ZINC 12

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ZINC Item

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10514067

Analogs

10514070

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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	-2.91	-9.71	1	4	0	59	298.314	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.98	3.82	-42.17	2	4	1	60	299.322	4	↓ MOL2 SDF SMILES Flexibase

10514070

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10514067

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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	-2.94	-10.02	1	4	0	59	298.314	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.98	3.75	-41.74	2	4	1	60	299.322	4	↓ MOL2 SDF SMILES Flexibase

50654146

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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	-11.33	2	5	0	71	305.403	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.96	3.49	-42.61	3	5	1	72	306.411	6	↓ MOL2 SDF SMILES Flexibase

50654148

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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	2.93	-11.47	2	5	0	71	305.403	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.96	3.42	-41.13	3	5	1	72	306.411	6	↓ MOL2 SDF SMILES Flexibase

50654163

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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)	1.54	2.73	-10.89	2	5	0	71	291.376	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.54	3.21	-43.19	3	5	1	72	292.384	5	↓ MOL2 SDF SMILES Flexibase

50654166

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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)	1.54	2.71	-12.4	2	5	0	71	291.376	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.54	3.18	-39.89	3	5	1	72	292.384	5	↓ MOL2 SDF SMILES Flexibase

50654168

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.91	3.54	-10.54	2	5	0	71	305.403	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.91	4.02	-43.2	3	5	1	72	306.411	6	↓ MOL2 SDF SMILES Flexibase

50654170

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.91	3.52	-12.11	2	5	0	71	305.403	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.91	3.98	-39.68	3	5	1	72	306.411	6	↓ MOL2 SDF SMILES Flexibase

50658231

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.65	4.19	-11.23	1	5	0	62	305.403	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.65	4.66	-40.15	2	5	1	64	306.411	6	↓ MOL2 SDF SMILES Flexibase

50658239

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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)	1.22	3.82	-11.13	1	5	0	62	291.376	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.22	4.27	-47.29	2	5	1	64	292.384	5	↓ MOL2 SDF SMILES Flexibase

50658241

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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)	1.60	4.64	-10.97	1	5	0	62	305.403	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.60	5.1	-47.1	2	5	1	64	306.411	6	↓ MOL2 SDF SMILES Flexibase

40334650

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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)	1.14	3.63	-13.78	2	5	0	76	305.403	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.14	4.09	-36.6	3	5	1	78	306.411	5	↓ MOL2 SDF SMILES Flexibase

40334651

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.16	3.63	-14.03	2	5	0	76	305.403	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.16	4.09	-36.31	3	5	1	78	306.411	5	↓ MOL2 SDF SMILES Flexibase

40334652

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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)	1.52	3.83	-9.98	2	5	0	76	305.403	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.52	4.3	-42.54	3	5	1	78	306.411	5	↓ MOL2 SDF SMILES Flexibase

62037809

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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)	-0.94	2.1	-59.79	4	5	1	87	306.411	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.94	1.77	-11.76	3	5	0	85	305.403	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.94	2.54	-96.24	5	5	2	88	307.419	5	↓ MOL2 SDF SMILES Flexibase

62037810

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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)	-0.94	2.1	-57.75	4	5	1	87	306.411	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.94	1.8	-11.17	3	5	0	85	305.403	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.94	2.54	-92.79	5	5	2	88	307.419	5	↓ MOL2 SDF SMILES Flexibase

62037812

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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)	-0.91	2.11	-58.79	4	5	1	87	306.411	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.91	1.79	-12.08	3	5	0	85	305.403	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.91	2.55	-93.56	5	5	2	88	307.419	5	↓ MOL2 SDF SMILES Flexibase

62037813

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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)	-0.91	2.11	-60.57	4	5	1	87	306.411	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.91	1.78	-11.64	3	5	0	85	305.403	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.91	2.55	-96.56	5	5	2	88	307.419	5	↓ MOL2 SDF SMILES Flexibase

62037863

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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)	0.42	1.37	-13	4	6	0	97	292.364	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.42	1.81	-40.14	5	6	1	98	293.372	5	↓ MOL2 SDF SMILES Flexibase

62037865

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.46	1.03	-13.3	4	6	0	97	292.364	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.46	1.47	-39	5	6	1	98	293.372	5	↓ MOL2 SDF SMILES Flexibase

62037936

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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)	1.08	2.14	-12.32	2	5	0	71	291.376	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.08	2.58	-38.45	3	5	1	72	292.384	5	↓ MOL2 SDF SMILES Flexibase

62037938

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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)	0.78	3.26	-56.77	3	5	1	76	306.411	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.78	1.81	-11.4	2	5	0	71	305.403	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.78	3.69	-93.4	4	5	2	77	307.419	6	↓ MOL2 SDF SMILES Flexibase

62037954

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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)	0.20	2.16	-61.26	4	5	1	87	306.411	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.20	2.6	-96.62	5	5	2	88	307.419	6	↓ MOL2 SDF SMILES Flexibase

35633626

Analogs

35633627

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.26	3.26	-52.77	3	5	1	76	306.411	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.26	2.09	-10.06	2	5	0	71	305.403	6	↓ MOL2 SDF SMILES Flexibase

