ZINC 12

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ZINC Item

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52880760

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)	1.50	7.28	-61.69	3	5	0	86	276.336	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.50	5.93	-55.37	2	5	-1	81	275.328	7	↓ MOL2 SDF SMILES Flexibase

52880761

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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)	1.50	7.28	-61.53	3	5	0	86	276.336	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.50	5.93	-56.71	2	5	-1	81	275.328	7	↓ MOL2 SDF SMILES Flexibase

52943203

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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)	1.56	6.1	-49.51	3	6	1	92	264.305	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.56	4.74	-11.65	2	6	0	87	263.297	7	↓ MOL2 SDF SMILES Flexibase

63003718

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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	3.05	-42.02	4	4	1	66	249.334	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.17	1.7	-7.27	3	4	0	61	248.326	7	↓ MOL2 SDF SMILES Flexibase

63003719

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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	3.05	-41.96	4	4	1	66	249.334	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.17	1.7	-7.31	3	4	0	61	248.326	7	↓ MOL2 SDF SMILES Flexibase

49237903

Analogs

37806064
37811144

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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)	1.04	4.05	-46.17	4	5	1	77	276.36	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.04	1.77	-13.39	3	5	0	75	275.352	7	↓ MOL2 SDF SMILES Flexibase

49237930

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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)	2.08	6.94	-36.58	2	4	1	43	277.388	7	↓ MOL2 SDF SMILES Flexibase

49237932

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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)	2.08	6.98	-35.64	2	4	1	43	277.388	7	↓ MOL2 SDF SMILES Flexibase

49238080

Analogs

37797923
37823855

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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)	2.25	6.58	-38.65	2	4	1	43	263.361	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.25	4.32	-8.36	1	4	0	42	262.353	7	↓ MOL2 SDF SMILES Flexibase

49238084

Analogs

36765453
37801184
37807434

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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)	2.32	7.67	-37.62	2	4	1	37	276.404	7	↓ MOL2 SDF SMILES Flexibase

49238200

Analogs

37806657
37806658

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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)	4.06	9.09	-42.24	2	3	1	34	316.252	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.06	6.81	-8.78	1	3	0	32	315.244	6	↓ MOL2 SDF SMILES Flexibase

49238202

Analogs

37806657
37806658

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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)	4.06	9.07	-42.34	2	3	1	34	316.252	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.06	6.81	-8.67	1	3	0	32	315.244	6	↓ MOL2 SDF SMILES Flexibase

37718837

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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)	2.02	6.18	-41.65	3	3	1	46	233.335	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.02	4.81	-6.61	2	3	0	41	232.327	6	↓ MOL2 SDF SMILES Flexibase

37719230

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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)	2.05	6.05	-41.29	3	3	1	46	233.335	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.05	4.69	-6.77	2	3	0	41	232.327	6	↓ MOL2 SDF SMILES Flexibase

37814974

Analogs

45884605
48580218
48580221
48580224
48580227

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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)	3.57	9.68	-39.04	2	3	1	37	354.312	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.57	8.33	-7.52	1	3	0	32	353.304	8	↓ MOL2 SDF SMILES Flexibase

37814975

Analogs

45884605
48580218
48580221
48580224
48580227

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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)	3.57	9.93	-44.39	2	3	1	37	354.312	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.57	8.57	-8.3	1	3	0	32	353.304	8	↓ MOL2 SDF SMILES Flexibase

37815936

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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	7.66	-42.31	2	4	1	46	277.388	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.80	6.3	-8.76	1	4	0	42	276.38	8	↓ MOL2 SDF SMILES Flexibase

37816040

Analogs

45003995
45003996
47470800
29842332
29842337

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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	9.04	-43.94	2	3	1	37	279.379	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.47	7.68	-7.52	1	3	0	32	278.371	7	↓ MOL2 SDF SMILES Flexibase

37816041

Analogs

45003995
45003996
47470800
29842332
29842337

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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	8.73	-44.35	2	3	1	37	279.379	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.47	7.36	-8.67	1	3	0	32	278.371	7	↓ MOL2 SDF SMILES Flexibase

