ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

10971793

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)	4.68	3.32	-21.43	1	5	0	75	417.412	7	↓ MOL2 SDF SMILES Flexibase

10971798

Analogs

36639439
36639451

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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)	4.63	3.35	-29.13	1	5	0	75	417.412	7	↓ MOL2 SDF SMILES Flexibase

10971957

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)	4.82	2.4	-26.51	1	5	0	68	434.439	8	↓ MOL2 SDF SMILES Flexibase

33445992

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.39	13.6	-20.2	1	4	0	51	394.54	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.58	12.52	-47.44	0	4	-1	58	393.532	7	↓ MOL2 SDF SMILES Flexibase

12017442

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)	4.43	1.27	-23.55	1	6	0	84	427.913	8	↓ MOL2 SDF SMILES Flexibase

36639418

Analogs

36639419
36639472
36639473
36639490
36639491

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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)	2.75	5.18	-25.98	3	7	0	111	403.485	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.93	2.79	-51.03	2	7	-1	118	402.477	7	↓ MOL2 SDF SMILES Flexibase

36639419

Analogs

36639418

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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)	2.97	5.68	-26.41	3	7	0	111	417.512	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.15	3.29	-52.31	2	7	-1	118	416.504	7	↓ MOL2 SDF SMILES Flexibase

36639420

Analogs

48801356
32988021
12784962

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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)	4.27	10.72	-18.65	1	4	0	51	338.432	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.46	8.32	-48.37	0	4	-1	58	337.424	6	↓ MOL2 SDF SMILES Flexibase

36639421

Analogs

943054
903130

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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)	5.15	11.74	-19.46	1	4	0	51	406.429	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.33	9.34	-48.97	0	4	-1	58	405.421	7	↓ MOL2 SDF SMILES Flexibase

36639422

Analogs

39856727
39856729
39856732
40123094
12784962

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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)	4.21	11.43	-23.21	1	7	0	97	383.429	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.39	9.04	-52.29	0	7	-1	103	382.421	7	↓ MOL2 SDF SMILES Flexibase

36639423

Analogs

40123094
48801356
148470

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.23	11.43	-24.28	1	7	0	97	383.429	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.42	9.04	-49.17	0	7	-1	103	382.421	7	↓ MOL2 SDF SMILES Flexibase

36639424

Analogs

48653863

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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)	4.44	10.78	-20.05	1	4	0	51	356.422	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.62	8.39	-47.78	0	4	-1	58	355.414	6	↓ MOL2 SDF SMILES Flexibase

36639425

Analogs

48801356
32988021
12784962
23683717
27755481

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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)	4.33	10.02	-20.59	1	5	0	60	368.458	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.52	7.62	-49.61	0	5	-1	67	367.45	7	↓ MOL2 SDF SMILES Flexibase

36639426

Analogs

48801364

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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)	4.95	11.24	-19.32	1	4	0	51	372.877	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.14	8.84	-47.37	0	4	-1	58	371.869	6	↓ MOL2 SDF SMILES Flexibase

36639427

Analogs

48801364

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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)	4.93	11.23	-18.72	1	4	0	51	372.877	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.11	8.83	-48.26	0	4	-1	58	371.869	6	↓ MOL2 SDF SMILES Flexibase

36639428

Analogs

48801405

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.90	11.1	-18.3	1	4	0	51	372.877	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.09	8.7	-49.9	0	4	-1	58	371.869	6	↓ MOL2 SDF SMILES Flexibase

36639429

Analogs

48801364

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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)	5.56	11.68	-19.76	1	4	0	51	407.322	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.74	9.29	-47.75	0	4	-1	58	406.314	6	↓ MOL2 SDF SMILES Flexibase

36639430

Analogs

48801405

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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)	5.56	11.61	-18	1	4	0	51	407.322	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.74	9.22	-47.87	0	4	-1	58	406.314	6	↓ MOL2 SDF SMILES Flexibase

