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ZINC Item

Suppliers, Protomers, & Similar Substances

44240309

Analogs

58197932

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Popular Name: isopropyl isopropyl

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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)	0.95	2.16	-7.91	1	5	0	62	200.238	2	↓ MOL2 SDF SMILES Flexibase

44243278

Analogs

19474467

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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)	1.16	0.27	-10.06	1	6	0	83	334.195	2	↓ MOL2 SDF SMILES Flexibase

34560637

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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)	1.40	2.53	-7.16	1	5	0	62	214.265	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.59	2.91	-6.28	0	5	0	59	214.265	3	↓ MOL2 SDF SMILES Flexibase

52815812

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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	2.17	-9.48	1	5	0	62	192.222	1	↓ MOL2 SDF SMILES Flexibase

20123685

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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)	2.27	4.34	-11.68	2	5	0	45	309.483	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.27	6.15	-54.78	3	5	1	46	310.491	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.23	4.62	-9.99	2	5	0	43	309.483	6	↓ MOL2 SDF SMILES Flexibase

52943662

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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)	1.91	3.7	-12.45	1	5	0	62	262.309	2	↓ MOL2 SDF SMILES Flexibase

52944773

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)	2.14	4.94	-12.75	1	4	0	53	266.728	2	↓ MOL2 SDF SMILES Flexibase

52945908

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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	5.91	-10.33	1	4	0	53	260.337	3	↓ MOL2 SDF SMILES Flexibase

53300137

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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)	2.96	6.7	-40.44	2	3	1	37	247.362	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.96	4.5	-4.88	1	3	0	36	246.354	2	↓ MOL2 SDF SMILES Flexibase

19431699

Analogs

42453805
42458791
42458793
43419025

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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)	1.83	4.08	-10.53	1	4	0	53	315.142	1	↓ MOL2 SDF SMILES Flexibase

19431819

Analogs

42453834

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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	2.5	-10.87	1	5	0	66	219.244	1	↓ MOL2 SDF SMILES Flexibase

19432533

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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)	0.75	2.56	-8.41	0	4	0	50	182.223	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.56	2.18	-10.34	1	4	0	53	182.223	1	↓ MOL2 SDF SMILES Flexibase

53341597

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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	4.03	-43.12	3	5	1	66	268.381	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	1.89	-9.12	2	5	0	65	267.373	3	↓ MOL2 SDF SMILES Flexibase

19432840

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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	4.1	-16.39	1	7	0	99	263.253	2	↓ MOL2 SDF SMILES Flexibase

19433028

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)	2.72	6.59	-45.97	2	3	1	37	231.319	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.72	4.26	-7.39	1	3	0	36	230.311	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.72	7.64	-64.93	1	3	0	40	230.311	3	↓ MOL2 SDF SMILES Flexibase

19433087

Analogs

42454029

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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)	1.95	1.99	-11.28	1	5	0	70	288.756	2	↓ MOL2 SDF SMILES Flexibase

19433100

Analogs

42453793

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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)	0.28	3.02	-11.22	1	5	0	66	233.271	1	↓ MOL2 SDF SMILES Flexibase

19433181

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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)	-0.57	1.15	-64.94	3	6	1	90	225.272	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.57	2.2	-90.94	2	6	0	93	224.264	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.57	-1.17	-22.58	2	6	0	89	224.264	4	↓ MOL2 SDF SMILES Flexibase

19433326

Analogs

42453820
42458851
42458853
43419051

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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	3.1	-8.28	1	4	0	53	303.181	1	↓ MOL2 SDF SMILES Flexibase

19433357

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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	4.6	-51.5	3	5	1	66	262.333	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	2.41	-15.25	2	5	0	65	261.325	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	5.65	-72.2	2	5	0	69	261.325	3	↓ MOL2 SDF SMILES Flexibase

19433539

Analogs

42453811

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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)	1.95	4.41	-11.1	1	4	0	53	264.35	1	↓ MOL2 SDF SMILES Flexibase

19434839

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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)	2.73	5.1	-49.36	2	4	1	46	289.277	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.73	6.14	-67.08	1	4	0	49	288.269	4	↓ MOL2 SDF SMILES Flexibase

19435026

Analogs

42454002
43419315

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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)	1.39	1.39	-12.88	1	5	0	70	272.301	2	↓ MOL2 SDF SMILES Flexibase

19435052

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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)	1.65	4.51	-15.13	1	4	0	53	250.273	2	↓ MOL2 SDF SMILES Flexibase

19435106

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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)	0.84	2.56	-47.38	3	5	1	66	226.3	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.84	3.61	-68.96	2	5	0	69	225.292	4	↓ MOL2 SDF SMILES Flexibase

