ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

20898974

Analogs

20898976
20898996
20898999
20899016
20899018

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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)	0.49	4.79	-47.28	1	7	-1	90	343.388	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.03	5.84	-14.17	2	7	0	87	344.396	1	↓ MOL2 SDF SMILES Flexibase

20898976

Analogs

20898996
20898999
20899016
20899018
20898974

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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)	0.49	4.79	-47.29	1	7	-1	90	343.388	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.03	5.84	-14.19	2	7	0	87	344.396	1	↓ MOL2 SDF SMILES Flexibase

20898978

Analogs

20898980
20899020
20899022

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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)	0.92	5.02	-48.21	1	8	-1	100	387.441	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.46	6.07	-15.97	2	8	0	96	388.449	3	↓ MOL2 SDF SMILES Flexibase

20898980

Analogs

20899020
20899022
20898978

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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)	0.92	5.03	-48.23	1	8	-1	100	387.441	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.46	6.08	-15.99	2	8	0	96	388.449	3	↓ MOL2 SDF SMILES Flexibase

20898981

Analogs

20898983
20899023
20899025

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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)	0.14	4.03	-50.17	1	9	-1	109	403.44	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.32	5.07	-18.3	2	9	0	106	404.448	3	↓ MOL2 SDF SMILES Flexibase

20898983

Analogs

20899023
20899025
20898981

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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)	0.14	4.03	-50.15	1	9	-1	109	403.44	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.32	5.08	-18.33	2	9	0	106	404.448	3	↓ MOL2 SDF SMILES Flexibase

20898984

Analogs

20898986
20899027
20899029

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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)	0.12	3.96	-51.11	1	10	-1	118	433.466	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.34	5.01	-20.29	2	10	0	115	434.474	4	↓ MOL2 SDF SMILES Flexibase

20898986

Analogs

20899027
20899029
20898984

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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)	0.12	3.96	-51.65	1	10	-1	118	433.466	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.34	5.01	-20.3	2	10	0	115	434.474	4	↓ MOL2 SDF SMILES Flexibase

20898988

Analogs

20898990
20899031
20899033

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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)	0.53	3.38	-49.51	1	9	-1	109	403.44	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.07	4.43	-15.91	2	9	0	106	404.448	3	↓ MOL2 SDF SMILES Flexibase

20898990

Analogs

20899031
20899033
20898988

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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)	0.53	3.38	-49.47	1	9	-1	109	403.44	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.07	4.43	-15.9	2	9	0	106	404.448	3	↓ MOL2 SDF SMILES Flexibase

20898992

Analogs

20898994
20899035
20899037

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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)	0.59	5.28	-48.9	1	8	-1	94	386.457	2	↓ MOL2 SDF SMILES Flexibase

20898994

Analogs

20899035
20899037
20898992

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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)	0.59	5.28	-48.82	1	8	-1	94	386.457	2	↓ MOL2 SDF SMILES Flexibase

20898996

Analogs

20898999
20899039
20899041
20898974
20898976

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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)	2.00	6.73	-47.19	1	7	-1	90	385.469	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.54	7.78	-14.23	2	7	0	87	386.477	2	↓ MOL2 SDF SMILES Flexibase

20898999

Analogs

20899039
20899041
20898974
20898976
20898996

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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)	2.00	6.74	-47.24	1	7	-1	90	385.469	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.54	7.79	-14.21	2	7	0	87	386.477	2	↓ MOL2 SDF SMILES Flexibase

20899000

Analogs

20899002

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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)	1.17	5.31	-46.68	1	7	-1	90	377.833	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.71	6.36	-14.81	2	7	0	87	378.841	1	↓ MOL2 SDF SMILES Flexibase

20899002

Analogs

20899000

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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)	1.17	5.3	-46.66	1	7	-1	90	377.833	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.71	6.35	-14.82	2	7	0	87	378.841	1	↓ MOL2 SDF SMILES Flexibase

20899004

Analogs

20899006
20899043
20899046

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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)	1.30	5.42	-46.61	1	7	-1	90	422.284	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.84	6.47	-14.73	2	7	0	87	423.292	1	↓ MOL2 SDF SMILES Flexibase

20899006

Analogs

20899043
20899046
20899004

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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)	1.30	5.41	-46.58	1	7	-1	90	422.284	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.84	6.46	-14.74	2	7	0	87	423.292	1	↓ MOL2 SDF SMILES Flexibase

20899008

Analogs

20899010
20899048
20899050

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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)	0.87	4.93	-48.95	1	8	-1	100	387.441	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.42	5.98	-14.78	2	8	0	96	388.449	3	↓ MOL2 SDF SMILES Flexibase

20899010

Analogs

20899048
20899050
20899008

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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)	0.87	5.03	-48.97	1	8	-1	100	387.441	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.42	6.08	-14.91	2	8	0	96	388.449	3	↓ MOL2 SDF SMILES Flexibase