36639431

Analogs

12798732
32988021
12784962
1148827

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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)	5.06	11.33	-18.68	1	4	0	51	417.328	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.24	8.94	-48.27	0	4	-1	58	416.32	6	↓ MOL2 SDF SMILES Flexibase

36639432

Analogs

48801356
12798732
7966338
32988021
848350

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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	11.34	-19.26	1	4	0	51	417.328	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.27	8.95	-47.25	0	4	-1	58	416.32	6	↓ MOL2 SDF SMILES Flexibase

36639433

Analogs

39856610
48801405
848381
848364

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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)	5.78	12.03	-18.74	1	4	0	51	440.874	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.96	9.63	-47.98	0	4	-1	58	439.866	7	↓ MOL2 SDF SMILES Flexibase

36639434

Analogs

940026
1154566

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.47	11.29	-19.26	1	4	0	51	437.746	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.65	8.89	-46.03	0	4	-1	58	436.738	6	↓ MOL2 SDF SMILES Flexibase

36639435

Analogs

48801364
1154566
940026

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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)	5.69	11.79	-19.69	1	4	0	51	451.773	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.87	9.4	-47.62	0	4	-1	58	450.765	6	↓ MOL2 SDF SMILES Flexibase

36639436

Analogs

36639437
36639472
36639473
36639490
36639491

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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)	3.15	5.9	-25.82	3	7	0	111	417.512	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.33	3.55	-51.02	2	7	-1	118	416.504	7	↓ MOL2 SDF SMILES Flexibase

36639437

Analogs

36639436

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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)	3.37	6.4	-25.83	3	7	0	111	431.539	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.55	4.04	-52.33	2	7	-1	118	430.531	7	↓ MOL2 SDF SMILES Flexibase

36639438

Analogs

40875486
12767000

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.67	11.44	-18.28	1	4	0	51	352.459	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.86	9.08	-48.44	0	4	-1	58	351.451	6	↓ MOL2 SDF SMILES Flexibase

36639439

Analogs

2669798
10971798

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.55	12.46	-19.14	1	4	0	51	420.456	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.73	10.1	-49.03	0	4	-1	58	419.448	7	↓ MOL2 SDF SMILES Flexibase

36639440

Analogs

39856723
39856727
39856729
40123094
12767000

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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	12.16	-22.92	1	7	0	97	397.456	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.79	9.79	-52.26	0	7	-1	103	396.448	7	↓ MOL2 SDF SMILES Flexibase

36639441

Analogs

40123094
40875486
12767000
28228195
27755508

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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)	4.63	12.16	-23.94	1	7	0	97	397.456	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.82	9.79	-49.19	0	7	-1	103	396.448	7	↓ MOL2 SDF SMILES Flexibase

36639442

Analogs

48653796
48653863
887393
11689788

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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)	4.84	11.5	-19.7	1	4	0	51	370.449	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.02	9.15	-47.87	0	4	-1	58	369.441	6	↓ MOL2 SDF SMILES Flexibase

36639443

Analogs

12767000

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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)	4.73	10.73	-20.27	1	5	0	60	382.485	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.92	8.38	-49.66	0	5	-1	67	381.477	7	↓ MOL2 SDF SMILES Flexibase

36639444

Analogs

40875486
48801364
1187992
12767000

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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)	5.35	11.96	-18.98	1	4	0	51	386.904	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.54	9.6	-47.43	0	4	-1	58	385.896	6	↓ MOL2 SDF SMILES Flexibase

36639445

Analogs

48801364
2669799

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.33	11.95	-18.4	1	4	0	51	386.904	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.51	9.59	-48.33	0	4	-1	58	385.896	6	↓ MOL2 SDF SMILES Flexibase

36639446

Analogs

48801405
848354

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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)	5.30	11.81	-17.89	1	4	0	51	386.904	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.49	9.46	-49.84	0	4	-1	58	385.896	6	↓ MOL2 SDF SMILES Flexibase

