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ZINC Item

Suppliers, Protomers, & Similar Substances

35368144

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)	2.86	8.48	-33.62	2	5	1	62	298.794	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.86	7.96	-42.94	2	5	1	66	298.794	6	↓ MOL2 SDF SMILES Flexibase

35368145

Analogs

44685825

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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)	2.86	8.4	-34.81	2	5	1	62	298.794	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.86	7.97	-43.67	2	5	1	66	298.794	6	↓ MOL2 SDF SMILES Flexibase

35625094

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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)	3.74	7.71	-41.04	2	2	1	20	316.296	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.74	9.99	-113.56	3	2	2	21	317.304	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.74	9.32	-33.07	2	2	1	16	316.296	6	↓ MOL2 SDF SMILES Flexibase

35625096

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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)	3.74	8.91	-35.9	2	2	1	20	316.296	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.74	10.77	-118.68	3	2	2	21	317.304	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.74	9.87	-33.5	2	2	1	16	316.296	6	↓ MOL2 SDF SMILES Flexibase

35625097

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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)	3.74	7.72	-41.02	2	2	1	20	316.296	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.74	10.05	-114.48	3	2	2	21	317.304	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.74	8.84	-33.41	2	2	1	16	316.296	6	↓ MOL2 SDF SMILES Flexibase

35625099

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)	3.74	9.07	-36.62	2	2	1	20	316.296	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.74	10.85	-118.21	3	2	2	21	317.304	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.74	9.85	-34.99	2	2	1	16	316.296	6	↓ MOL2 SDF SMILES Flexibase

35628701

Analogs

44685857
44685859
44685862
44685865

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.22	5.39	-36.01	3	3	1	40	263.405	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.22	6.31	-31.83	3	3	1	37	263.405	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.22	7.18	-115.65	4	3	2	41	264.413	5	↓ MOL2 SDF SMILES Flexibase

35628702

Analogs

44685857
44685859
44685862
44685865

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.22	4.2	-40	3	3	1	40	263.405	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.22	5.63	-34.44	3	3	1	37	263.405	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.22	6.52	-113.1	4	3	2	41	264.413	5	↓ MOL2 SDF SMILES Flexibase

19988665

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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)	3.79	7.36	-45	2	3	1	29	291.459	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.79	8.32	-34.31	2	3	1	26	291.459	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.79	9.73	-117.65	3	3	2	30	292.467	9	↓ MOL2 SDF SMILES Flexibase

19988669

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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)	3.79	8.41	-40.38	2	3	1	29	291.459	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.79	9.22	-33.04	2	3	1	26	291.459	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.79	10.58	-120.59	3	3	2	30	292.467	9	↓ MOL2 SDF SMILES Flexibase

57942971

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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)	2.81	6.37	-122.71	4	3	2	41	315.255	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.81	5.87	-52.99	2	3	0	40	313.239	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.81	5.11	-32.44	3	3	1	37	314.247	5	↓ MOL2 SDF SMILES Flexibase

57942977

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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)	2.81	6.4	-122.9	4	3	2	41	315.255	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.81	5.79	-54.82	2	3	0	40	313.239	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.81	5.04	-34.63	3	3	1	37	314.247	5	↓ MOL2 SDF SMILES Flexibase

55015702

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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)	1.03	8.4	-33.86	2	3	1	40	258.389	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.03	6.16	-5.68	1	3	0	39	257.381	6	↓ MOL2 SDF SMILES Flexibase

55015705

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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)	1.03	7.71	-32.54	2	3	1	40	258.389	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.03	5.39	-5.91	1	3	0	39	257.381	6	↓ MOL2 SDF SMILES Flexibase

41213130

Analogs

41213131

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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)	2.12	6.4	-119.78	4	2	2	33	206.333	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.12	5.25	-35.84	3	2	1	29	205.325	4	↓ MOL2 SDF SMILES Flexibase

41213131

Analogs

41213130

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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)	2.12	6.47	-120.31	4	2	2	33	206.333	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.12	5.11	-39.03	3	2	1	29	205.325	4	↓ MOL2 SDF SMILES Flexibase