19435211

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)	0.66	3.81	-12.13	1	5	0	77	243.266	1	↓ MOL2 SDF SMILES Flexibase

19435524

Analogs

42453909
42459167
42459169

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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)	1.02	1.13	-13.85	2	6	0	82	264.281	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.02	1.89	-58.63	1	6	-1	85	263.273	2	↓ MOL2 SDF SMILES Flexibase

19435574

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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)	1.65	3.89	-49.51	3	5	1	66	266.296	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	1.71	-13.18	2	5	0	65	265.288	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	4.94	-70.01	2	5	0	69	265.288	3	↓ MOL2 SDF SMILES Flexibase

19436113

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)	1.15	2.36	-39.75	2	4	1	40	214.333	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.15	0.07	-5.52	1	4	0	39	213.325	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.15	4.65	-117.96	3	4	2	41	215.341	5	↓ MOL2 SDF SMILES Flexibase

19436167

Analogs

42175132
42175135

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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)	2.62	5.06	-9.49	1	4	0	53	276.38	1	↓ MOL2 SDF SMILES Flexibase

19436269

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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)	2.19	4.43	-11.3	1	4	0	53	287.146	1	↓ MOL2 SDF SMILES Flexibase

19436393

Analogs

42453914
42459187
42459189

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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)	2.07	1.59	-8.93	2	5	0	73	268.7	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.07	2.2	-47.76	1	5	-1	76	267.692	1	↓ MOL2 SDF SMILES Flexibase

19436500

Analogs

42453769

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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)	2.06	4.57	-11.67	1	5	0	62	276.336	4	↓ MOL2 SDF SMILES Flexibase

19436572

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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)	3.50	6.55	-10.39	1	4	0	53	280.412	4	↓ MOL2 SDF SMILES Flexibase

19436690

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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	5.39	-39.28	2	3	1	37	223.271	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	6.44	-56.94	1	3	0	40	222.263	2	↓ MOL2 SDF SMILES Flexibase

19436710

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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)	-0.33	0.84	-13.2	1	5	0	62	186.211	2	↓ MOL2 SDF SMILES Flexibase

19437048

Analogs

42453876
42453877
42459063
42459065
42459067

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.83	3.68	-13.82	1	6	0	71	276.292	1	↓ MOL2 SDF SMILES Flexibase

19437050

Analogs

42453876
42453877
42459063
42459065
42459067

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.83	3.64	-13.84	1	6	0	71	276.292	1	↓ MOL2 SDF SMILES Flexibase

19437536

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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)	1.26	4.62	-16.21	1	7	0	99	277.28	2	↓ MOL2 SDF SMILES Flexibase

19437610

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.41	4.36	-11.53	1	4	0	49	241.294	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.41	4.6	-32.29	2	4	1	50	242.302	1	↓ MOL2 SDF SMILES Flexibase

19438235

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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)	1.21	2.14	-15.39	1	8	0	116	299.308	3	↓ MOL2 SDF SMILES Flexibase

19438341

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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)	1.42	1.09	-10.97	2	5	0	73	234.255	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	1.7	-54.82	1	5	-1	76	233.247	1	↓ MOL2 SDF SMILES Flexibase

19438736

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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	6.94	-45.47	2	3	1	37	233.335	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.69	7.99	-64.96	1	3	0	40	232.327	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.69	4.68	-7.09	1	3	0	36	232.327	4	↓ MOL2 SDF SMILES Flexibase

19438866

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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)	2.19	4.29	-52.5	3	5	1	66	282.751	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.19	2.1	-14.18	2	5	0	65	281.743	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.19	5.34	-72.8	2	5	0	69	281.743	3	↓ MOL2 SDF SMILES Flexibase

19439238

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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	4.75	-10.48	1	4	0	53	246.31	1	↓ MOL2 SDF SMILES Flexibase

19439421

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42453770
42458651
42458653

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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)	2.04	3.17	-13.44	1	5	0	62	284.262	3	↓ MOL2 SDF SMILES Flexibase

19439620

Analogs

42453900

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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)	1.83	4.13	-12.89	1	4	0	53	315.142	1	↓ MOL2 SDF SMILES Flexibase

19439698

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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)	1.33	4.09	-10.86	1	4	0	53	232.283	1	↓ MOL2 SDF SMILES Flexibase

19439770

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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)	0.12	3.29	-45.21	2	5	1	57	226.3	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.12	4.33	-66.38	1	5	0	60	225.292	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.12	1.11	-13.04	1	5	0	56	225.292	2	↓ MOL2 SDF SMILES Flexibase

19440009

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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)	0.45	0.58	-14.37	2	5	0	73	234.255	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.45	1.37	-45.52	1	5	-1	76	233.247	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 4650
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 = 4650 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4650&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": "4650"        

    });
</script>

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