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ZINC Item

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20129959

Analogs

42458316

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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)	1.20	0.93	-13.22	3	5	0	68	249.314	3	↓ MOL2 SDF SMILES Flexibase

20129963

Analogs

42458392

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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)	1.22	1	-13.4	3	5	0	68	249.314	3	↓ MOL2 SDF SMILES Flexibase

20129965

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)	1.45	0.86	-13.24	3	5	0	68	269.732	3	↓ MOL2 SDF SMILES Flexibase

20129967

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)	0.83	-0.36	-14.38	3	6	0	77	265.313	4	↓ MOL2 SDF SMILES Flexibase

20130389

Analogs

25426751
25426754

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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)	0.50	2.73	-48.28	1	6	-1	82	277.3	5	↓ MOL2 SDF SMILES Flexibase

20130392

Analogs

25426751
25426754

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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)	0.50	2.71	-48.22	1	6	-1	82	277.3	5	↓ MOL2 SDF SMILES Flexibase

52867784

Analogs

25500892
25500895
25501028

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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)	1.78	5.58	-8.33	1	4	0	42	290.407	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.78	7.84	-38.05	2	4	1	43	291.415	4	↓ MOL2 SDF SMILES Flexibase

52867786

Analogs

25500892
25500895
25501028

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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)	1.78	5.62	-8.38	1	4	0	42	290.407	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.78	7.84	-37.88	2	4	1	43	291.415	4	↓ MOL2 SDF SMILES Flexibase

19990514

Analogs

25500792
25500795
32108439

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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)	2.41	3.48	-10.81	1	4	0	42	268.744	3	↓ MOL2 SDF SMILES Flexibase

20003480

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)	1.44	2.87	-16.27	3	5	0	68	307.419	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.44	5.2	-38.05	4	5	1	69	308.427	4	↓ MOL2 SDF SMILES Flexibase

20003483

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)	1.44	3.09	-16.29	3	5	0	68	307.419	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.44	5.28	-34.03	4	5	1	69	308.427	4	↓ MOL2 SDF SMILES Flexibase

20006104

Analogs

22153428
22153432

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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)	1.61	1.78	-11.53	3	5	0	68	318.204	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.61	4	-37.24	4	5	1	69	319.212	3	↓ MOL2 SDF SMILES Flexibase

20006107

Analogs

22153428
22153432

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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)	1.61	1.58	-10.61	3	5	0	68	318.204	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.61	3.75	-36.83	4	5	1	69	319.212	3	↓ MOL2 SDF SMILES Flexibase

36128068

Analogs

43424297
43424298

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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)	1.75	2.51	-53.92	4	5	1	69	292.403	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.75	4.26	-95.68	5	5	2	70	293.411	5	↓ MOL2 SDF SMILES Flexibase

36128070

Analogs

43424297
43424298

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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)	1.75	2.25	-54.81	4	5	1	69	292.403	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.75	4.34	-96.23	5	5	2	70	293.411	5	↓ MOL2 SDF SMILES Flexibase

36128072

Analogs

43424297
43424298

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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)	1.75	2.24	-54.79	4	5	1	69	292.403	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.75	4.31	-96.21	5	5	2	70	293.411	5	↓ MOL2 SDF SMILES Flexibase

36128074

Analogs

43424297
43424298

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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)	1.75	2.52	-53.92	4	5	1	69	292.403	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.75	4.29	-95.86	5	5	2	70	293.411	5	↓ MOL2 SDF SMILES Flexibase

36128076

Analogs

43424299
43424300

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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)	1.77	2.51	-48.68	4	5	1	69	292.403	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.77	4.25	-89.94	5	5	2	70	293.411	5	↓ MOL2 SDF SMILES Flexibase

36128077

Analogs

43424299
43424300

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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)	1.77	2.25	-49.43	4	5	1	69	292.403	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.77	4.33	-90.32	5	5	2	70	293.411	5	↓ MOL2 SDF SMILES Flexibase

36128079

Analogs

43424299
43424300

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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)	1.77	2.24	-49.32	4	5	1	69	292.403	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.77	4.3	-90.39	5	5	2	70	293.411	5	↓ MOL2 SDF SMILES Flexibase

36128081

Analogs

43424299
43424300

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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)	1.77	2.52	-48.69	4	5	1	69	292.403	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.77	4.28	-89.85	5	5	2	70	293.411	5	↓ MOL2 SDF SMILES Flexibase

36128082

Analogs

43424295
43424296

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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)	1.73	2.73	-55.25	4	5	1	69	292.403	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.73	4.5	-111.03	5	5	2	70	293.411	5	↓ MOL2 SDF SMILES Flexibase

36128084

Analogs

43424295
43424296

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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)	1.73	2.47	-55.55	4	5	1	69	292.403	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.73	4.57	-111.55	5	5	2	70	293.411	5	↓ MOL2 SDF SMILES Flexibase

36128085

Analogs

43424295
43424296

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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)	1.73	2.45	-55.83	4	5	1	69	292.403	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.73	4.53	-111.51	5	5	2	70	293.411	5	↓ MOL2 SDF SMILES Flexibase

