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ZINC Item

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35632647

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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	6.12	-53.25	2	5	1	67	306.411	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.14	4.95	-11.86	1	5	0	62	305.403	5	↓ MOL2 SDF SMILES Flexibase

35632648

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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	6.13	-51.99	2	5	1	67	306.411	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.14	4.95	-12.98	1	5	0	62	305.403	5	↓ MOL2 SDF SMILES Flexibase

35632649

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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)	2.17	6.13	-52.03	2	5	1	67	306.411	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.17	4.95	-12.08	1	5	0	62	305.403	5	↓ MOL2 SDF SMILES Flexibase

35632650

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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)	2.17	6.14	-51.25	2	5	1	67	306.411	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.17	4.96	-12.89	1	5	0	62	305.403	5	↓ MOL2 SDF SMILES Flexibase

35633634

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35633635

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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)	2.88	4.87	-69.3	2	5	0	78	370.272	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.05	5.35	-50.36	3	5	1	79	371.28	4	↓ MOL2 SDF SMILES Flexibase

35633635

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35633634

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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)	2.88	4.87	-69.21	2	5	0	78	370.272	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.05	5.35	-49.82	3	5	1	79	371.28	4	↓ MOL2 SDF SMILES Flexibase

35633636

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35633637

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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	4.88	-71.72	2	5	0	78	370.272	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.08	5.37	-51.46	3	5	1	79	371.28	4	↓ MOL2 SDF SMILES Flexibase

35633637

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35633636

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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	4.88	-71.7	2	5	0	78	370.272	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.08	5.36	-50.99	3	5	1	79	371.28	4	↓ MOL2 SDF SMILES Flexibase

35633638

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35633639

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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)	2.75	4.77	-69.39	2	5	0	78	325.821	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.92	5.26	-50.5	3	5	1	79	326.829	4	↓ MOL2 SDF SMILES Flexibase

35633639

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35633638

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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)	2.75	4.77	-69.31	2	5	0	78	325.821	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.92	5.26	-49.98	3	5	1	79	326.829	4	↓ MOL2 SDF SMILES Flexibase

35633640

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35633641

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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)	2.77	4.78	-71.86	2	5	0	78	325.821	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.95	5.27	-51.65	3	5	1	79	326.829	4	↓ MOL2 SDF SMILES Flexibase

35633641

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35633640

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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)	2.77	4.78	-71.81	2	5	0	78	325.821	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.95	5.26	-51.15	3	5	1	79	326.829	4	↓ MOL2 SDF SMILES Flexibase

35634120

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35634121

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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)	1.61	3.77	-14.64	1	5	0	71	292.36	4	↓ MOL2 SDF SMILES Flexibase

35634121

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35634120

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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)	1.61	3.74	-14.83	1	5	0	71	292.36	4	↓ MOL2 SDF SMILES Flexibase

35634122

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35634123

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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)	1.59	3.77	-13.52	1	5	0	71	292.36	4	↓ MOL2 SDF SMILES Flexibase

35634123

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35634122

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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)	1.59	3.73	-13.96	1	5	0	71	292.36	4	↓ MOL2 SDF SMILES Flexibase

35634232

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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)	1.37	2.38	-13.14	2	5	0	79	278.333	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.37	1.93	-51.62	1	5	-1	81	277.325	4	↓ MOL2 SDF SMILES Flexibase

35634233

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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)	1.37	2.35	-13.27	2	5	0	79	278.333	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.37	1.89	-51.55	1	5	-1	81	277.325	4	↓ MOL2 SDF SMILES Flexibase

35634234

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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	2.37	-12.63	2	5	0	79	278.333	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.34	1.92	-50.2	1	5	-1	81	277.325	4	↓ MOL2 SDF SMILES Flexibase

35634235

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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	2.34	-13.02	2	5	0	79	278.333	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.34	1.88	-50.29	1	5	-1	81	277.325	4	↓ MOL2 SDF SMILES Flexibase

35634756

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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)	2.35	2.52	-46.47	1	5	-1	81	356.221	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.35	2.97	-11.94	2	5	0	79	357.229	4	↓ MOL2 SDF SMILES Flexibase

35634757

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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)	2.35	2.49	-46.38	1	5	-1	81	356.221	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.35	2.94	-12.12	2	5	0	79	357.229	4	↓ MOL2 SDF SMILES Flexibase

35634758

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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	2.51	-45.08	1	5	-1	81	356.221	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.32	3.06	-11.92	2	5	0	79	357.229	4	↓ MOL2 SDF SMILES Flexibase

35634759

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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	2.48	-45.22	1	5	-1	81	356.221	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.32	3.03	-12.34	2	5	0	79	357.229	4	↓ MOL2 SDF SMILES Flexibase

35634768

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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)	2.22	2.42	-46.53	1	5	-1	81	311.77	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.22	2.87	-12.01	2	5	0	79	312.778	4	↓ MOL2 SDF SMILES Flexibase

