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ZINC Item

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52880954

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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)	1.51	3.19	-8.18	3	4	0	68	244.294	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.51	3.44	-50.33	4	4	1	70	245.302	4	↓ MOL2 SDF SMILES Flexibase

52880955

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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)	1.51	3.13	-7.58	3	4	0	68	244.294	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.51	3.44	-49.68	4	4	1	70	245.302	4	↓ MOL2 SDF SMILES Flexibase

52881533

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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	5.93	-8.96	2	4	0	59	272.348	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	6.09	-50.6	3	4	1	61	273.356	4	↓ MOL2 SDF SMILES Flexibase

52881534

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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	6.29	-8.95	2	4	0	59	272.348	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	5.97	-43.77	3	4	1	61	273.356	4	↓ MOL2 SDF SMILES Flexibase

52881565

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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)	1.76	5.01	-8.85	2	4	0	59	258.321	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.76	5.22	-45.42	3	4	1	61	259.329	4	↓ MOL2 SDF SMILES Flexibase

52881566

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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)	1.76	5.03	-11.55	2	4	0	59	258.321	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.76	5.38	-53.21	3	4	1	61	259.329	4	↓ MOL2 SDF SMILES Flexibase

52881587

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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	4	-7.62	3	4	0	68	258.321	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.07	4.24	-49.02	4	4	1	70	259.329	4	↓ MOL2 SDF SMILES Flexibase

52881588

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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	4.01	-7.63	3	4	0	68	258.321	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.07	4.24	-49.71	4	4	1	70	259.329	4	↓ MOL2 SDF SMILES Flexibase

52881589

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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	3.94	-7.13	3	4	0	68	258.321	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.07	4.24	-49.66	4	4	1	70	259.329	4	↓ MOL2 SDF SMILES Flexibase

52881590

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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	3.94	-7.03	3	4	0	68	258.321	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.07	4.24	-48.9	4	4	1	70	259.329	4	↓ MOL2 SDF SMILES Flexibase

52881847

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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	4.76	-7.15	3	4	0	68	272.348	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.29	5.07	-49.24	4	4	1	70	273.356	4	↓ MOL2 SDF SMILES Flexibase

52881848

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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	4.76	-7.04	3	4	0	68	272.348	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.29	5.07	-48.52	4	4	1	70	273.356	4	↓ MOL2 SDF SMILES Flexibase

52881849

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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	4.83	-7.48	3	4	0	68	272.348	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.29	5.07	-48.47	4	4	1	70	273.356	4	↓ MOL2 SDF SMILES Flexibase

52881850

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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	4.83	-7.5	3	4	0	68	272.348	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.29	5.07	-49.23	4	4	1	70	273.356	4	↓ MOL2 SDF SMILES Flexibase

52882185

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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	6.26	-8.3	2	4	0	59	272.348	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.13	6.49	-47.51	3	4	1	61	273.356	5	↓ MOL2 SDF SMILES Flexibase

52882186

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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	6.78	-8.6	2	4	0	59	272.348	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.13	6.36	-48.11	3	4	1	61	273.356	5	↓ MOL2 SDF SMILES Flexibase

52882261

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.69	6.2	-11.45	2	4	0	59	337.217	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.69	5.95	-46.52	3	4	1	61	338.225	4	↓ MOL2 SDF SMILES Flexibase

52882262

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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	5.9	-11.92	2	4	0	59	337.217	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.69	6.12	-55.37	3	4	1	61	338.225	4	↓ MOL2 SDF SMILES Flexibase

52922474

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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	6.24	-11.01	2	4	0	59	258.321	4	↓ MOL2 SDF SMILES Flexibase

52922476

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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)	1.18	5.42	-10.96	2	4	0	59	244.294	4	↓ MOL2 SDF SMILES Flexibase

52922498

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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	4.1	-9.3	3	4	0	68	244.294	4	↓ MOL2 SDF SMILES Flexibase

52922500

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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	4.1	-9.31	3	4	0	68	244.294	4	↓ MOL2 SDF SMILES Flexibase

