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ZINC Item

Suppliers, Protomers, & Similar Substances

33816983

Analogs

36778418
38032277
42652644
45151142
48481841

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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)	1.93	5.52	-39.65	2	4	0	66	242.278	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.93	4	-12.72	2	4	0	62	242.278	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.93	5.03	-50.06	1	4	-1	65	241.27	3	↓ MOL2 SDF SMILES Flexibase

33816984

Analogs

12979421
3603088

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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)	2.16	5.37	-39.59	2	4	0	66	262.696	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.16	4.01	-5.98	2	4	0	62	262.696	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.16	4.88	-47.71	1	4	-1	65	261.688	3	↓ MOL2 SDF SMILES Flexibase

33816985

Analogs

36778408
40159652
48481855
48486678
53158921

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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)	2.13	5.36	-39.83	2	4	0	66	262.696	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.13	3.84	-12.54	2	4	0	62	262.696	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.13	4.87	-48.87	1	4	-1	65	261.688	3	↓ MOL2 SDF SMILES Flexibase

33816987

Analogs

42200035
44490479
44490728
49448615

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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)	2.29	5.48	-39.54	2	4	0	66	307.147	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.29	4.12	-5.94	2	4	0	62	307.147	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.29	4.98	-47.58	1	4	-1	65	306.139	3	↓ MOL2 SDF SMILES Flexibase

33816988

Analogs

53158921

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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	4.92	-40.17	2	4	0	66	246.241	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.64	3.56	-6.52	2	4	0	62	246.241	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.64	4.43	-47.89	1	4	-1	65	245.233	3	↓ MOL2 SDF SMILES Flexibase

33816989

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)	2.37	5.93	-38.21	2	4	0	66	296.248	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.37	5.47	-48.34	1	4	-1	65	295.24	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.37	4.47	-9.82	2	4	0	62	296.248	4	↓ MOL2 SDF SMILES Flexibase

33817001

Analogs

26662334
54767

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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)	1.93	5.53	-52.75	1	3	-1	42	243.311	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.93	5	-8.39	1	3	0	42	244.319	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.93	5.99	-47	2	3	0	43	244.319	3	↓ MOL2 SDF SMILES Flexibase

33817002

Analogs

45151142
26662334

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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)	2.38	6.2	-52.71	1	3	-1	42	257.338	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.38	5.67	-8.37	1	3	0	42	258.346	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.38	6.67	-46.86	2	3	0	43	258.346	3	↓ MOL2 SDF SMILES Flexibase

33817003

Analogs

26662334

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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)	2.60	6.05	-50.36	1	3	-1	42	277.756	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.60	6.51	-46.69	2	3	0	43	278.764	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.60	5.52	-8.06	1	3	0	42	278.764	3	↓ MOL2 SDF SMILES Flexibase

33817004

Analogs

40159652
8034657

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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)	2.58	6.04	-51.48	1	3	-1	42	277.756	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.58	6.5	-46.97	2	3	0	43	278.764	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.58	5.51	-8.39	1	3	0	42	278.764	3	↓ MOL2 SDF SMILES Flexibase

33817006

Analogs

26662334

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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)	2.74	6.15	-50.2	1	3	-1	42	322.207	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.74	5.62	-8	1	3	0	42	323.215	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.74	6.62	-46.59	2	3	0	43	323.215	3	↓ MOL2 SDF SMILES Flexibase

33817007

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)	2.09	5.6	-50.53	1	3	-1	42	261.301	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.09	5.06	-8.51	1	3	0	42	262.309	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.09	6.06	-47.22	2	3	0	43	262.309	3	↓ MOL2 SDF SMILES Flexibase

33817008

Analogs

48737274
49403174
26662334

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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	6.24	-50.62	1	6	-1	88	288.308	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.88	5.71	-11.48	1	6	0	88	289.316	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.88	6.71	-50.33	2	6	0	89	289.316	4	↓ MOL2 SDF SMILES Flexibase

33817009

Analogs

49412917
31388761

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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)	1.86	6.24	-54.32	1	6	-1	88	288.308	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.86	5.71	-12.78	1	6	0	88	289.316	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.86	6.71	-51.55	2	6	0	89	289.316	4	↓ MOL2 SDF SMILES Flexibase

35366579

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)	-0.59	2.96	-17.93	4	6	0	102	284.319	5	↓ MOL2 SDF SMILES Flexibase

35366715

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)	-0.61	2.95	-17.85	4	6	0	102	284.319	5	↓ MOL2 SDF SMILES Flexibase

35366851

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)	-0.23	3.3	-13.96	4	6	0	102	284.319	5	↓ MOL2 SDF SMILES Flexibase

52878377

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)	1.35	6.41	-96.57	2	6	-1	106	285.279	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.35	5.94	-134.62	1	6	-2	105	284.271	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.35	4.94	-63.94	2	6	-1	102	285.279	4	↓ MOL2 SDF SMILES Flexibase

