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ZINC Item

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35017007

Analogs

35017009

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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)	3.61	8.4	-39.23	2	3	1	35	304.435	5	↓ MOL2 SDF SMILES Flexibase

35017009

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35017007

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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)	3.61	8.2	-42.5	2	3	1	35	304.435	5	↓ MOL2 SDF SMILES Flexibase

35253679

Analogs

36992205
36992206

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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)	4.47	8.23	-49.23	2	3	1	35	345.271	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.47	7	-6.52	1	3	0	30	344.263	4	↓ MOL2 SDF SMILES Flexibase

35253681

Analogs

36992205
36992206

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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)	4.47	8.23	-49.23	2	3	1	35	345.271	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.47	7.03	-7.18	1	3	0	30	344.263	4	↓ MOL2 SDF SMILES Flexibase

20120794

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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)	2.68	7.12	-47.07	2	3	1	35	276.381	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	5.7	-6.92	1	3	0	30	275.373	4	↓ MOL2 SDF SMILES Flexibase

20120816

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)	2.86	7.12	-43.66	2	3	1	35	276.381	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.86	5.81	-6.59	1	3	0	30	275.373	4	↓ MOL2 SDF SMILES Flexibase

20120817

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)	2.86	7.11	-43.81	2	3	1	35	276.381	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.86	5.79	-6.21	1	3	0	30	275.373	4	↓ MOL2 SDF SMILES Flexibase

20120837

Analogs

37985095
37985105
37985137
37985142
37985147

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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)	3.24	7.25	-51.8	2	3	1	35	341.25	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.24	5.83	-6.76	1	3	0	30	340.242	4	↓ MOL2 SDF SMILES Flexibase

20120838

Analogs

41202690
41202693

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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)	3.08	7.94	-43.54	2	3	1	35	290.408	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.08	6.63	-6.87	1	3	0	30	289.4	4	↓ MOL2 SDF SMILES Flexibase

20120839

Analogs

41202690
41202693

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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)	3.08	7.94	-43.71	2	3	1	35	290.408	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.08	6.62	-6.44	1	3	0	30	289.4	4	↓ MOL2 SDF SMILES Flexibase

20120844

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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)	2.52	7.33	-46.98	2	3	1	35	276.381	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	5.93	-7.02	1	3	0	30	275.373	4	↓ MOL2 SDF SMILES Flexibase

20120847

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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)	3.10	7.14	-51.64	2	3	1	35	296.799	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.10	5.72	-6.76	1	3	0	30	295.791	4	↓ MOL2 SDF SMILES Flexibase

20120858

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)	3.36	7.75	-44.06	2	3	1	35	290.408	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.36	6.45	-6.47	1	3	0	30	289.4	5	↓ MOL2 SDF SMILES Flexibase

20120859

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)	3.36	7.72	-44.4	2	3	1	35	290.408	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.36	6.42	-5.96	1	3	0	30	289.4	5	↓ MOL2 SDF SMILES Flexibase

55153441

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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)	2.91	6.57	-8.51	0	4	0	31	333.453	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.91	8.76	-38.86	1	4	1	32	334.461	7	↓ MOL2 SDF SMILES Flexibase

70089839

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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)	3.24	7.59	-42.47	2	3	1	35	290.408	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.24	6.39	-7.27	1	3	0	30	289.4	4	↓ MOL2 SDF SMILES Flexibase

70089840

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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)	3.24	7.58	-42.82	2	3	1	35	290.408	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.24	6.36	-6.68	1	3	0	30	289.4	4	↓ MOL2 SDF SMILES Flexibase

70090984

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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	8.26	-39.93	2	3	1	35	304.435	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.80	7.31	-7.53	1	3	0	30	303.427	4	↓ MOL2 SDF SMILES Flexibase

70090985

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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	8.17	-39.5	2	3	1	35	304.435	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.80	7.23	-6.29	1	3	0	30	303.427	4	↓ MOL2 SDF SMILES Flexibase

70090986

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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	8.18	-39.35	2	3	1	35	304.435	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.80	7.25	-5.82	1	3	0	30	303.427	4	↓ MOL2 SDF SMILES Flexibase

70090987

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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	8.21	-39.89	2	3	1	35	304.435	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.80	7.3	-5.74	1	3	0	30	303.427	4	↓ MOL2 SDF SMILES Flexibase

41202690

Analogs

41202693
20120838
20120839

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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)	3.66	8.68	-42.55	2	3	1	35	304.435	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.66	7.48	-7.2	1	3	0	30	303.427	5	↓ MOL2 SDF SMILES Flexibase

41202693

Analogs

41202690
20120838
20120839

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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)	3.66	8.68	-42.8	2	3	1	35	304.435	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.66	7.45	-6.5	1	3	0	30	303.427	5	↓ MOL2 SDF SMILES Flexibase

