ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

36148915

Analogs

36148918
36153304
36153307

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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)	2.88	7.09	-9.65	1	3	0	32	314.385	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.88	8.34	-40.07	2	3	1	37	315.393	2	↓ MOL2 SDF SMILES Flexibase

36148918

Analogs

36153304
36153307
36148915

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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)	2.88	7.14	-10.68	1	3	0	32	314.385	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.88	8.37	-38.16	2	3	1	37	315.393	2	↓ MOL2 SDF SMILES Flexibase

36148921

Analogs

36148924

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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)	2.92	7.35	-10.53	1	3	0	32	314.385	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.92	8.6	-40.36	2	3	1	37	315.393	2	↓ MOL2 SDF SMILES Flexibase

36148924

Analogs

36148921

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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)	2.92	7.39	-12.33	1	3	0	32	314.385	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.92	8.63	-42.2	2	3	1	37	315.393	2	↓ MOL2 SDF SMILES Flexibase

36148927

Analogs

36148930
36148938
36148940

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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)	2.76	7.28	-10.93	1	3	0	32	296.395	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.76	8.53	-40.78	2	3	1	37	297.403	2	↓ MOL2 SDF SMILES Flexibase

36148930

Analogs

36148938
36148940
36148927

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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)	2.76	7.33	-12.01	1	3	0	32	296.395	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.76	8.57	-38.12	2	3	1	37	297.403	2	↓ MOL2 SDF SMILES Flexibase

36148938

Analogs

36148940
36148927
36148930

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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)	3.21	7.96	-11.03	1	3	0	32	310.422	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.21	9.21	-40.78	2	3	1	37	311.43	2	↓ MOL2 SDF SMILES Flexibase

36148940

Analogs

36148927
36148930
36148938

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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)	3.21	8.01	-12.06	1	3	0	32	310.422	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.21	9.24	-38.01	2	3	1	37	311.43	2	↓ MOL2 SDF SMILES Flexibase

36148943

Analogs

36148945
36153323
36153327

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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)	3.18	7.95	-11.05	1	3	0	32	310.422	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.18	9.2	-40.75	2	3	1	37	311.43	2	↓ MOL2 SDF SMILES Flexibase

36148945

Analogs

36153323
36153327
36148943

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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)	3.18	8	-12.11	1	3	0	32	310.422	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.18	9.23	-38.09	2	3	1	37	311.43	2	↓ MOL2 SDF SMILES Flexibase

36148948

Analogs

36148951

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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)	3.16	8.32	-10.4	1	3	0	32	310.422	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.16	9.57	-40.98	2	3	1	37	311.43	2	↓ MOL2 SDF SMILES Flexibase

36148951

Analogs

36148948

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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)	3.16	8.38	-12.29	1	3	0	32	310.422	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.16	9.61	-40.7	2	3	1	37	311.43	2	↓ MOL2 SDF SMILES Flexibase

36148953

Analogs

36148956
36153317
36153320

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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)	2.90	7.35	-12.6	1	3	0	32	314.385	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.90	8.6	-40.72	2	3	1	37	315.393	2	↓ MOL2 SDF SMILES Flexibase

36148956

Analogs

36153317
36153320
36148953

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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)	2.90	7.39	-14.71	1	3	0	32	314.385	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.90	8.63	-42.63	2	3	1	37	315.393	2	↓ MOL2 SDF SMILES Flexibase

36148959

Analogs

36148963

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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)	3.39	7.62	-11.34	1	3	0	32	330.84	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.39	8.87	-38.48	2	3	1	37	331.848	2	↓ MOL2 SDF SMILES Flexibase

36148963

Analogs

36148959

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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)	3.39	7.67	-13.08	1	3	0	32	330.84	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.39	8.91	-40.01	2	3	1	37	331.848	2	↓ MOL2 SDF SMILES Flexibase

36148966

Analogs

36148969

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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)	2.79	6.58	-14.11	1	4	0	42	326.421	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.79	7.83	-42.99	2	4	1	46	327.429	3	↓ MOL2 SDF SMILES Flexibase

36148969

Analogs

36148966

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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)	2.79	6.63	-15.14	1	4	0	42	326.421	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.79	7.87	-39.62	2	4	1	46	327.429	3	↓ MOL2 SDF SMILES Flexibase

36148972

Analogs

36148975
36153331
36153335

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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)	3.30	7.99	-13.56	1	3	0	32	328.412	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.30	9.25	-39.38	2	3	1	37	329.42	2	↓ MOL2 SDF SMILES Flexibase

36148975

Analogs

36153331
36153335
36148972

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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)	3.30	8.04	-15.6	1	3	0	32	328.412	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.30	9.29	-41.01	2	3	1	37	329.42	2	↓ MOL2 SDF SMILES Flexibase

36148978

Analogs

36148981

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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)	3.35	8.01	-10.31	1	3	0	32	328.412	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.35	9.27	-40.01	2	3	1	37	329.42	2	↓ MOL2 SDF SMILES Flexibase

36148981

Analogs

36148978

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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)	3.35	8.06	-11.97	1	3	0	32	328.412	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.35	9.3	-41.83	2	3	1	37	329.42	2	↓ MOL2 SDF SMILES Flexibase

36148984

Analogs

36148987
36148990
36148993
36148995
36148998

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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)	3.18	7.95	-10.24	1	3	0	32	310.422	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.18	9.2	-38.33	2	3	1	37	311.43	2	↓ MOL2 SDF SMILES Flexibase