36128086

Analogs

43424295
43424296

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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)	1.73	2.75	-54.59	4	5	1	69	292.403	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.73	4.52	-111.39	5	5	2	70	293.411	5	↓ MOL2 SDF SMILES Flexibase

36329871

Analogs

12620615
12620617
12620619

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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)	2.01	5	-12.18	1	7	0	87	307.35	4	↓ MOL2 SDF SMILES Flexibase

36329875

Analogs

12620846
12620848

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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)	2.49	4.82	-15.72	1	7	0	79	411.568	7	↓ MOL2 SDF SMILES Flexibase

36329876

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.49	4.84	-16.1	1	7	0	79	411.568	7	↓ MOL2 SDF SMILES Flexibase

36329877

Analogs

12620852
12620855

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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)	0.74	-0.75	-15.22	3	7	0	102	341.433	4	↓ MOL2 SDF SMILES Flexibase

21539913

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)	1.80	2.37	-15.79	1	7	0	79	369.487	7	↓ MOL2 SDF SMILES Flexibase

22358327

Analogs

12620615
12620617
12620619

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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)	1.64	3.96	-15.09	1	7	0	87	293.323	4	↓ MOL2 SDF SMILES Flexibase

22358330

Analogs

12620615
12620617
12620619

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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)	1.64	4.03	-15.01	1	7	0	87	293.323	4	↓ MOL2 SDF SMILES Flexibase

22358699

Analogs

12623176

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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)	1.60	3.38	-20.2	1	5	0	59	276.336	4	↓ MOL2 SDF SMILES Flexibase

22358701

Analogs

12623176

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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)	1.60	3.39	-20.29	1	5	0	59	276.336	4	↓ MOL2 SDF SMILES Flexibase

22358781

Analogs

32200454

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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)	2.35	3.33	-10.47	1	5	0	51	312.797	4	↓ MOL2 SDF SMILES Flexibase

12537635

Analogs

16626187
20572419
20572421

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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	3.6	-9.49	1	5	0	51	312.797	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.75	5.82	-41.07	2	5	1	52	313.805	4	↓ MOL2 SDF SMILES Flexibase

12537636

Analogs

25499521
25499530

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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)	2.45	4.44	-16.33	1	5	0	65	307.781	3	↓ MOL2 SDF SMILES Flexibase

12537719

Analogs

16443318
25499640
25499651

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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)	2.65	4.92	-14.13	1	7	0	87	327.768	4	↓ MOL2 SDF SMILES Flexibase

12537850

Analogs

21821936
21821937

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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)	0.76	-1.5	-19.14	3	7	0	102	327.406	4	↓ MOL2 SDF SMILES Flexibase

12537864

Analogs

19846742
19846743
19846779
19846780
43704538

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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)	1.84	4.05	-13.99	1	5	0	65	273.336	3	↓ MOL2 SDF SMILES Flexibase

12537930

Analogs

21821919
21821920
45667499
45667501

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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)	2.01	1.86	-14.78	1	7	0	79	389.905	5	↓ MOL2 SDF SMILES Flexibase

12538004

Analogs

16443627
21821855
21821856

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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)	2.43	3.88	-9.38	1	4	0	42	302.296	3	↓ MOL2 SDF SMILES Flexibase

12538006

Analogs

21821871
21821872
31036311
43703452
43703453

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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)	2.47	4.8	-8.48	1	4	0	42	294.42	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.47	7.02	-39.27	2	4	1	43	295.428	4	↓ MOL2 SDF SMILES Flexibase

12538025

Analogs

21821825
21821826
43704775
43704778

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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	4.78	-9.01	1	4	0	42	317.216	3	↓ MOL2 SDF SMILES Flexibase

12538196

Analogs

21821873
21821874
43703456
43703458

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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)	3.27	5.06	-8.25	1	4	0	42	341.249	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.27	7.31	-40.25	2	4	1	43	342.257	3	↓ MOL2 SDF SMILES Flexibase

13014931

Analogs

21821869
21821870

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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)	1.73	2.89	-12.28	1	6	0	60	308.378	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.73	5.09	-46.92	2	6	1	61	309.386	5	↓ MOL2 SDF SMILES Flexibase

13128506

Analogs

22090449
22090459
43704372
43704374

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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)	2.87	4.27	-9.77	1	4	0	42	327.222	3	↓ MOL2 SDF SMILES Flexibase

36874397

Analogs

48398446
48398448
16332925
16332927

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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)	1.52	2.11	-9.8	3	5	0	68	277.368	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.52	4.45	-38.16	4	5	1	69	278.376	3	↓ MOL2 SDF SMILES Flexibase

36874399

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)	1.10	2.16	-8.82	3	5	0	68	277.368	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.10	4.12	-37.65	4	5	1	69	278.376	3	↓ MOL2 SDF SMILES Flexibase

36874401

Analogs

16443990
36802825
16443992
35946993

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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)	1.15	0.72	-10.66	3	6	0	77	293.367	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.15	2.98	-40.29	4	6	1	78	294.375	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 4190
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 = 4190 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4190&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": "4190"        

    });
</script>

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