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ZINC Item

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43767212

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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)	2.67	4.32	-17.81	2	6	0	71	361.486	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.67	6.39	-50.15	3	6	1	72	362.494	6	↓ MOL2 SDF SMILES Flexibase

52893795

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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)	0.92	3.61	-15.34	1	9	0	106	353.375	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.92	5.88	-52.16	2	9	1	107	354.383	8	↓ MOL2 SDF SMILES Flexibase

52894165

Analogs

25407873
25407869
23408903

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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	3.12	-15.94	2	9	0	109	380.445	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.54	5.08	-55.96	3	9	1	110	381.453	9	↓ MOL2 SDF SMILES Flexibase

52894430

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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	3.17	-10.97	3	7	0	83	362.474	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	5.16	-46.9	4	7	1	84	363.482	6	↓ MOL2 SDF SMILES Flexibase

19432516

Analogs

45622689

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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)	1.77	2.71	-12.32	1	4	0	42	313.195	4	↓ MOL2 SDF SMILES Flexibase

19433449

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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)	1.79	2.7	-12.62	1	4	0	42	313.195	4	↓ MOL2 SDF SMILES Flexibase

19990008

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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	3.19	-10.35	1	4	0	42	360.195	4	↓ MOL2 SDF SMILES Flexibase

19991423

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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	1.41	-17.3	1	7	0	79	367.471	8	↓ MOL2 SDF SMILES Flexibase

19991857

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16681797

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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)	0.06	-1.79	-23.54	2	8	0	97	357.432	7	↓ MOL2 SDF SMILES Flexibase

53475546

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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)	2.43	6.58	-17.36	2	6	0	71	379.476	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	7.05	-53.34	3	6	1	72	380.484	8	↓ MOL2 SDF SMILES Flexibase

53475550

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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)	2.43	6.98	-15.1	2	6	0	71	379.476	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	7.1	-49.78	3	6	1	72	380.484	8	↓ MOL2 SDF SMILES Flexibase

53475552

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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)	2.43	7.09	-14.94	2	6	0	71	379.476	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	7.08	-49.37	3	6	1	72	380.484	8	↓ MOL2 SDF SMILES Flexibase

22690030

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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	3.37	-20.09	1	8	0	91	322.365	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.00	5.72	-61.12	2	8	1	92	323.373	6	↓ MOL2 SDF SMILES Flexibase

22690033

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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)	0.75	1.55	-18.43	2	8	0	99	308.338	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.75	3.9	-57.72	3	8	1	101	309.346	6	↓ MOL2 SDF SMILES Flexibase

22690107

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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)	0.74	1.43	-20	2	9	0	109	352.391	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.74	3.78	-59.51	3	9	1	110	353.399	9	↓ MOL2 SDF SMILES Flexibase

22690168

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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)	0.08	-1.65	-17.96	2	7	0	88	327.406	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.08	0.69	-56.59	3	7	1	89	328.414	6	↓ MOL2 SDF SMILES Flexibase

22690191

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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)	0.24	-0.32	-18.65	2	7	0	88	351.428	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.24	2.02	-57.43	3	7	1	89	352.436	7	↓ MOL2 SDF SMILES Flexibase

53661690

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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	0.89	-50.99	4	5	1	69	278.376	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.03	3.17	-94.38	5	5	2	70	279.384	6	↓ MOL2 SDF SMILES Flexibase

53662578

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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	2.03	-49.9	4	5	1	69	292.403	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.30	4.41	-93.58	5	5	2	70	293.411	6	↓ MOL2 SDF SMILES Flexibase

53662579

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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	1.98	-49.59	4	5	1	69	292.403	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.30	4.38	-94.71	5	5	2	70	293.411	6	↓ MOL2 SDF SMILES Flexibase

36754733

Analogs

36754735

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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)	0.96	1.38	-15.22	2	7	0	88	379.482	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.96	3.3	-53.7	3	7	1	89	380.49	7	↓ MOL2 SDF SMILES Flexibase

36754735

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36754733

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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)	0.96	1.37	-15.16	2	7	0	88	379.482	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.96	3.32	-53.57	3	7	1	89	380.49	7	↓ MOL2 SDF SMILES Flexibase

13013109

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13013110

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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)	4.16	8.81	-10.46	1	4	0	42	384.973	8	↓ MOL2 SDF SMILES Flexibase

13013110

Analogs

13013109

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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)	4.16	9.74	-8.27	1	4	0	42	384.973	8	↓ MOL2 SDF SMILES Flexibase

36866324

Analogs

25407658
25407655

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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)	1.81	5.84	-7.34	1	8	0	91	350.419	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.81	7.8	-40.59	2	8	1	92	351.427	6	↓ MOL2 SDF SMILES Flexibase

54414499

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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)	0.38	0.87	-11.37	3	8	0	113	294.311	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.38	3.14	-51.37	4	8	1	115	295.319	5	↓ MOL2 SDF SMILES Flexibase

54415858

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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	2.82	-11.41	1	7	0	87	297.286	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.06	5.09	-52.53	2	7	1	89	298.294	5	↓ MOL2 SDF SMILES Flexibase