36639447

Analogs

48801364
2669799

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.96	12.41	-19.45	1	4	0	51	421.349	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.14	10.05	-47.72	0	4	-1	58	420.341	6	↓ MOL2 SDF SMILES Flexibase

36639448

Analogs

48801405
2866598
887395

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.96	12.32	-17.7	1	4	0	51	421.349	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.14	9.97	-47.88	0	4	-1	58	420.341	6	↓ MOL2 SDF SMILES Flexibase

36639449

Analogs

12767000
959332

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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)	5.46	12.06	-18.33	1	4	0	51	431.355	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.65	9.69	-48.28	0	4	-1	58	430.347	6	↓ MOL2 SDF SMILES Flexibase

36639450

Analogs

40875486
848356

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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)	5.48	12.07	-18.97	1	4	0	51	431.355	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.67	9.7	-47.36	0	4	-1	58	430.347	6	↓ MOL2 SDF SMILES Flexibase

36639451

Analogs

39856600
39856608
48801405
2669798
10971798

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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)	6.18	12.75	-18.4	1	4	0	51	454.901	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.36	10.38	-48.02	0	4	-1	58	453.893	7	↓ MOL2 SDF SMILES Flexibase

36639452

Analogs

39846740
39846833
39856481
39856571
2669799

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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)	5.87	12.01	-18.97	1	4	0	51	451.773	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.05	9.66	-46.06	0	4	-1	58	450.765	6	↓ MOL2 SDF SMILES Flexibase

36639453

Analogs

48801364
2669799

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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	12.51	-19.42	1	4	0	51	465.8	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.28	10.15	-47.64	0	4	-1	58	464.792	6	↓ MOL2 SDF SMILES Flexibase

36639454

Analogs

36639455
36639472
36639473
36639490
36639491

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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)	3.17	5.87	-26.27	3	7	0	111	417.512	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.36	3.48	-51.28	2	7	-1	118	416.504	7	↓ MOL2 SDF SMILES Flexibase

36639455

Analogs

36639454

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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	6.36	-26.37	3	7	0	111	431.539	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.58	3.96	-52.57	2	7	-1	118	430.531	7	↓ MOL2 SDF SMILES Flexibase

36639456

Analogs

12784962
32988021
12906113
28228202

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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)	4.70	11.4	-18.8	1	4	0	51	352.459	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.88	9	-48.69	0	4	-1	58	351.451	6	↓ MOL2 SDF SMILES Flexibase

36639457

Analogs

8765672
934375

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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)	5.57	12.42	-19.59	1	4	0	51	420.456	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.76	10.02	-49.31	0	4	-1	58	419.448	7	↓ MOL2 SDF SMILES Flexibase

36639458

Analogs

39856727
39856729
40123094
12784962
12906113

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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)	4.63	12.12	-23.36	1	7	0	97	397.456	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.82	9.72	-52.65	0	7	-1	103	396.448	7	↓ MOL2 SDF SMILES Flexibase

36639459

Analogs

40123094
12784962
12906113
32988021

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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)	4.66	12.12	-24.39	1	7	0	97	397.456	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.84	9.72	-49.45	0	7	-1	103	396.448	7	↓ MOL2 SDF SMILES Flexibase

36639460

Analogs

48653863

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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	11.46	-20.22	1	4	0	51	370.449	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.05	9.07	-48.17	0	4	-1	58	369.441	6	↓ MOL2 SDF SMILES Flexibase

36639461

Analogs

12784962
32988021
12906113
28228202

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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)	4.76	10.69	-20.74	1	5	0	60	382.485	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.94	8.3	-49.94	0	5	-1	67	381.477	7	↓ MOL2 SDF SMILES Flexibase

36639462

Analogs

48801364
1187939
12784962

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.38	11.92	-19.47	1	4	0	51	386.904	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.56	9.52	-47.66	0	4	-1	58	385.896	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 10814
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 = 10814 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=10814&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": "10814"        

    });
</script>

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