41213137

Analogs

38301989

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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)	2.23	6.41	-120.56	4	2	2	33	206.333	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.23	5.05	-36.79	3	2	1	29	205.325	4	↓ MOL2 SDF SMILES Flexibase

37176983

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)	2.81	8.17	-41.6	2	5	1	62	278.376	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.81	6.91	-55.77	2	5	1	66	278.376	6	↓ MOL2 SDF SMILES Flexibase

37176984

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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)	2.81	8.19	-42.39	2	5	1	62	278.376	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.81	6.91	-55.52	2	5	1	66	278.376	6	↓ MOL2 SDF SMILES Flexibase

37213767

Analogs

44686119
44686121
44686123
44686125
45652103

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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)	1.55	2.35	-49.58	4	5	1	80	312.459	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.54	4.14	-132.45	5	5	2	81	313.467	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.55	3.13	-40.9	4	5	1	77	312.459	6	↓ MOL2 SDF SMILES Flexibase

37213768

Analogs

44686119
44686121
44686123
44686125
45652103

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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)	1.55	1.16	-54.42	4	5	1	80	312.459	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.54	3.49	-129.52	5	5	2	81	313.467	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.55	2.44	-43.42	4	5	1	77	312.459	6	↓ MOL2 SDF SMILES Flexibase

37213769

Analogs

44686126
44686129
44686131
44686133
45654815

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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	4.12	-131.94	5	5	2	81	313.467	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.52	3.12	-41.31	4	5	1	77	312.459	6	↓ MOL2 SDF SMILES Flexibase

37213770

Analogs

44686126
44686129
44686131
44686133
45654815

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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	3.47	-128.58	5	5	2	81	313.467	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.52	2.42	-43.07	4	5	1	77	312.459	6	↓ MOL2 SDF SMILES Flexibase

37213771

Analogs

44686145
44686148
44686150

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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)	2.69	6.19	-48.99	2	4	1	53	288.415	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.69	7.45	-39.52	2	4	1	49	288.415	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.69	8.55	-121.88	3	4	2	54	289.423	7	↓ MOL2 SDF SMILES Flexibase

37213772

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)	2.69	6.2	-48.85	2	4	1	53	288.415	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.69	7.48	-40.06	2	4	1	49	288.415	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.69	8.53	-121.94	3	4	2	54	289.423	7	↓ MOL2 SDF SMILES Flexibase

37213773

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)	2.11	8.57	-121.57	3	4	2	54	275.396	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.11	7.31	-34.48	2	4	1	49	274.388	7	↓ MOL2 SDF SMILES Flexibase

37213774

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)	2.11	8.6	-121.73	3	4	2	54	275.396	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.11	7.23	-37.01	2	4	1	49	274.388	7	↓ MOL2 SDF SMILES Flexibase

37213775

Analogs

34991948
34991949

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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)	3.09	7.61	-39.69	2	3	1	29	277.432	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.09	8.15	-30.26	2	3	1	26	277.432	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.09	9.41	-118.04	3	3	2	30	278.44	7	↓ MOL2 SDF SMILES Flexibase

37213776

Analogs

34991948
34991949

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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)	3.09	6.46	-44.11	2	3	1	29	277.432	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.09	7.54	-34.24	2	3	1	26	277.432	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.09	8.8	-116.43	3	3	2	30	278.44	7	↓ MOL2 SDF SMILES Flexibase

37213779

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)	2.08	7.36	-31.71	2	4	1	46	277.388	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.08	9.16	-100.83	3	4	2	47	278.396	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.08	8.04	-26.83	2	4	1	43	277.388	7	↓ MOL2 SDF SMILES Flexibase

37213780

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)	2.08	7.36	-29.34	2	4	1	46	277.388	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.08	9.18	-103.09	3	4	2	47	278.396	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.08	7.96	-30.71	2	4	1	43	277.388	7	↓ MOL2 SDF SMILES Flexibase

37213781

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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)	2.46	7.35	-31.73	2	3	1	29	277.432	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	8.57	-32	2	3	1	26	277.432	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.46	9.17	-111.69	3	3	2	30	278.44	7	↓ MOL2 SDF SMILES Flexibase

