ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

20358318

Analogs

33839178
33839184
33839190
33839202
33839203

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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)	4.61	10.54	-46.13	2	4	1	55	364.465	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.61	11.31	-33.09	1	4	0	58	363.457	3	↓ MOL2 SDF SMILES Flexibase

20358319

Analogs

33839178
33839184
33839190
33839202
33839203

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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)	4.61	10.85	-45.38	2	4	1	55	364.465	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.61	11.42	-32.12	1	4	0	58	363.457	3	↓ MOL2 SDF SMILES Flexibase

946467

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)	5.53	3.14	-42.59	2	5	1	64	448.461	5	↓ MOL2 SDF SMILES Flexibase

946468

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)	5.29	2.78	-41.64	2	5	1	64	434.434	5	↓ MOL2 SDF SMILES Flexibase

946473

Analogs

4290006
4290007

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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)	5.62	3.14	-40.59	2	5	1	64	448.461	5	↓ MOL2 SDF SMILES Flexibase

946474

Analogs

4290006
4290007

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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)	5.62	9.99	-40.54	2	5	1	64	448.461	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.62	10.75	-26.85	1	5	0	67	447.453	5	↓ MOL2 SDF SMILES Flexibase

41511157

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)	4.38	9.64	-46.4	2	5	1	64	380.464	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.38	10.21	-35.75	1	5	0	67	379.456	4	↓ MOL2 SDF SMILES Flexibase

41511161

Analogs

41513067

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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)	6.09	11.12	-41.91	2	4	1	55	483.304	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.09	11.69	-24.3	1	4	0	58	482.296	4	↓ MOL2 SDF SMILES Flexibase

41511932

Analogs

41511936

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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)	6.42	11.25	-40.31	2	4	1	55	497.331	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.42	12.01	-23.6	1	4	0	58	496.323	4	↓ MOL2 SDF SMILES Flexibase

41511936

Analogs

41511932

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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)	6.42	11.6	-40.19	2	4	1	55	497.331	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.42	12.18	-22.4	1	4	0	58	496.323	4	↓ MOL2 SDF SMILES Flexibase

41512684

Analogs

41512688
41583942
41583943
41583944

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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)	5.20	10.86	-47.93	2	4	1	55	429.334	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.20	11.45	-32.86	1	4	0	58	428.326	3	↓ MOL2 SDF SMILES Flexibase

41512688

Analogs

41583942
41583943
41583944
41512684

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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)	5.20	10.55	-48.62	2	4	1	55	429.334	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.20	11.32	-33.96	1	4	0	58	428.326	3	↓ MOL2 SDF SMILES Flexibase

41512692

Analogs

41512696
41583945
41583946
41583947

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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)	5.42	11.47	-45.98	2	4	1	55	443.361	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.42	12.04	-31.31	1	4	0	58	442.353	3	↓ MOL2 SDF SMILES Flexibase

41512696

Analogs

41583945
41583946
41583947
41512692

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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)	5.42	11.17	-46.79	2	4	1	55	443.361	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.42	11.93	-32.39	1	4	0	58	442.353	3	↓ MOL2 SDF SMILES Flexibase

41512700

Analogs

41512704
41583948
41583949
41583950

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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)	6.33	11.71	-42.38	2	4	1	55	497.331	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.33	12.3	-23.55	1	4	0	58	496.323	4	↓ MOL2 SDF SMILES Flexibase

41512704

Analogs

41583948
41583949
41583950
41512700

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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)	6.33	11.36	-43.17	2	4	1	55	497.331	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.33	12.13	-24.21	1	4	0	58	496.323	4	↓ MOL2 SDF SMILES Flexibase

41513059

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)	5.20	10.89	-48.64	2	4	1	55	429.334	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.20	11.47	-33.76	1	4	0	58	428.326	3	↓ MOL2 SDF SMILES Flexibase

41513063

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)	5.42	11.19	-47.56	2	4	1	55	443.361	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.42	11.96	-33.14	1	4	0	58	442.353	3	↓ MOL2 SDF SMILES Flexibase

