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ZINC Item

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5561824

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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	2.03	-16.69	3	8	0	108	338.751	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	-1.00	1.85	-20.41	3	8	0	108	338.751	5	↓ MOL2 SDF SMILES Flexibase

47387741

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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)	3.42	6	-17.32	1	5	0	66	346.33	6	↓ MOL2 SDF SMILES Flexibase

20129844

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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)	1.73	6.6	-51.33	2	5	1	63	291.371	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.73	5.4	-11.33	1	5	0	59	290.363	6	↓ MOL2 SDF SMILES Flexibase

20130608

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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)	2.50	7.56	-57.17	2	5	1	63	305.398	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	6.28	-9.21	1	5	0	59	304.39	8	↓ MOL2 SDF SMILES Flexibase

17995652

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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)	1.31	6.78	-34.91	2	5	1	63	306.411	6	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.31	6.78	-34.63	2	5	1	63	306.411	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.31	6.49	-11.85	1	5	0	62	305.403	6	↓ MOL2 SDF SMILES Flexibase

19441499

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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)	1.06	5.85	-12.41	0	3	0	37	272.073	1	↓ MOL2 SDF SMILES Flexibase

19990054

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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)	1.92	6.95	-57.01	2	4	1	54	281.763	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	5.83	-11.29	1	4	0	49	280.755	4	↓ MOL2 SDF SMILES Flexibase

19990163

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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)	2.76	8.37	-54.24	2	4	1	54	289.399	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.76	7.11	-11.91	1	4	0	49	288.391	5	↓ MOL2 SDF SMILES Flexibase

19990167

Analogs

4831787

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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)	2.32	10.08	-47.5	1	4	1	42	289.399	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.32	7.9	-9.67	0	4	0	41	288.391	4	↓ MOL2 SDF SMILES Flexibase

19990171

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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)	2.63	9.39	-46.22	1	4	1	42	289.399	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.63	7.2	-8.82	0	4	0	41	288.391	5	↓ MOL2 SDF SMILES Flexibase

19999471

Analogs

4574979

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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)	-0.72	5.86	-52.06	2	6	0	94	276.292	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.72	4.58	-51.03	1	6	-1	90	275.284	4	↓ MOL2 SDF SMILES Flexibase

12002487

Analogs

440468

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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)	-0.10	-3.87	-16.78	1	6	0	84	296.348	4	↓ MOL2 SDF SMILES Flexibase

12002616

Analogs

12200462

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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)	0.09	-3.6	-19.77	1	7	0	93	326.374	6	↓ MOL2 SDF SMILES Flexibase

12002621

Analogs

12201001

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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	-3.27	-19.97	1	7	0	93	326.374	5	↓ MOL2 SDF SMILES Flexibase

12002628

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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)	-0.14	-3.24	-19.79	1	7	0	93	324.358	6	↓ MOL2 SDF SMILES Flexibase

36157645

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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	5.82	-16.17	0	4	0	61	218.187	1	↓ MOL2 SDF SMILES Flexibase

36157669

Analogs

36157672

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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	7.89	-14.76	0	4	0	61	274.295	2	↓ MOL2 SDF SMILES Flexibase

36157672

Analogs

36157669

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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	7.88	-14.36	0	4	0	61	274.295	2	↓ MOL2 SDF SMILES Flexibase

36157674

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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)	2.00	7.94	-14.55	0	4	0	61	274.295	3	↓ MOL2 SDF SMILES Flexibase

36158689

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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)	1.43	5.71	-40.19	3	4	1	65	279.335	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.43	5.23	-10.45	2	4	0	63	278.327	4	↓ MOL2 SDF SMILES Flexibase

36158695

Analogs

36158697

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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)	1.34	5.68	-40	3	4	1	65	279.335	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.34	5.19	-10.28	2	4	0	63	278.327	3	↓ MOL2 SDF SMILES Flexibase

36158697

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36158695

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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)	1.34	5.66	-40.37	3	4	1	65	279.335	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.34	5.18	-10.55	2	4	0	63	278.327	3	↓ MOL2 SDF SMILES Flexibase

36158703

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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	3.59	-41.35	3	4	1	65	223.227	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.59	3.12	-12.38	2	4	0	63	222.219	2	↓ MOL2 SDF SMILES Flexibase

36159369

Analogs

36159371

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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	6.5	-14.94	2	4	0	63	308.378	3	↓ MOL2 SDF SMILES Flexibase

36159371

Analogs

36159369

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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	6.5	-14.82	2	4	0	63	308.378	3	↓ MOL2 SDF SMILES Flexibase

36159377

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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)	2.05	6.42	-15.43	2	4	0	63	308.378	4	↓ MOL2 SDF SMILES Flexibase

36159382

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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)	0.03	4.66	-16.32	2	4	0	63	252.27	2	↓ MOL2 SDF SMILES Flexibase

12403038

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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	6.24	-10.39	0	3	0	37	203.241	1	↓ MOL2 SDF SMILES Flexibase

36881000

Analogs

48430305
48430307
104860
11566293
13400525

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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)	0.04	5.92	-50.72	3	4	1	65	275.372	4	↓ MOL2 SDF SMILES Flexibase