37213782

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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)	2.46	6.24	-35.83	2	3	1	29	277.432	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	7.58	-32.91	2	3	1	26	277.432	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.46	8.59	-105.61	3	3	2	30	278.44	7	↓ MOL2 SDF SMILES Flexibase

37213783

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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)	2.46	7.36	-31.6	2	3	1	29	277.432	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	8.51	-32.23	2	3	1	26	277.432	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.46	9.23	-110.31	3	3	2	30	278.44	7	↓ MOL2 SDF SMILES Flexibase

37213784

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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)	2.46	7.52	-31.57	2	3	1	29	277.432	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	8.3	-32.96	2	3	1	26	277.432	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.46	9.3	-110.31	3	3	2	30	278.44	7	↓ MOL2 SDF SMILES Flexibase

37213801

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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)	3.74	10.26	-117.49	3	2	2	21	317.304	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.74	9.23	-34.27	2	2	1	16	316.296	6	↓ MOL2 SDF SMILES Flexibase

37213802

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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)	3.74	10.86	-122.88	3	2	2	21	317.304	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.74	9.76	-34.13	2	2	1	16	316.296	6	↓ MOL2 SDF SMILES Flexibase

37213803

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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)	3.74	10.89	-122.59	3	2	2	21	317.304	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.74	9.66	-34.25	2	2	1	16	316.296	6	↓ MOL2 SDF SMILES Flexibase

37213804

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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)	3.74	10.94	-122.6	3	2	2	21	317.304	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.74	9.7	-36.55	2	2	1	16	316.296	6	↓ MOL2 SDF SMILES Flexibase

37213807

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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)	2.95	8.94	-110.93	3	3	2	24	277.456	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.95	7.83	-32.76	2	3	1	20	276.448	6	↓ MOL2 SDF SMILES Flexibase

37213808

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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)	2.95	8.9	-111.03	3	3	2	24	277.456	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.95	7.87	-33.48	2	3	1	20	276.448	6	↓ MOL2 SDF SMILES Flexibase

37213809

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45654254
45654256

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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)	3.64	9.15	-122.73	3	3	2	30	343.309	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.65	8.13	-34.29	2	3	1	26	342.301	6	↓ MOL2 SDF SMILES Flexibase

37213810

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45654254
45654256

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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)	3.64	8.49	-120.28	3	3	2	30	343.309	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.65	7.45	-37.08	2	3	1	26	342.301	6	↓ MOL2 SDF SMILES Flexibase

37213811

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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)	3.93	10.28	-119.86	3	2	2	21	360.283	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.93	9.27	-31.31	2	2	1	16	359.275	5	↓ MOL2 SDF SMILES Flexibase

37213812

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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)	3.93	9.63	-117.74	3	2	2	21	360.283	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.93	8.58	-34.65	2	2	1	16	359.275	5	↓ MOL2 SDF SMILES Flexibase

37213839

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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)	4.74	8.78	-42.98	2	2	1	20	336.714	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.74	7.43	-2.76	1	2	0	15	335.706	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.74	10.57	-127.09	3	2	2	21	337.722	5	↓ MOL2 SDF SMILES Flexibase

37213840

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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)	4.74	7.58	-47.67	2	2	1	20	336.714	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.74	6.67	-2.91	1	2	0	15	335.706	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.74	9.9	-123.33	3	2	2	21	337.722	5	↓ MOL2 SDF SMILES Flexibase

37213841

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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)	3.00	8.62	-119.24	3	3	2	30	282.403	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.00	7.73	-33.54	2	3	1	26	281.395	6	↓ MOL2 SDF SMILES Flexibase

37213842

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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)	3.00	7.95	-116.02	3	3	2	30	282.403	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.00	7.05	-35.37	2	3	1	26	281.395	6	↓ MOL2 SDF SMILES Flexibase

37213843

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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)	3.28	8.05	-34.91	2	2	1	20	247.406	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.28	8.83	-29.35	2	2	1	16	247.406	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.28	9.83	-113.54	3	2	2	21	248.414	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 15989
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 = 15989 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=15989&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": "15989"        

    });
</script>

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