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)	-0.54	1.19	-9.94	0	5	0	55	189.24	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.54	1.71	-35.6	1	5	1	56	190.248	2	↓ MOL2 SDF SMILES Flexibase

83859674

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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)	5.08	7.91	-6.86	0	5	0	72	342.66	3	↓ MOL2 SDF SMILES Flexibase

8100893

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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)	-0.19	3.22	-11	2	4	0	57	152.182	0	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.54	2.81	-31.19	2	4	1	56	153.19	0	↓ MOL2 SDF SMILES Flexibase

83859673

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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)	4.41	7.69	-7.21	1	1	0	20	278.804	5	↓ MOL2 SDF SMILES Flexibase

83859672

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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)	9.06	16.4	-4.46	0	2	0	18	512.326	15	↓ MOL2 SDF SMILES Flexibase

39207825

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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)	2.68	6.28	-9.21	1	2	0	29	182.226	0	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.68	6.72	-29.38	2	2	1	30	183.234	0	↓ MOL2 SDF SMILES Flexibase

5615360

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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)	DL
Ref Reference (pH 7)	2.59	6.48	-10.42	1	2	0	29	168.199	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.59	6.94	-35.1	2	2	1	30	169.207	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.59	6.91	-35.39	2	2	1	30	169.207	↓ MOL2 SDF SMILES Flexibase

83859670

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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)	2.90	6.51	-3.88	0	2	0	6	228.339	2	↓ MOL2 SDF SMILES Flexibase

83859668

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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)	1.20	4.25	-32.4	1	2	1	8	167.276	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.20	1.88	-2.6	0	2	0	6	166.268	1	↓ MOL2 SDF SMILES Flexibase

10342264

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33845297

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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)	-0.40	-1.7	-9.01	3	4	0	72	125.131	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	-0.40	-1.66	-8.89	3	4	0	72	125.131	1	↓ MOL2 SDF SMILES Flexibase

83859667

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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)	1.09	3.13	-31.61	3	3	1	46	188.291	3	↓ MOL2 SDF SMILES Flexibase

83859665

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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)	1.09	3.02	-32.39	3	3	1	46	188.291	3	↓ MOL2 SDF SMILES Flexibase

83859664

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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)	1.41	3.29	-33.02	3	3	1	46	188.291	4	↓ MOL2 SDF SMILES Flexibase

83859663

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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)	1.41	3.28	-32.99	3	3	1	46	188.291	4	↓ MOL2 SDF SMILES Flexibase

83859661

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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)	0.85	2.53	-32.11	3	3	1	46	174.264	3	↓ MOL2 SDF SMILES Flexibase

83859660

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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)	0.85	2.52	-32.12	3	3	1	46	174.264	3	↓ MOL2 SDF SMILES Flexibase

83859658

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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)	2.29	6.64	-4.8	0	2	0	26	180.247	2	↓ MOL2 SDF SMILES Flexibase

83859657

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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	1.9	-109.1	0	6	-2	98	243.24	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.15	1.74	-56.81	1	6	-1	96	244.248	4	↓ MOL2 SDF SMILES Flexibase

20981526

Analogs

39134315
39248924

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Popular Name: Quinoxalin-5-ol Quinoxalin-5-ol

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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)	1.47	2.04	-39.94	0	3	-1	49	145.141	0	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.47	1.19	-8.97	1	3	0	46	146.149	0	↓ MOL2 SDF SMILES Flexibase

12478436

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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)	1.37	1.79	-6.03	1	4	0	66	176.175	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.37	2.81	-38.31	0	4	-1	68	175.167	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.37	2.78	-43.97	0	4	-1	68	175.167	2	↓ MOL2 SDF SMILES Flexibase

83859654

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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)	2.75	6.99	-8.28	0	3	0	30	271.339	2	↓ MOL2 SDF SMILES Flexibase

20653599

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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

39140933

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39321249
37081764
37081765
22073394

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.89	1.72	-37.64	2	2	1	20	143.254	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.89	2.67	-29.44	2	2	1	16	143.254	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.89	4.05	-101.5	3	2	2	21	144.262	3	↓ MOL2 SDF SMILES Flexibase

39140931

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39321249
37081764
37081765
22073394

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.89	2.92	-33.26	2	2	1	20	143.254	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.89	3.37	-26.14	2	2	1	16	143.254	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.89	4.71	-104.99	3	2	2	21	144.262	3	↓ MOL2 SDF SMILES Flexibase