22753510

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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)	1.72	5.13	-19.82	1	8	0	91	350.419	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.72	7.14	-61.45	2	8	1	92	351.427	6	↓ MOL2 SDF SMILES Flexibase

22753515

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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)	1.72	4.84	-20.17	1	8	0	91	350.419	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.72	7.18	-62.29	2	8	1	92	351.427	6	↓ MOL2 SDF SMILES Flexibase

22753523

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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)	1.72	5.14	-19.9	1	8	0	91	350.419	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.72	7.14	-61.49	2	8	1	92	351.427	6	↓ MOL2 SDF SMILES Flexibase

22753533

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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)	1.48	3.33	-18.2	2	8	0	99	336.392	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.48	5.33	-57.91	3	8	1	101	337.4	6	↓ MOL2 SDF SMILES Flexibase

22753538

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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)	1.48	3.32	-18.16	2	8	0	99	336.392	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.48	5.33	-57.77	3	8	1	101	337.4	6	↓ MOL2 SDF SMILES Flexibase

22755046

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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)	3.33	6.2	-12.59	1	6	0	60	400.466	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.33	7.21	-47.57	2	6	1	61	401.474	10	↓ MOL2 SDF SMILES Flexibase

22755051

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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)	3.33	7.72	-11.02	1	6	0	60	400.466	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.33	8.12	-44.74	2	6	1	61	401.474	10	↓ MOL2 SDF SMILES Flexibase

22755075

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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)	4.33	8.36	-11.82	1	5	0	51	368.905	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.33	9	-44.41	2	5	1	52	369.913	8	↓ MOL2 SDF SMILES Flexibase

22755078

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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)	4.33	9.27	-9.47	1	5	0	51	368.905	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.33	9.73	-40.12	2	5	1	52	369.913	8	↓ MOL2 SDF SMILES Flexibase

22755082

Analogs

30942094
31931384
31931386

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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)	3.95	9.03	-8.46	1	6	0	60	412.958	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.95	9.46	-42.65	2	6	1	61	413.966	10	↓ MOL2 SDF SMILES Flexibase

22755086

Analogs

30942094
31931384
31931386

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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)	3.95	7.54	-9.48	1	6	0	60	412.958	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.95	8.54	-45.43	2	6	1	61	413.966	10	↓ MOL2 SDF SMILES Flexibase

22755196

Analogs

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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)	3.93	7.87	-10.43	1	4	0	42	383.33	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.93	8.54	-46.75	2	4	1	43	384.338	7	↓ MOL2 SDF SMILES Flexibase

22755200

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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)	3.93	8.81	-7.74	1	4	0	42	383.33	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.93	9.26	-42.27	2	4	1	43	384.338	7	↓ MOL2 SDF SMILES Flexibase

22755224

Analogs

31929894
31929896

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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	8.35	-10.21	1	4	0	42	430.33	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.20	9.01	-46.53	2	4	1	43	431.338	7	↓ MOL2 SDF SMILES Flexibase

22755228

Analogs

31929894
31929896

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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	9.29	-7.52	1	4	0	42	430.33	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.20	9.74	-42.05	2	4	1	43	431.338	7	↓ MOL2 SDF SMILES Flexibase

22755232

Analogs

40165717
40165718

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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)	3.18	6.03	-11.29	1	5	0	51	334.46	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.18	7.04	-46.49	2	5	1	52	335.468	8	↓ MOL2 SDF SMILES Flexibase

22755236

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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)	3.18	7.53	-9.45	1	5	0	51	334.46	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.18	7.93	-43.3	2	5	1	52	335.468	8	↓ MOL2 SDF SMILES Flexibase

22755241

Analogs

26067203
39551343
39551344

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.41	8.58	-9.36	1	4	0	42	373.324	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.47	6.91	-33.71	2	4	1	47	374.332	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.41	8.73	-47.33	2	4	1	43	374.332	7	↓ MOL2 SDF SMILES Flexibase

22755245

Analogs

26067203
39551343
39551344

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.41	9.12	-7.49	1	4	0	42	373.324	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.41	9.64	-44.15	2	4	1	43	374.332	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.47	6.26	-32.59	2	4	1	47	374.332	7	↓ MOL2 SDF SMILES Flexibase

22755297

Analogs

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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)	3.15	6.03	-13.14	1	5	0	51	334.46	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.15	7.03	-47.75	2	5	1	52	335.468	8	↓ MOL2 SDF SMILES Flexibase

22755300

Analogs

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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)	3.15	7.54	-11.36	1	5	0	51	334.46	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.15	7.97	-44.3	2	5	1	52	335.468	8	↓ MOL2 SDF SMILES Flexibase

22755321

Analogs

31929649
31929651

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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	7	-13.54	1	7	0	69	394.512	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.75	7.38	-51.33	2	7	1	70	395.52	10	↓ MOL2 SDF SMILES Flexibase

22755326

Analogs

31929649
31929651

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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	7.39	-11.42	1	7	0	69	394.512	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.75	7.82	-47.67	2	7	1	70	395.52	10	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 3405
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 = 3405 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=3405&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": "3405"        

    });
</script>

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