41513067

Analogs

41511161

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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)	6.33	11.74	-43.11	2	4	1	55	497.331	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.33	12.32	-24.34	1	4	0	58	496.323	4	↓ MOL2 SDF SMILES Flexibase

41583900

Analogs

41583901
41583902
19682094

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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)	4.87	9.86	-46.96	2	5	1	64	394.491	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.87	10.62	-34.07	1	5	0	67	393.483	4	↓ MOL2 SDF SMILES Flexibase

41583901

Analogs

41583902
41583900
19682094

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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)	4.87	9.86	-46.39	2	5	1	64	394.491	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.87	10.63	-34.6	1	5	0	67	393.483	4	↓ MOL2 SDF SMILES Flexibase

41583902

Analogs

41583900
41583901
19682094

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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)	4.87	9.86	-46.3	2	5	1	64	394.491	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.87	10.63	-34.74	1	5	0	67	393.483	4	↓ MOL2 SDF SMILES Flexibase

41583903

Analogs

41583904
41583905
20410406

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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	10.82	-46.71	2	5	1	64	408.518	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.09	11.38	-35.18	1	5	0	67	407.51	4	↓ MOL2 SDF SMILES Flexibase

41583904

Analogs

41583905
41583903
20410406

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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	10.83	-46.32	2	5	1	64	408.518	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.09	11.4	-34.4	1	5	0	67	407.51	4	↓ MOL2 SDF SMILES Flexibase

41583905

Analogs

41583903
41583904
20410406

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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	10.83	-46.29	2	5	1	64	408.518	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.09	11.38	-35.01	1	5	0	67	407.51	4	↓ MOL2 SDF SMILES Flexibase

41583906

Analogs

41583907
41583908
6162687

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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)	6.00	10.65	-43.82	2	5	1	64	462.488	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.00	11.41	-27.26	1	5	0	67	461.48	5	↓ MOL2 SDF SMILES Flexibase

41583907

Analogs

41583908
41583906
6162687

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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)	6.00	10.69	-42.74	2	5	1	64	462.488	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.00	11.46	-27.23	1	5	0	67	461.48	5	↓ MOL2 SDF SMILES Flexibase

41583908

Analogs

41583906
41583907
6162687

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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)	6.00	10.65	-42.84	2	5	1	64	462.488	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.00	11.42	-27.69	1	5	0	67	461.48	5	↓ MOL2 SDF SMILES Flexibase

41583909

Analogs

41583910
41583911

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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	11.44	-45.44	2	4	1	55	378.492	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.08	12	-32.4	1	4	0	58	377.484	3	↓ MOL2 SDF SMILES Flexibase

41583910

Analogs

41583911
20358318

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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	11.13	-45.91	2	4	1	55	378.492	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.08	11.89	-33.73	1	4	0	58	377.484	3	↓ MOL2 SDF SMILES Flexibase

41583911

Analogs

41583910
20358318

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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	11.45	-45.08	2	4	1	55	378.492	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.08	12.01	-32.23	1	4	0	58	377.484	3	↓ MOL2 SDF SMILES Flexibase

41583912

Analogs

41583913
41583914
8788711
8788712
20412395

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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)	6.00	11.28	-42.93	2	4	1	55	432.462	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.00	12.05	-24.86	1	4	0	58	431.454	4	↓ MOL2 SDF SMILES Flexibase

41583913

Analogs

41583914
8788711
8788712
41583912

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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)	6.00	11.69	-41.21	2	4	1	55	432.462	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.00	12.25	-24.38	1	4	0	58	431.454	4	↓ MOL2 SDF SMILES Flexibase

41583914

Analogs

8788711
8788712
41583912
41583913
20412395

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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)	6.00	11.29	-41.88	2	4	1	55	432.462	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.00	12.05	-25.24	1	4	0	58	431.454	4	↓ MOL2 SDF SMILES Flexibase