20899012

Analogs

20899014
21788552
21788556

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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)	3.44	9.17	-47.69	1	7	-1	90	427.55	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.98	10.22	-13.47	2	7	0	87	428.558	5	↓ MOL2 SDF SMILES Flexibase

20899014

Analogs

21788552
21788556
20899012

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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)	3.44	9.18	-47.67	1	7	-1	90	427.55	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.98	10.22	-13.47	2	7	0	87	428.558	5	↓ MOL2 SDF SMILES Flexibase

20899016

Analogs

20899018
20899039
20899041
20898974
20898976

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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)	1.33	5.55	-46.86	1	7	-1	90	357.415	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.87	6.6	-14.02	2	7	0	87	358.423	2	↓ MOL2 SDF SMILES Flexibase

20899018

Analogs

20899039
20899041
20898974
20898976
20899016

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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)	1.33	5.59	-46.83	1	7	-1	90	357.415	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.87	6.64	-14.06	2	7	0	87	358.423	2	↓ MOL2 SDF SMILES Flexibase

20899020

Analogs

20899022
20898978
20898980

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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)	1.76	5.82	-47.54	1	8	-1	100	401.468	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.30	6.87	-15.48	2	8	0	96	402.476	4	↓ MOL2 SDF SMILES Flexibase

20899022

Analogs

20898978
20898980
20899020

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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)	1.76	5.83	-47.64	1	8	-1	100	401.468	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.30	6.88	-15.5	2	8	0	96	402.476	4	↓ MOL2 SDF SMILES Flexibase

20899023

Analogs

20899025
20898981
20898983

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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)	0.97	4.83	-49.79	1	9	-1	109	417.467	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.52	5.88	-18.31	2	9	0	106	418.475	4	↓ MOL2 SDF SMILES Flexibase

20899025

Analogs

20898981
20898983
20899023

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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)	0.97	4.82	-49.69	1	9	-1	109	417.467	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.52	5.87	-18.24	2	9	0	106	418.475	4	↓ MOL2 SDF SMILES Flexibase

20899027

Analogs

20899029
20898984
20898986

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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)	0.96	4.73	-51.06	1	10	-1	118	447.493	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.50	5.78	-20.19	2	10	0	115	448.501	5	↓ MOL2 SDF SMILES Flexibase

20899029

Analogs

20898984
20898986
20899027

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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)	0.96	4.73	-50.51	1	10	-1	118	447.493	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.50	5.78	-20.32	2	10	0	115	448.501	5	↓ MOL2 SDF SMILES Flexibase

20899031

Analogs

20899033
20898988
20898990

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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)	1.37	4.25	-48.93	1	9	-1	109	417.467	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.91	5.3	-15.92	2	9	0	106	418.475	4	↓ MOL2 SDF SMILES Flexibase

20899033

Analogs

20898988
20898990
20899031

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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)	1.37	4.12	-48.94	1	9	-1	109	417.467	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.91	5.17	-15.71	2	9	0	106	418.475	4	↓ MOL2 SDF SMILES Flexibase

20899035

Analogs

20899037
20898992
20898994

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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)	1.43	6.09	-48.37	1	8	-1	94	400.484	3	↓ MOL2 SDF SMILES Flexibase

20899037

Analogs

20898992
20898994
20899035

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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)	1.43	6.05	-48.34	1	8	-1	94	400.484	3	↓ MOL2 SDF SMILES Flexibase

20899039

Analogs

20899041
20898996
20898999
20899016
20899018

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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)	2.84	7.54	-46.68	1	7	-1	90	399.496	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.38	8.59	-13.79	2	7	0	87	400.504	3	↓ MOL2 SDF SMILES Flexibase

20899041

Analogs

20898996
20898999
20899016
20899039
20899018

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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)	2.84	7.52	-46.62	1	7	-1	90	399.496	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.38	8.57	-13.75	2	7	0	87	400.504	3	↓ MOL2 SDF SMILES Flexibase

20899043

Analogs

20899046
20899004
20899006

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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	6.21	-46.16	1	7	-1	90	436.311	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.68	7.26	-14.76	2	7	0	87	437.319	2	↓ MOL2 SDF SMILES Flexibase

20899046

Analogs

20899004
20899006
20899043

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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	6.2	-46.13	1	7	-1	90	436.311	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.68	7.25	-14.66	2	7	0	87	437.319	2	↓ MOL2 SDF SMILES Flexibase

20899048

Analogs

20899050
20899008
20899010

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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)	1.71	5.73	-48.23	1	8	-1	100	401.468	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.25	6.77	-14.3	2	8	0	96	402.476	4	↓ MOL2 SDF SMILES Flexibase

20899050

Analogs

20899008
20899010
20899048

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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)	1.71	5.78	-48.29	1	8	-1	100	401.468	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.25	6.83	-14.42	2	8	0	96	402.476	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 81659
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 = 81659 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=81659&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": "81659"        

    });
</script>

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