36148987

Analogs

36148990
36148993
36148995
36148998
36153353

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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)	3.18	7.99	-11.87	1	3	0	32	310.422	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.18	9.23	-39.74	2	3	1	37	311.43	2	↓ MOL2 SDF SMILES Flexibase

36148990

Analogs

36148993
36148995
36148998
36153353
36153358

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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)	3.63	8.61	-10.79	1	3	0	32	324.449	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.63	9.87	-40.39	2	3	1	37	325.457	2	↓ MOL2 SDF SMILES Flexibase

36148993

Analogs

36148995
36148998
36153353
36153358
36148984

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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)	3.63	8.66	-11.64	1	3	0	32	324.449	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.63	9.9	-37.56	2	3	1	37	325.457	2	↓ MOL2 SDF SMILES Flexibase

36148995

Analogs

36148998
36153353
36153358
36148984
36148987

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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)	3.61	8.6	-10.85	1	3	0	32	324.449	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.61	9.86	-40.4	2	3	1	37	325.457	2	↓ MOL2 SDF SMILES Flexibase

36148998

Analogs

36153353
36153358
36148984
36148987
36148990

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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)	3.61	8.65	-11.72	1	3	0	32	324.449	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.61	9.89	-37.64	2	3	1	37	325.457	2	↓ MOL2 SDF SMILES Flexibase

36148999

Analogs

36149002

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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)	3.81	8.34	-10.91	1	3	0	32	344.867	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.81	9.59	-37.66	2	3	1	37	345.875	2	↓ MOL2 SDF SMILES Flexibase

36149002

Analogs

36148999

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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)	3.81	8.38	-12.48	1	3	0	32	344.867	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.81	9.62	-39.34	2	3	1	37	345.875	2	↓ MOL2 SDF SMILES Flexibase

36149004

Analogs

36149007

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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)	3.22	7.25	-13.04	1	4	0	42	340.448	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.22	8.5	-39.89	2	4	1	46	341.456	3	↓ MOL2 SDF SMILES Flexibase

36149007

Analogs

36149004

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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)	3.22	7.29	-15.15	1	4	0	42	340.448	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.22	8.53	-41.87	2	4	1	46	341.456	3	↓ MOL2 SDF SMILES Flexibase

36149010

Analogs

36149014
35743436
35743437
35743440
35743441

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.06	7.42	-11.15	1	3	0	32	332.375	2	↓ MOL2 SDF SMILES Flexibase

36149014

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35743436
35743437
35743440
35743441
36149010

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.06	7.47	-11.59	1	3	0	32	332.375	2	↓ MOL2 SDF SMILES Flexibase

36149022

Analogs

36149025
35743436
35743437
35743440
35743441

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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)	3.35	8.02	-10.38	1	3	0	32	328.412	2	↓ MOL2 SDF SMILES Flexibase

36149025

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35743436
35743437
35743440
35743441
36149022

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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)	3.35	8.08	-11.08	1	3	0	32	328.412	2	↓ MOL2 SDF SMILES Flexibase

36149028

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36149031

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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)	3.53	7.69	-10.78	1	3	0	32	348.83	2	↓ MOL2 SDF SMILES Flexibase

36149031

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36149028

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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)	3.53	7.74	-12.4	1	3	0	32	348.83	2	↓ MOL2 SDF SMILES Flexibase

36149036

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36149038
36149045
36149049

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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)	3.41	7.8	-9.84	1	3	0	32	330.84	2	↓ MOL2 SDF SMILES Flexibase

36149038

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36149045
36149049
36149036

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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)	3.41	7.85	-10.64	1	3	0	32	330.84	2	↓ MOL2 SDF SMILES Flexibase

36149045

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36149049
36149036
36149038

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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)	3.86	8.48	-9.96	1	3	0	32	344.867	2	↓ MOL2 SDF SMILES Flexibase

36149049

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36149036
36149038
36149045

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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)	3.86	8.53	-10.64	1	3	0	32	344.867	2	↓ MOL2 SDF SMILES Flexibase

36149052

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36149054
36153372
36153375

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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)	3.84	8.47	-9.98	1	3	0	32	344.867	2	↓ MOL2 SDF SMILES Flexibase

36149054

Analogs

36153372
36153375
36149052

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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)	3.84	8.52	-10.68	1	3	0	32	344.867	2	↓ MOL2 SDF SMILES Flexibase

36149057

Analogs

36149060

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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)	4.04	8.14	-10.33	1	3	0	32	365.285	2	↓ MOL2 SDF SMILES Flexibase

36149060

Analogs

36149057

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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)	4.04	8.19	-11.93	1	3	0	32	365.285	2	↓ MOL2 SDF SMILES Flexibase

36149063

Analogs

36149065

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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)	3.45	7.1	-12.98	1	4	0	42	360.866	3	↓ MOL2 SDF SMILES Flexibase

36149065

Analogs

36149063

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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)	3.45	7.15	-13.81	1	4	0	42	360.866	3	↓ MOL2 SDF SMILES Flexibase

36149068

Analogs

36149072

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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)	3.69	7.57	-11.62	1	4	0	42	394.418	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.69	8.83	-41.04	2	4	1	46	395.426	4	↓ MOL2 SDF SMILES Flexibase

36149072

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36149068

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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)	3.69	7.62	-13.03	1	4	0	42	394.418	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.69	8.86	-42.97	2	4	1	46	395.426	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 71835
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 = 71835 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=71835&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": "71835"        

    });
</script>

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