ZINC 12

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)	2.04	-2.97	-15.1	1	7	0	90	334.353	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	-2.39	-39.84	0	7	-1	92	333.345	4	↓ MOL2 SDF SMILES Flexibase

9560767

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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)	4.35	-3.02	-21.38	2	9	0	123	469.519	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.35	-2.48	-56.3	1	9	-1	125	468.511	5	↓ MOL2 SDF SMILES Flexibase

9560768

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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)	2.15	-2.87	-25.07	2	9	0	123	415.427	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.15	-2.33	-53.64	1	9	-1	125	414.419	5	↓ MOL2 SDF SMILES Flexibase

9560769

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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)	1.70	-3.49	-22.91	2	9	0	131	388.357	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.70	-2.98	-49.22	1	9	-1	133	387.349	3	↓ MOL2 SDF SMILES Flexibase

9560770

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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	-2.64	-24.76	2	9	0	123	429.454	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.65	-2.12	-54.17	1	9	-1	125	428.446	6	↓ MOL2 SDF SMILES Flexibase

9560771

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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)	2.80	-6.9	-11.84	2	6	0	92	375.225	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.80	-6.32	-33.66	1	6	-1	94	374.217	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.26	-0.99	-96.75	0	6	-2	97	373.209	3	↓ MOL2 SDF SMILES Flexibase

10499116

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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)	3.26	-3.35	-22.62	1	8	0	89	464.547	7	↓ MOL2 SDF SMILES Flexibase

10499125

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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)	2.72	9.41	-22.01	1	8	0	90	436.493	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.72	9.73	-44.17	2	8	1	91	437.501	5	↓ MOL2 SDF SMILES Flexibase

50065477

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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)	1.37	8.96	-51.41	1	6	1	66	293.343	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.37	6.64	-14.06	0	6	0	65	292.335	8	↓ MOL2 SDF SMILES Flexibase

27316027

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30898339
8379117

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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)	2.57	9.87	-22.68	0	6	0	65	354.406	7	↓ MOL2 SDF SMILES Flexibase

27316065

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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)	2.80	9.61	-19.97	3	9	0	119	449.511	9	↓ MOL2 SDF SMILES Flexibase

32473539

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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)	1.00	8.35	-27.11	1	9	0	111	384.392	4	↓ MOL2 SDF SMILES Flexibase

32474242

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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	3.87	-14.74	1	6	0	81	296.348	4	↓ MOL2 SDF SMILES Flexibase

32474244

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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	3.95	-14.97	1	6	0	81	296.348	4	↓ MOL2 SDF SMILES Flexibase

32474246

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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	3.9	-15.61	1	6	0	81	296.348	4	↓ MOL2 SDF SMILES Flexibase

32474247

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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	3.83	-15.74	1	6	0	81	296.348	4	↓ MOL2 SDF SMILES Flexibase

45415571

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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)	2.91	10.93	-11.39	0	5	0	55	342.439	5	↓ MOL2 SDF SMILES Flexibase

35369426

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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)	2.09	4.46	-11.64	1	5	0	76	243.218	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	1.84	-44.39	0	5	-1	79	242.21	2	↓ MOL2 SDF SMILES Flexibase

35369428

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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)	1.95	4.32	-13.13	1	8	0	122	274.188	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	1.7	-48.27	0	8	-1	125	273.18	3	↓ MOL2 SDF SMILES Flexibase

35369433

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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)	2.24	4.33	-12.24	1	5	0	76	243.218	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.70	1.71	-44.94	0	5	-1	79	242.21	2	↓ MOL2 SDF SMILES Flexibase

35369437

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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)	2.80	4.37	-9.12	1	5	0	76	308.087	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.26	1.75	-43.15	0	5	-1	79	307.079	2	↓ MOL2 SDF SMILES Flexibase

35372147

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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)	4.01	11.13	-16.59	0	8	0	81	492.601	3	↓ MOL2 SDF SMILES Flexibase

51171220

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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)	3.31	4.85	-8.84	1	4	0	63	279.704	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.77	2.24	-40.72	0	4	-1	66	278.696	2	↓ MOL2 SDF SMILES Flexibase

35500584

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35500585

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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)	2.77	5.26	-50.53	3	4	1	63	275.353	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.22	1.34	-45.99	1	4	-1	61	273.337	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.22	2.63	-69.73	2	4	0	66	274.345	3	↓ MOL2 SDF SMILES Flexibase

35500585

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35500584

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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)	2.77	5.12	-50.28	3	4	1	63	275.353	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.22	1.38	-47.14	1	4	-1	61	273.337	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.22	2.5	-69.41	2	4	0	66	274.345	3	↓ MOL2 SDF SMILES Flexibase

35500586

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35500587
43639871
43639872

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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)	2.61	5.53	-50.9	3	4	1	63	275.353	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.07	1.62	-46.2	1	4	-1	61	273.337	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.07	2.9	-70.25	2	4	0	66	274.345	3	↓ MOL2 SDF SMILES Flexibase

35500587

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43639871
43639872
35500586

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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)	2.61	5.44	-50.46	3	4	1	63	275.353	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.07	1.67	-47.33	1	4	-1	61	273.337	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.07	2.81	-69.7	2	4	0	66	274.345	3	↓ MOL2 SDF SMILES Flexibase

35500588

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35500589

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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)	3.05	6.63	-51.5	3	4	1	63	301.391	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.50	2.82	-46.73	1	4	-1	61	299.375	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.50	4	-70.39	2	4	0	66	300.383	3	↓ MOL2 SDF SMILES Flexibase