41583915

Analogs

41583916
41583917
19793079

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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)	5.54	11.04	-48.81	2	4	1	55	398.91	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.54	11.8	-33.62	1	4	0	58	397.902	3	↓ MOL2 SDF SMILES Flexibase

41583916

Analogs

41583917
41583915
19793079

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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)	5.54	11.05	-48.18	2	4	1	55	398.91	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.54	11.81	-34.17	1	4	0	58	397.902	3	↓ MOL2 SDF SMILES Flexibase

41583917

Analogs

41583915
41583916
19793079

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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)	5.54	11.05	-48.18	2	4	1	55	398.91	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.54	11.8	-34.33	1	4	0	58	397.902	3	↓ MOL2 SDF SMILES Flexibase

41583918

Analogs

41583919
41583920
38198474
38198475

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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)	5.76	11.95	-46.06	2	4	1	55	412.937	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.76	12.51	-31.7	1	4	0	58	411.929	3	↓ MOL2 SDF SMILES Flexibase

41583919

Analogs

41583920
41583918
38198474
38198475

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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)	5.76	11.64	-46.61	2	4	1	55	412.937	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.76	12.4	-33.05	1	4	0	58	411.929	3	↓ MOL2 SDF SMILES Flexibase

41583920

Analogs

41583918
41583919
38198474

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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)	5.76	11.96	-45.64	2	4	1	55	412.937	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.76	12.52	-31.51	1	4	0	58	411.929	3	↓ MOL2 SDF SMILES Flexibase

41583921

Analogs

41583922
41583923
1871118

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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)	6.67	11.81	-43.49	2	4	1	55	466.907	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.67	12.56	-24.05	1	4	0	58	465.899	4	↓ MOL2 SDF SMILES Flexibase

41583922

Analogs

41583923
41583921
1871118

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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)	6.67	12.21	-41.87	2	4	1	55	466.907	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.67	12.77	-23.54	1	4	0	58	465.899	4	↓ MOL2 SDF SMILES Flexibase

41583923

Analogs

41583921
41583922
1871118

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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)	6.67	11.81	-42.53	2	4	1	55	466.907	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.67	12.57	-24.43	1	4	0	58	465.899	4	↓ MOL2 SDF SMILES Flexibase

41583924

Analogs

41583925
41583926
6262842
20411250

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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)	4.92	9.82	-49.52	2	5	1	64	394.491	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.92	10.58	-35.21	1	5	0	67	393.483	4	↓ MOL2 SDF SMILES Flexibase

41583925

Analogs

41583926
6262842
41583924
20411250

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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)	4.92	9.83	-48.95	2	5	1	64	394.491	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.92	10.59	-35.71	1	5	0	67	393.483	4	↓ MOL2 SDF SMILES Flexibase

41583926

Analogs

6262842
41583924
41583925

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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)	4.92	9.83	-48.89	2	5	1	64	394.491	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.92	10.59	-35.89	1	5	0	67	393.483	4	↓ MOL2 SDF SMILES Flexibase

41583927

Analogs

41583928
41583929
20411780

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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)	5.14	10.72	-46.47	2	5	1	64	408.518	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.14	11.28	-32.99	1	5	0	67	407.51	4	↓ MOL2 SDF SMILES Flexibase

41583928

Analogs

41583929
41583927
20411780

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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)	5.14	10.41	-47.04	2	5	1	64	408.518	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.14	11.17	-34.29	1	5	0	67	407.51	4	↓ MOL2 SDF SMILES Flexibase

41583929

Analogs

41583927
41583928

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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)	5.14	10.73	-46.1	2	5	1	64	408.518	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.14	11.29	-32.84	1	5	0	67	407.51	4	↓ MOL2 SDF SMILES Flexibase

41583930

Analogs

41583931
41583932
8914924
8914925

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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)	6.05	10.59	-44.3	2	5	1	64	462.488	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.05	11.34	-25.53	1	5	0	67	461.48	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 71524
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 = 71524 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=71524&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": "71524"        

    });
</script>

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