.89	9.22	-56.31	2	2	1	26	329.222	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.89	8.11	-6.68	1	2	0	21	328.214	5	↓ MOL2 SDF SMILES Flexibase

35016701

Analogs

35016699

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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)	4.89	9.22	-56.79	2	2	1	26	329.222	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.89	8.1	-8.2	1	2	0	21	328.214	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 3720
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 = 3720 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=3720&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": "3720"        

    });
</script>

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