35500589

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35500588

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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)	3.05	6.72	-51.99	3	4	1	63	301.391	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.50	2.87	-47.78	1	4	-1	61	299.375	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.50	4.1	-71.05	2	4	0	66	300.383	3	↓ MOL2 SDF SMILES Flexibase

35500596

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35500597

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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	5.33	-54.53	3	4	1	63	340.222	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.78	1.52	-45.07	1	4	-1	61	338.206	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.78	2.71	-72.67	2	4	0	66	339.214	3	↓ MOL2 SDF SMILES Flexibase

35500597

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35500596

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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	5.42	-55.06	3	4	1	63	340.222	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.78	1.58	-46.19	1	4	-1	61	338.206	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.78	2.79	-73.26	2	4	0	66	339.214	3	↓ MOL2 SDF SMILES Flexibase

35500600

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35500601

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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)	2.39	4.61	-50.68	3	4	1	63	261.326	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.85	0.79	-45.86	1	4	-1	61	259.31	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.85	1.98	-70.09	2	4	0	66	260.318	3	↓ MOL2 SDF SMILES Flexibase

35500601

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35500600

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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)	2.39	4.69	-51.14	3	4	1	63	261.326	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.85	0.84	-46.99	1	4	-1	61	259.31	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.85	2.07	-70.58	2	4	0	66	260.318	3	↓ MOL2 SDF SMILES Flexibase

35500602

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35500603

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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)	3.90	6.54	-54.59	3	4	1	63	368.638	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.36	3.06	-45.8	1	4	-1	61	366.622	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.36	3.91	-73.61	2	4	0	66	367.63	3	↓ MOL2 SDF SMILES Flexibase

35500603

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35500602

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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)	3.90	6.42	-54.39	3	4	1	63	368.638	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.36	2.94	-47.36	1	4	-1	61	366.622	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.36	3.79	-73.26	2	4	0	66	367.63	3	↓ MOL2 SDF SMILES Flexibase

35500604

Analogs

35500605

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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)	2.46	3.1	-9.06	2	4	0	58	296.195	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.92	0.46	-44.51	1	4	-1	61	295.187	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	3.87	-51.62	3	4	1	63	297.203	4	↓ MOL2 SDF SMILES Flexibase

35500605

Analogs

35500604

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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)	2.46	2.91	-7.95	2	4	0	58	296.195	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.92	0.28	-44.92	1	4	-1	61	295.187	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	3.86	-51.81	3	4	1	63	297.203	4	↓ MOL2 SDF SMILES Flexibase

35500606

Analogs

35500607

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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	6.22	-60.89	3	4	1	63	352.183	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.85	2.61	-45.78	1	4	-1	61	350.167	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.85	3.59	-78.62	2	4	0	66	351.175	3	↓ MOL2 SDF SMILES Flexibase

35500607

Analogs

35500606

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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	6.22	-61.05	3	4	1	63	352.183	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.85	2.58	-47.09	1	4	-1	61	350.167	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.85	3.59	-78.8	2	4	0	66	351.175	3	↓ MOL2 SDF SMILES Flexibase

35500608

Analogs

35500609

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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)	3.38	6.65	-64.98	3	4	1	63	303.769	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.83	4.01	-87.91	2	4	0	66	302.761	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.83	3.07	-48.36	1	4	-1	61	301.753	4	↓ MOL2 SDF SMILES Flexibase

35500609

Analogs

35500608

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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)	3.38	6.81	-58.46	3	4	1	63	303.769	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.83	4.18	-76.52	2	4	0	66	302.761	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.83	3.11	-47.16	1	4	-1	61	301.753	4	↓ MOL2 SDF SMILES Flexibase

35500610

Analogs

35500611

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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	6.79	-60.29	3	4	1	63	283.351	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.60	4.16	-83.81	2	4	0	66	282.343	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.60	3.23	-47.01	1	4	-1	61	281.335	4	↓ MOL2 SDF SMILES Flexibase

35500611

Analogs

53138149
53138152
35500610

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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	6.96	-53.91	3	4	1	63	283.351	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.60	4.34	-72.82	2	4	0	66	282.343	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.60	3.21	-47.65	1	4	-1	61	281.335	4	↓ MOL2 SDF SMILES Flexibase

35500612

Analogs

35500613

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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)	1.82	1.62	-8.93	2	4	0	58	246.188	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	-1.01	-44.44	1	4	-1	61	245.18	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.82	2.84	-53.68	3	4	1	63	247.196	3	↓ MOL2 SDF SMILES Flexibase

35500613

Analogs

35500612

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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)	1.82	1.65	-8.74	2	4	0	58	246.188	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	-0.98	-45.72	1	4	-1	61	245.18	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.82	2.84	-53.72	3	4	1	63	247.196	3	↓ MOL2 SDF SMILES Flexibase

35500614

Analogs

35500615
35500640
35500641
59284616
59284619

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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)	1.94	4.84	-53.2	3	4	1	63	235.307	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.39	2.2	-74.79	2	4	0	66	234.299	5	↓ MOL2 SDF SMILES Flexibase

35500615

Analogs

35500640
35500641
59284616
59284619
35500614

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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)	1.94	4.85	-53.13	3	4	1	63	235.307	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.39	2.22	-74.69	2	4	0	66	234.299	5	↓ MOL2 SDF SMILES Flexibase

35500616

Analogs

35500617

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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)	3.77	6.42	-60.24	3	4	1	63	324.187	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.23	2.95	-46.75	1	4	-1	61	322.171	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.23	3.79	-79.51	2	4	0	66	323.179	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 5750
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 = 5750 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=5750&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": "5750"        

    });
</script>

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