52878380

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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)	1.35	6.41	-96.56	2	6	-1	106	285.279	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.35	5.94	-134.66	1	6	-2	105	284.271	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.35	4.94	-61.83	2	6	-1	102	285.279	4	↓ MOL2 SDF SMILES Flexibase

52878430

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)	1.24	6.83	-61.09	1	5	-1	82	269.28	4	↓ MOL2 SDF SMILES Flexibase

52878432

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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)	1.24	6.83	-61.1	1	5	-1	82	269.28	4	↓ MOL2 SDF SMILES Flexibase

52878596

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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)	1.29	7.43	-61.26	1	5	-1	82	283.307	4	↓ MOL2 SDF SMILES Flexibase

52878599

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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)	1.29	7.43	-61.24	1	5	-1	82	283.307	4	↓ MOL2 SDF SMILES Flexibase

52879081

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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	7.32	-58.31	1	5	-1	82	303.725	4	↓ MOL2 SDF SMILES Flexibase

52879083

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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	7.32	-58.28	1	5	-1	82	303.725	4	↓ MOL2 SDF SMILES Flexibase

52879093

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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	7.25	-57.84	1	5	-1	82	303.725	4	↓ MOL2 SDF SMILES Flexibase

52879095

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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	7.25	-57.82	1	5	-1	82	303.725	4	↓ MOL2 SDF SMILES Flexibase

52879097

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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	7.35	-60.28	1	5	-1	82	283.307	4	↓ MOL2 SDF SMILES Flexibase

52879099

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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	7.42	-60.28	1	5	-1	82	283.307	4	↓ MOL2 SDF SMILES Flexibase

52898635

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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)	1.13	4.4	-51.33	4	4	1	70	270.356	5	↓ MOL2 SDF SMILES Flexibase

52898680

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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)	0.46	3.75	-87.86	5	5	1	94	272.328	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.46	3.29	-88.18	4	5	0	93	271.32	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.46	2.29	-54.29	5	5	1	90	272.328	5	↓ MOL2 SDF SMILES Flexibase

52898879

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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)	0.34	3.74	-52.38	4	4	1	70	256.329	5	↓ MOL2 SDF SMILES Flexibase

52899067

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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)	0.40	4.33	-52.2	4	4	1	70	270.356	5	↓ MOL2 SDF SMILES Flexibase

52925671

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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)	0.41	2.78	-8.56	3	4	0	68	227.267	3	↓ MOL2 SDF SMILES Flexibase

52925750

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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)	0.46	3.38	-8.49	3	4	0	68	241.294	3	↓ MOL2 SDF SMILES Flexibase

52925860

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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	3.45	-7.88	3	4	0	68	241.294	3	↓ MOL2 SDF SMILES Flexibase

52943151

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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)	1.49	4.9	-41.13	3	7	1	101	287.299	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.49	4.43	-12.32	2	7	0	100	286.291	5	↓ MOL2 SDF SMILES Flexibase

52943153

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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)	1.12	4.36	-12.36	3	7	0	114	272.264	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.12	4.85	-40.81	4	7	1	115	273.272	4	↓ MOL2 SDF SMILES Flexibase

52943154

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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)	1.49	5.27	-12.21	2	7	0	100	286.291	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.49	5.76	-38.77	3	7	1	101	287.299	5	↓ MOL2 SDF SMILES Flexibase

52943155

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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)	2.13	4.88	-12.95	3	7	0	114	306.709	4	↓ MOL2 SDF SMILES Flexibase

52943158

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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	3.98	-42.04	4	7	1	115	273.272	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.71	3.51	-12.55	3	7	0	114	272.264	4	↓ MOL2 SDF SMILES Flexibase

52943163

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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)	0.88	3.3	-12.47	4	8	0	126	287.279	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.88	3.77	-41.37	5	8	1	127	288.287	5	↓ MOL2 SDF SMILES Flexibase

52943168

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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)	0.88	4.27	-12.92	4	8	0	126	287.279	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.88	4.65	-39.69	5	8	1	127	288.287	5	↓ MOL2 SDF SMILES Flexibase

11815454

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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)	0.62	-1.43	-20.15	2	8	0	107	357.366	8	↓ MOL2 SDF SMILES Flexibase

36756619

Analogs

40128598
40129806
33170980

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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)	1.68	5.98	-46.34	1	5	-1	82	289.698	4	↓ MOL2 SDF SMILES Flexibase

36756654

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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	6.31	-47.75	1	5	-1	82	269.28	4	↓ MOL2 SDF SMILES Flexibase

36756655

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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	6.31	-47.74	1	5	-1	82	269.28	4	↓ MOL2 SDF SMILES Flexibase

36756700

Analogs

33170980

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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)	1.00	5.46	-47.3	1	5	-1	82	255.253	4	↓ MOL2 SDF SMILES Flexibase

36756715

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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)	1.01	4.8	-49.82	1	6	-1	91	285.279	5	↓ MOL2 SDF SMILES Flexibase

36756735

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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)	1.63	5.88	-48.53	1	5	-1	82	289.698	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 13711
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 = 13711 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=13711&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": "13711"        

    });
</script>

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