37816120

Analogs

48579540
48825352
52704833

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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	8.46	-42.57	2	3	1	37	302.225	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.65	7.09	-7.74	1	3	0	32	301.217	6	↓ MOL2 SDF SMILES Flexibase

37816571

Analogs

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Popular Name: methyl methyl

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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)	1.23	8.8	-44.57	2	5	1	63	291.371	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.23	7.44	-11.96	1	5	0	59	290.363	9	↓ MOL2 SDF SMILES Flexibase

37816626

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)	2.00	8.48	-45.77	2	3	1	37	283.342	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.00	7.12	-11.73	1	3	0	32	282.334	7	↓ MOL2 SDF SMILES Flexibase

37817093

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)	3.32	9.55	-43.49	2	3	1	37	330.279	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.32	8.19	-8.82	1	3	0	32	329.271	7	↓ MOL2 SDF SMILES Flexibase

37822289

Analogs

48919256

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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	8.97	-40.51	2	4	1	46	277.388	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.75	7.6	-7.81	1	4	0	42	276.38	8	↓ MOL2 SDF SMILES Flexibase

37822345

Analogs

47470083
48722711
48722713

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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)	0.91	5.46	-48	4	5	1	80	355.256	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.91	4.1	-15.16	3	5	0	75	354.248	8	↓ MOL2 SDF SMILES Flexibase

37822887

Analogs

52165059

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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)	0.71	4.57	-46.48	3	5	1	66	279.36	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.71	3.21	-11.59	2	5	0	62	278.352	7	↓ MOL2 SDF SMILES Flexibase

37823096

Analogs

47474674
49493374
57406751
23466957

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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	9.22	-49.25	2	4	1	61	272.372	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.45	7.85	-10.45	1	4	0	56	271.364	7	↓ MOL2 SDF SMILES Flexibase

37823249

Analogs

48576808

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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)	0.89	4.59	-44.03	3	4	1	57	249.334	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.89	3.23	-10.04	2	4	0	53	248.326	6	↓ MOL2 SDF SMILES Flexibase

37823794

Analogs

48606767

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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)	1.31	6.07	-39.38	3	4	1	57	249.334	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.31	4.7	-8.81	2	4	0	53	248.326	6	↓ MOL2 SDF SMILES Flexibase

37824136

Analogs

48736126

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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)	0.86	4.59	-44.36	3	4	1	57	249.334	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.86	3.23	-11	2	4	0	53	248.326	6	↓ MOL2 SDF SMILES Flexibase

37824192

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)	0.74	6.01	-36.65	3	5	1	66	293.387	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.74	4.65	-10.14	2	5	0	62	292.379	9	↓ MOL2 SDF SMILES Flexibase

37826585

Analogs

47470232
47470233
48606767

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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)	1.87	4.96	-39.71	3	4	1	57	263.361	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.87	3.61	-8.9	2	4	0	53	262.353	6	↓ MOL2 SDF SMILES Flexibase

37826586

Analogs

47470232
47470233
48606767

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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)	1.87	4.98	-44.14	3	4	1	57	263.361	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.87	3.63	-9.83	2	4	0	53	262.353	6	↓ MOL2 SDF SMILES Flexibase

37827146

Analogs

48736126
36782433
36782432
37005189
37005188

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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	6.12	-44.18	3	4	1	57	277.388	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.80	4.76	-8.16	2	4	0	53	276.38	7	↓ MOL2 SDF SMILES Flexibase

37827147

Analogs

48736126
36782433
36782432
37005189
37005188

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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	5.79	-45	3	4	1	57	277.388	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.80	4.44	-10.94	2	4	0	53	276.38	7	↓ MOL2 SDF SMILES Flexibase

49578082

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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)	1.88	5.51	-46.85	3	3	1	46	255.288	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	4.14	-8.85	2	3	0	41	254.28	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 30383
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 = 30383 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=30383&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": "30383"        

    });
</script>

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