35633627

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35633626

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.26	3.26	-51.21	3	5	1	76	306.411	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.26	2.09	-10.84	2	5	0	71	305.403	6	↓ MOL2 SDF SMILES Flexibase

35633628

Analogs

35633629

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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)	1.29	3.28	-52.16	3	5	1	76	306.411	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.29	2.1	-10.23	2	5	0	71	305.403	6	↓ MOL2 SDF SMILES Flexibase

35633629

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35633628

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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)	1.29	3.28	-51.04	3	5	1	76	306.411	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.29	2.1	-10.83	2	5	0	71	305.403	6	↓ MOL2 SDF SMILES Flexibase

35634100

Analogs

35634101

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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)	0.73	0.92	-12.34	2	5	0	79	292.36	5	↓ MOL2 SDF SMILES Flexibase

35634101

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35634100

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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)	0.73	0.89	-12.58	2	5	0	79	292.36	5	↓ MOL2 SDF SMILES Flexibase

35634102

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35634103

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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)	0.71	0.91	-11.69	2	5	0	79	292.36	5	↓ MOL2 SDF SMILES Flexibase

35634103

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35634102

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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)	0.71	0.88	-12.06	2	5	0	79	292.36	5	↓ MOL2 SDF SMILES Flexibase

19989373

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.26	1.24	-11.83	3	5	0	85	297.767	4	↓ MOL2 SDF SMILES Flexibase

19990281

Analogs

21801131
36771181
37054015

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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)	0.85	0.71	-13.25	3	5	0	85	297.767	4	↓ MOL2 SDF SMILES Flexibase

19993117

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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)	0.85	0.71	-12.68	3	5	0	85	297.767	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.85	0.3	-46.15	2	5	-1	87	296.759	4	↓ MOL2 SDF SMILES Flexibase

20003070

Analogs

36771560
37054016

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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)	0.30	1.3	-48.43	4	5	1	87	278.357	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.30	0.92	-10.66	3	5	0	85	277.349	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.30	0.93	-36.58	3	5	0	89	277.349	5	↓ MOL2 SDF SMILES Flexibase

62580580

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.41	7.66	-17.17	0	7	0	86	457.346	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.41	8.12	-40.5	1	7	1	87	458.354	10	↓ MOL2 SDF SMILES Flexibase

54798614

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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)	1.57	1.21	-12.08	1	5	0	68	278.333	5	↓ MOL2 SDF SMILES Flexibase

54830451

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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	6.85	-55.14	1	5	1	55	338.428	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.61	4.37	-12.04	0	5	0	54	337.42	7	↓ MOL2 SDF SMILES Flexibase

54830453

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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)	1.56	6.55	-52.12	1	5	1	55	338.428	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.56	4.15	-13.25	0	5	0	54	337.42	7	↓ MOL2 SDF SMILES Flexibase

57991237

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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)	2.09	4.2	-14.37	1	5	0	83	321.789	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.09	4.09	-36.22	0	5	-1	85	320.781	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.09	4.69	-49.01	2	5	1	84	322.797	4	↓ MOL2 SDF SMILES Flexibase

57991239

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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)	2.09	4.12	-14.4	1	5	0	83	321.789	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.09	4.09	-36.1	0	5	-1	85	320.781	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.09	4.61	-48.01	2	5	1	84	322.797	4	↓ MOL2 SDF SMILES Flexibase

58308131

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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)	1.13	5.96	-16.77	0	5	0	74	337.351	6	↓ MOL2 SDF SMILES Flexibase

60321277

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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)	3.71	4.19	-11	1	5	0	68	428.354	8	↓ MOL2 SDF SMILES Flexibase

4170869

Analogs

4307064
5689359
33628767
33861896
42136874

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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)	0.18	3.65	-19.13	0	8	0	111	408.505	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.18	3.95	-55.18	1	8	1	113	409.513	8	↓ MOL2 SDF SMILES Flexibase

69662580

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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	5.61	-43.74	2	8	1	109	337.381	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.49	5.08	-15.73	1	8	0	108	336.373	6	↓ MOL2 SDF SMILES Flexibase

65500416

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.94	5.01	-9.01	0	5	0	60	338.404	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.94	5.47	-42.54	1	5	1	61	339.412	7	↓ MOL2 SDF SMILES Flexibase

65504582

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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)	2.31	6.04	-9.65	0	5	0	60	334.441	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.31	6.51	-37.83	1	5	1	61	335.449	8	↓ MOL2 SDF SMILES Flexibase

65504687

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.94	5.2	-10.71	0	5	0	60	338.404	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.94	5.67	-42.07	1	5	1	61	339.412	7	↓ MOL2 SDF SMILES Flexibase

69701767

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.73	3.86	-11.54	1	4	0	59	314.769	4	↓ MOL2 SDF SMILES Flexibase

69704253

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.27	4.18	-12.17	1	4	0	59	294.351	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.27	4.66	-42.55	2	4	1	60	295.359	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 5640
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 = 5640 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=5640&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": "5640"        

    });
</script>

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