48969986

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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)	2.33	7.09	-36.91	3	4	1	49	305.423	5	↓ MOL2 SDF SMILES Flexibase

48971428

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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	7.06	-45.56	3	4	1	49	325.841	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.76	4.74	-7.36	2	4	0	48	324.833	4	↓ MOL2 SDF SMILES Flexibase

37217695

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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)	3.60	7.56	-41.7	2	3	1	35	355.277	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.60	6.34	-6.08	1	3	0	30	354.269	4	↓ MOL2 SDF SMILES Flexibase

37217696

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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)	3.60	7.57	-41.86	2	3	1	35	355.277	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.60	6.37	-7.03	1	3	0	30	354.269	4	↓ MOL2 SDF SMILES Flexibase

37299965

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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	8.15	-38.86	2	3	1	35	369.304	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.16	7.24	-5.65	1	3	0	30	368.296	4	↓ MOL2 SDF SMILES Flexibase

37299967

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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	8.23	-38.88	2	3	1	35	369.304	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.16	7.31	-6.94	1	3	0	30	368.296	4	↓ MOL2 SDF SMILES Flexibase

37299969

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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	8.24	-38.99	2	3	1	35	369.304	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.16	7.08	-6.09	1	3	0	30	368.296	4	↓ MOL2 SDF SMILES Flexibase

37299971

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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	8.16	-38.8	2	3	1	35	369.304	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.16	7.21	-5.91	1	3	0	30	368.296	4	↓ MOL2 SDF SMILES Flexibase

37301040

Analogs

37985184

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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)	3.11	7.07	-48.9	2	3	1	35	296.799	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.11	5.72	-6.93	1	3	0	30	295.791	4	↓ MOL2 SDF SMILES Flexibase

37301089

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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)	3.67	7.59	-45.22	2	3	1	35	310.826	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.67	6.36	-6.4	1	3	0	30	309.818	4	↓ MOL2 SDF SMILES Flexibase

37301091

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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)	3.67	7.6	-45.13	2	3	1	35	310.826	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.67	6.4	-6.96	1	3	0	30	309.818	4	↓ MOL2 SDF SMILES Flexibase

37324806

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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)	3.24	7.19	-48.63	2	3	1	35	341.25	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.24	5.84	-6.82	1	3	0	30	340.242	4	↓ MOL2 SDF SMILES Flexibase

37324811

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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)	3.80	7.72	-44.93	2	3	1	35	355.277	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.80	6.49	-6.32	1	3	0	30	354.269	4	↓ MOL2 SDF SMILES Flexibase

37324812

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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)	3.80	7.72	-44.93	2	3	1	35	355.277	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.80	6.52	-6.84	1	3	0	30	354.269	4	↓ MOL2 SDF SMILES Flexibase

49541313

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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)	3.92	8.67	-40.27	2	3	1	35	304.435	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.92	7.24	-6.25	1	3	0	30	303.427	6	↓ MOL2 SDF SMILES Flexibase

49541314

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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)	3.92	8.67	-41.37	2	3	1	35	304.435	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.92	7.28	-6.89	1	3	0	30	303.427	6	↓ MOL2 SDF SMILES Flexibase

38123580

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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)	2.30	4.4	-40.17	3	4	1	55	306.407	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.30	3.29	-7.73	2	4	0	51	305.399	5	↓ MOL2 SDF SMILES Flexibase

38123581

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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)	2.30	4.39	-39.95	3	4	1	55	306.407	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.30	3.21	-8.25	2	4	0	51	305.399	5	↓ MOL2 SDF SMILES Flexibase

38123886

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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)	2.79	4.73	-44.86	3	4	1	55	371.276	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.79	3.62	-8.81	2	4	0	51	370.268	5	↓ MOL2 SDF SMILES Flexibase

38123887

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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)	2.79	4.73	-45.37	3	4	1	55	371.276	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.79	3.52	-8.35	2	4	0	51	370.268	5	↓ MOL2 SDF SMILES Flexibase

38123890

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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)	1.85	4.06	-43.1	3	4	1	55	292.38	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.85	2.96	-8.38	2	4	0	51	291.372	5	↓ MOL2 SDF SMILES Flexibase

38123891

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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)	1.85	4.05	-43.44	3	4	1	55	292.38	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.85	2.86	-7.75	2	4	0	51	291.372	5	↓ MOL2 SDF SMILES Flexibase

38123892

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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)	2.66	4.6	-45.07	3	4	1	55	326.825	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.66	3.5	-8.93	2	4	0	51	325.817	5	↓ MOL2 SDF SMILES Flexibase

38123893

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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)	2.66	4.6	-45.63	3	4	1	55	326.825	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.66	3.4	-8.51	2	4	0	51	325.817	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 14872
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 = 14872 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=14872&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": "14872"        

    });
</script>

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