52923086

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.55	6.33	-10.34	2	4	0	59	258.321	5	↓ MOL2 SDF SMILES Flexibase

52923168

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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	7.63	-10.38	2	4	0	59	286.375	5	↓ MOL2 SDF SMILES Flexibase

52923198

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.11	6.15	-9.11	2	4	0	59	323.19	4	↓ MOL2 SDF SMILES Flexibase

52923243

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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)	0.63	6.83	-17.84	2	5	0	83	283.331	6	↓ MOL2 SDF SMILES Flexibase

52923341

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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)	1.71	4.92	-9.17	3	4	0	68	258.321	4	↓ MOL2 SDF SMILES Flexibase

52923342

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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)	1.71	4.92	-9.16	3	4	0	68	258.321	4	↓ MOL2 SDF SMILES Flexibase

52944290

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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	7.4	-50.31	1	5	-1	82	306.725	5	↓ MOL2 SDF SMILES Flexibase

20238652

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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	5.59	-10.58	1	4	0	51	245.278	5	↓ MOL2 SDF SMILES Flexibase

20238655

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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	5.57	-9.96	1	4	0	51	245.278	5	↓ MOL2 SDF SMILES Flexibase

12027228

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12027231

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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)	3.98	8.66	-8.14	1	3	0	42	285.387	6	↓ MOL2 SDF SMILES Flexibase

12027231

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12027228

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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)	3.98	8.66	-8.31	1	3	0	42	285.387	6	↓ MOL2 SDF SMILES Flexibase

36539767

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36539768

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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	7.97	-11.28	1	5	0	63	328.412	6	↓ MOL2 SDF SMILES Flexibase

36539768

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36539767

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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)	2.60	7.96	-11.12	1	5	0	63	328.412	6	↓ MOL2 SDF SMILES Flexibase

36539773

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36539774
36578351
36578352

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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)	4.20	10.97	-10.54	1	5	0	63	384.52	8	↓ MOL2 SDF SMILES Flexibase

36539774

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36578351
36578352
36539773

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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)	4.20	11.12	-10.64	1	5	0	63	384.52	8	↓ MOL2 SDF SMILES Flexibase

36539775

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36539776
36578353
36578354

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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)	2.85	8.21	-11.68	1	5	0	63	328.412	8	↓ MOL2 SDF SMILES Flexibase

36539776

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36578353
36578354
36539775

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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)	2.85	8.19	-11.53	1	5	0	63	328.412	8	↓ MOL2 SDF SMILES Flexibase

13010021

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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)	2.03	7.89	-18.66	0	6	0	79	274.276	5	↓ MOL2 SDF SMILES Flexibase

69485600

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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)	2.48	9.96	-16.65	0	4	0	57	336.313	7	↓ MOL2 SDF SMILES Flexibase

69507699

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.00	5.49	-11.16	1	4	0	54	324.174	4	↓ MOL2 SDF SMILES Flexibase

65535091

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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)	2.36	6.98	-11.73	0	4	0	37	286.375	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.36	9.12	-35.58	1	4	1	38	287.383	5	↓ MOL2 SDF SMILES Flexibase

65535093

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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)	2.36	6.92	-12.48	0	4	0	37	286.375	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.36	9.16	-37.31	1	4	1	38	287.383	5	↓ MOL2 SDF SMILES Flexibase

69721675

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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	6.36	-10.05	1	4	0	51	273.332	5	↓ MOL2 SDF SMILES Flexibase

69721677

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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	6.36	-10.03	1	4	0	51	273.332	5	↓ MOL2 SDF SMILES Flexibase

69721729

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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)	3.34	7.58	-8.6	1	3	0	42	277.751	4	↓ MOL2 SDF SMILES Flexibase

69721730

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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)	3.34	7.58	-8.61	1	3	0	42	277.751	4	↓ MOL2 SDF SMILES Flexibase

69721841

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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)	3.80	8.28	-7.52	1	3	0	42	271.36	5	↓ MOL2 SDF SMILES Flexibase

69721845

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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)	3.80	8.19	-7.3	1	3	0	42	271.36	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 30400
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 = 30400 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=30400&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": "30400"        

    });
</script>

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