19369225

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31993089
31994362

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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)	-0.02	2.49	-106.56	4	2	2	32	130.235	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.02	2.17	-31.69	3	2	1	30	129.227	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.02	0.15	-42.15	3	2	1	31	129.227	1	↓ MOL2 SDF SMILES Flexibase

39953849

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38857479

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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)	0.35	0.67	-8.18	2	4	0	58	153.185	2	↓ MOL2 SDF SMILES Flexibase

164927

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38220178
39236940

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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	2.19	-9.48	1	3	0	46	124.143	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.62	2.66	-36.43	2	3	1	47	125.151	2	↓ MOL2 SDF SMILES Flexibase

83859652

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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)	2.67	7.57	-4.67	0	2	0	26	194.274	3	↓ MOL2 SDF SMILES Flexibase

3851823

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5919814

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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)	0.99	3.13	-8.28	1	4	0	55	154.169	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.99	3.13	-5.36	1	4	0	55	154.169	3	↓ MOL2 SDF SMILES Flexibase

22009318

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34433310
36746365
36780559
37079781
37080876

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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)	1.50	5.06	-85.02	1	7	0	91	328.39	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.50	2.65	-60.59	0	7	-1	90	327.382	5	↓ MOL2 SDF SMILES Flexibase

83859650

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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)	1.91	4.91	-81.34	2	7	0	103	342.417	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.91	3.83	-58.64	1	7	-1	99	341.409	5	↓ MOL2 SDF SMILES Flexibase

83859649

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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)	1.91	4.92	-82.32	2	7	0	103	342.417	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.91	3.83	-58.01	1	7	-1	99	341.409	5	↓ MOL2 SDF SMILES Flexibase

34433310

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22009318

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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)	1.91	4.98	-81.17	2	7	0	103	342.417	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.91	3.79	-58.13	1	7	-1	99	341.409	5	↓ MOL2 SDF SMILES Flexibase

38857479

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39953849

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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)	-0.03	-0.2	-9.32	2	4	0	58	139.158	1	↓ MOL2 SDF SMILES Flexibase

83859647

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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)	3.01	5.25	-2.1	1	1	0	20	208.345	2	↓ MOL2 SDF SMILES Flexibase

83859645

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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)	2.55	7.3	-12.28	0	4	0	63	205.213	1	↓ MOL2 SDF SMILES Flexibase

83859644

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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)	2.28	4.35	-3.4	1	1	0	20	162.232	0	↓ MOL2 SDF SMILES Flexibase

38350291

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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)	2.28	4.35	-3.41	1	1	0	20	162.232	0	↓ MOL2 SDF SMILES Flexibase

83859643

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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)	2.55	4.72	-7.24	1	3	0	39	236.311	4	↓ MOL2 SDF SMILES Flexibase

83859641

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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)	2.55	4.76	-7.24	1	3	0	39	236.311	4	↓ MOL2 SDF SMILES Flexibase

83859639

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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)	4.19	6.9	-7.63	0	5	0	72	274.663	2	↓ MOL2 SDF SMILES Flexibase

83859638

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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	6.96	-6.59	0	5	0	72	292.653	2	↓ MOL2 SDF SMILES Flexibase

83859637

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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	3.73	-40.64	3	4	1	55	231.36	7	↓ MOL2 SDF SMILES Flexibase

83859636

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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	8.03	-11.89	0	5	0	57	305.353	3	↓ MOL2 SDF SMILES Flexibase

83859634

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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)	2.24	5.17	-6.24	0	4	0	33	252.358	3	↓ MOL2 SDF SMILES Flexibase

83859633

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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)	2.53	6.73	-59.25	0	9	-1	116	413.472	7	↓ MOL2 SDF SMILES Flexibase

83859632

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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)	4.95	8.32	-8.11	0	5	0	72	353.559	2	↓ MOL2 SDF SMILES Flexibase

83859630

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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	5.38	-11.73	1	5	0	75	295.039	2	↓ MOL2 SDF SMILES Flexibase

18102838

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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)	DL
Ref Reference (pH 7)	-0.37	0.57	-18.64	3	5	0	84	150.141	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.26	-0.66	-48.61	3	5	-1	91	149.133	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.20	0.57	-12.36	4	5	0	88	150.141	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

page.format = targets
page.num = 1
catalog.name = kaironkem
filter.purchasability = purchasable

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  WHERE c.free = 1 AND c.short_name LIKE 'kaironkem' AND ci.sub_id_fk IN (SELECT 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  WHERE c.free = 1 AND c.purchasable IN (1,2,4,5)   )    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?catalog.name=kaironkem&filter.purchasability=purchasable

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', {
        "catalog.name": "kaironkem"        

    });
</script>

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