35634769

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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)	2.22	2.38	-46.41	1	5	-1	81	311.77	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.22	2.83	-12.24	2	5	0	79	312.778	4	↓ MOL2 SDF SMILES Flexibase

35634770

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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	2.41	-45.14	1	5	-1	81	311.77	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	2.96	-12.06	2	5	0	79	312.778	4	↓ MOL2 SDF SMILES Flexibase

35634771

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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	2.37	-45.28	1	5	-1	81	311.77	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	2.92	-12.43	2	5	0	79	312.778	4	↓ MOL2 SDF SMILES Flexibase

11804628

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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)	0.77	-4.97	-55.92	2	8	-1	128	348.36	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.77	-4.41	-97.16	1	8	-2	130	347.352	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.77	-4.71	-73.3	3	8	0	130	349.368	7	↓ MOL2 SDF SMILES Flexibase

19990940

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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)	1.96	3.96	-24.37	3	5	0	85	307.4	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.96	4	-48.94	2	5	-1	87	306.392	4	↓ MOL2 SDF SMILES Flexibase

19993144

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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)	1.98	4.22	-27.57	3	5	0	85	307.4	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	4.25	-58.23	2	5	-1	87	306.392	4	↓ MOL2 SDF SMILES Flexibase

19993662

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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)	1.75	4.42	-58.52	1	6	-1	99	291.308	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	4.49	-110.5	0	6	-2	101	290.3	4	↓ MOL2 SDF SMILES Flexibase

19994902

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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	4.21	-15.3	2	5	0	76	277.349	3	↓ MOL2 SDF SMILES Flexibase

19994912

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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)	1.32	2.17	-16.41	3	6	0	94	293.348	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.32	2.24	-52.99	2	6	-1	96	292.34	4	↓ MOL2 SDF SMILES Flexibase

19999499

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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)	1.89	2.69	-13.13	3	5	0	85	283.74	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	2.76	-42.42	2	5	-1	87	282.732	3	↓ MOL2 SDF SMILES Flexibase

20001504

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21796533
21801343
34955650

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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)	1.92	5.96	-20.57	0	5	0	67	290.344	4	↓ MOL2 SDF SMILES Flexibase

20003666

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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	3.53	-15.1	3	5	0	85	277.349	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	3.6	-49.73	2	5	-1	87	276.341	3	↓ MOL2 SDF SMILES Flexibase

36636284

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21812287

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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)	2.64	4.7	-12.23	1	5	0	68	292.36	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.64	4.57	-48.19	0	5	-1	70	291.352	4	↓ MOL2 SDF SMILES Flexibase

36968700

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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)	1.11	5.05	-51.39	1	7	-1	108	307.307	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.11	4.59	-96.26	0	7	-2	110	306.299	6	↓ MOL2 SDF SMILES Flexibase

57992952

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.19	6.26	-17.72	0	6	0	77	306.343	5	↓ MOL2 SDF SMILES Flexibase

57992993

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.37	5.82	-15.18	0	6	0	69	336.413	7	↓ MOL2 SDF SMILES Flexibase

58341643

Analogs

6416157

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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)	2.61	5.71	-15.72	0	5	0	60	314.313	5	↓ MOL2 SDF SMILES Flexibase

58344611

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.86	5.29	-21.11	1	6	0	79	331.397	6	↓ MOL2 SDF SMILES Flexibase

60505892

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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	8.5	-23.85	0	7	0	96	321.358	4	↓ MOL2 SDF SMILES Flexibase

1382827

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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	-4.85	-7.85	1	4	0	59	463.511	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.95	-4.27	-32.78	0	4	-1	61	462.503	3	↓ MOL2 SDF SMILES Flexibase

16578691

Analogs

41095693

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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)	4.72	7.6	-10.49	1	5	0	68	368.886	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.72	7.65	-40.57	0	5	-1	70	367.878	6	↓ MOL2 SDF SMILES Flexibase

69658333

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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)	2.70	4.47	-50.96	0	5	-1	70	345.322	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.70	4.99	-15.26	1	5	0	68	346.33	6	↓ MOL2 SDF SMILES Flexibase

69673718

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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)	3.32	5.06	-48.95	0	4	-1	61	344.185	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.50	5.55	-14.64	1	4	0	62	345.193	2	↓ MOL2 SDF SMILES Flexibase

69673726

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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)	3.22	4.38	-44.29	0	5	-1	70	356.221	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.22	4.83	-11.11	1	5	0	68	357.229	4	↓ MOL2 SDF SMILES Flexibase

69673732

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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)	3.01	4.46	-46.78	0	4	-1	61	348.148	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.01	4.54	-11.77	1	4	0	59	349.156	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 19910
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 = 19910 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=19910&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": "19910"        

    });
</script>

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