36881001

Analogs

48430305
48430307
104860
11566293
13400525

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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)	0.04	5.92	-50.81	3	4	1	65	275.372	4	↓ MOL2 SDF SMILES Flexibase

36881004

Analogs

13400525
4377581

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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)	-0.05	5.9	-50.55	3	4	1	65	275.372	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.05	5.6	-9.79	2	4	0	63	274.364	3	↓ MOL2 SDF SMILES Flexibase

36881005

Analogs

13400525
4377581

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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)	-0.05	5.88	-50.76	3	4	1	65	275.372	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.05	5.58	-10.34	2	4	0	63	274.364	3	↓ MOL2 SDF SMILES Flexibase

36881006

Analogs

13400525
4377581

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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)	-0.05	5.9	-50.36	3	4	1	65	275.372	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.05	5.58	-10.31	2	4	0	63	274.364	3	↓ MOL2 SDF SMILES Flexibase

36881007

Analogs

13400525
4377581

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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)	-0.05	5.88	-50.54	3	4	1	65	275.372	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.05	5.55	-10.89	2	4	0	63	274.364	3	↓ MOL2 SDF SMILES Flexibase

36881010

Analogs

4484356
31535

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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)	-1.98	3.83	-52.26	3	4	1	65	219.264	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.98	3.51	-12.53	2	4	0	63	218.256	2	↓ MOL2 SDF SMILES Flexibase

36881011

Analogs

4484356
31535

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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)	-1.98	3.83	-52.35	3	4	1	65	219.264	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.98	3.53	-11.99	2	4	0	63	218.256	2	↓ MOL2 SDF SMILES Flexibase

36881024

Analogs

44293773
44293777
44333998
44334002

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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	5.92	-50.14	3	4	1	65	275.372	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.02	5.62	-9.93	2	4	0	63	274.364	4	↓ MOL2 SDF SMILES Flexibase

36881025

Analogs

44293773
44293777
44333998
44334002

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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	5.92	-50.24	3	4	1	65	275.372	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.02	5.58	-10.99	2	4	0	63	274.364	4	↓ MOL2 SDF SMILES Flexibase

36881028

Analogs

12410131

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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)	-0.07	5.9	-49.46	3	4	1	65	275.372	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.07	5.6	-9.56	2	4	0	63	274.364	3	↓ MOL2 SDF SMILES Flexibase

36881029

Analogs

12410131

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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)	-0.07	5.88	-49.81	3	4	1	65	275.372	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.07	5.58	-10.14	2	4	0	63	274.364	3	↓ MOL2 SDF SMILES Flexibase

36881030

Analogs

12410131

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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)	-0.07	5.9	-49.88	3	4	1	65	275.372	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.07	5.58	-10.54	2	4	0	63	274.364	3	↓ MOL2 SDF SMILES Flexibase

36881031

Analogs

12410131

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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)	-0.07	5.87	-50.28	3	4	1	65	275.372	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.07	5.55	-11.1	2	4	0	63	274.364	3	↓ MOL2 SDF SMILES Flexibase

36881034

Analogs

49227231
49227235
49227238
49227242
49252962

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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)	-2.00	3.83	-51.81	3	4	1	65	219.264	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.00	3.51	-12.82	2	4	0	63	218.256	2	↓ MOL2 SDF SMILES Flexibase

36881035

Analogs

49227231
49227235
49227238
49227242
49252962

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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)	-2.00	3.83	-51.43	3	4	1	65	219.264	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.00	3.53	-11.88	2	4	0	63	218.256	2	↓ MOL2 SDF SMILES Flexibase

36881048

Analogs

44344906
44344910
101832
4845902

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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)	0.00	6.18	-47.58	3	4	1	65	275.372	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.00	5.91	-10.05	2	4	0	63	274.364	4	↓ MOL2 SDF SMILES Flexibase

36881049

Analogs

44344906
44344910
101832
4845902

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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)	0.00	6.1	-48.05	3	4	1	65	275.372	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.00	5.77	-10.86	2	4	0	63	274.364	4	↓ MOL2 SDF SMILES Flexibase

36881052

Analogs

4845902

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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)	-0.09	6.14	-47.92	3	4	1	65	275.372	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.09	5.88	-9.83	2	4	0	63	274.364	3	↓ MOL2 SDF SMILES Flexibase

36881053

Analogs

4845902

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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)	-0.09	6.04	-47.55	3	4	1	65	275.372	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.09	5.75	-10.4	2	4	0	63	274.364	3	↓ MOL2 SDF SMILES Flexibase

36881054

Analogs

4845902

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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)	-0.09	6.07	-48.01	3	4	1	65	275.372	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.09	5.74	-10.75	2	4	0	63	274.364	3	↓ MOL2 SDF SMILES Flexibase

36881055

Analogs

4845902

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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)	-0.09	6.06	-47.85	3	4	1	65	275.372	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.09	5.72	-11.44	2	4	0	63	274.364	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 1561
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 = 1561 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=1561&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": "1561"        

    });
</script>

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