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ZINC Item

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35630484

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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)	4.97	7.73	-46.26	3	2	1	41	292.811	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.97	7.38	-6.29	2	2	0	39	291.803	2	↓ MOL2 SDF SMILES Flexibase

35630485

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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)	4.97	7.75	-46.08	3	2	1	41	292.811	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.97	7.4	-6.64	2	2	0	39	291.803	2	↓ MOL2 SDF SMILES Flexibase

35630526

Analogs

38002198
38002199
38002210
38002211

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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)	4.17	7.1	-42.68	3	2	1	41	258.366	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.17	6.76	-6.6	2	2	0	39	257.358	2	↓ MOL2 SDF SMILES Flexibase

35630527

Analogs

38002198
38002199
38002210
38002211

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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)	4.17	7.13	-42.44	3	2	1	41	258.366	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.17	6.77	-6.89	2	2	0	39	257.358	2	↓ MOL2 SDF SMILES Flexibase

35630558

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38002210
38002211

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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)	4.39	7.94	-42.49	3	2	1	41	272.393	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.39	7.59	-7.16	2	2	0	39	271.385	2	↓ MOL2 SDF SMILES Flexibase

35630559

Analogs

38002198
38002199
38002210
38002211

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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)	4.39	7.96	-42.25	3	2	1	41	272.393	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.39	7.6	-6.89	2	2	0	39	271.385	2	↓ MOL2 SDF SMILES Flexibase

62797287

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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	5.45	-7.02	1	2	0	33	230.288	2	↓ MOL2 SDF SMILES Flexibase

62797288

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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	5.58	-7.03	1	2	0	33	230.288	2	↓ MOL2 SDF SMILES Flexibase

62797727

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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)	3.74	7.61	-37.89	2	2	1	30	244.339	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.74	6.28	-7.09	1	2	0	25	243.331	3	↓ MOL2 SDF SMILES Flexibase

62797728

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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)	3.74	7.64	-37.88	2	2	1	30	244.339	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.74	6.28	-6.68	1	2	0	25	243.331	3	↓ MOL2 SDF SMILES Flexibase

62797897

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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)	4.11	8.45	-36.17	2	2	1	30	258.366	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.11	7.26	-6.52	1	2	0	25	257.358	4	↓ MOL2 SDF SMILES Flexibase

62797898

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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)	4.11	8.45	-36.18	2	2	1	30	258.366	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.11	7.21	-6.4	1	2	0	25	257.358	4	↓ MOL2 SDF SMILES Flexibase

62797985

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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)	4.62	9.2	-36.65	2	2	1	30	272.393	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.62	8.02	-6.38	1	2	0	25	271.385	5	↓ MOL2 SDF SMILES Flexibase

62797986

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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)	4.62	9.21	-36.64	2	2	1	30	272.393	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.62	7.97	-6.25	1	2	0	25	271.385	5	↓ MOL2 SDF SMILES Flexibase

70090792

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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)	4.15	6.19	-43.38	3	3	1	50	288.392	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.15	5.84	-8.51	2	3	0	48	287.384	3	↓ MOL2 SDF SMILES Flexibase

70090793

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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)	4.15	6.21	-43.31	3	3	1	50	288.392	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.15	5.87	-8.65	2	3	0	48	287.384	3	↓ MOL2 SDF SMILES Flexibase

70090794

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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)	3.74	6.4	-42.46	3	2	1	41	244.339	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.74	6.06	-6.57	2	2	0	39	243.331	2	↓ MOL2 SDF SMILES Flexibase

70090795

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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)	3.74	6.38	-42.68	3	2	1	41	244.339	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.74	6.05	-6.79	2	2	0	39	243.331	2	↓ MOL2 SDF SMILES Flexibase

70090798

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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)	4.53	7	-44.65	3	2	1	41	323.235	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.53	6.66	-5.29	2	2	0	39	322.227	2	↓ MOL2 SDF SMILES Flexibase

70090799

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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)	4.53	6.98	-44.91	3	2	1	41	323.235	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.53	6.65	-5.29	2	2	0	39	322.227	2	↓ MOL2 SDF SMILES Flexibase

70090800

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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)	4.39	6.89	-44.65	3	2	1	41	278.784	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.39	6.56	-5.38	2	2	0	39	277.776	2	↓ MOL2 SDF SMILES Flexibase

70090801

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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)	4.39	6.87	-44.83	3	2	1	41	278.784	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.39	6.55	-5.4	2	2	0	39	277.776	2	↓ MOL2 SDF SMILES Flexibase

70090806

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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)	4.12	6.91	-41.77	3	2	1	41	258.366	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.12	6.56	-7.01	2	2	0	39	257.358	2	↓ MOL2 SDF SMILES Flexibase

70090807

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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)	4.12	6.93	-41.76	3	2	1	41	258.366	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.12	6.59	-7.27	2	2	0	39	257.358	2	↓ MOL2 SDF SMILES Flexibase

70090808

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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)	4.15	6.19	-44.12	3	3	1	50	288.392	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.15	5.84	-7.66	2	3	0	48	287.384	3	↓ MOL2 SDF SMILES Flexibase

70090809

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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)	4.15	6.21	-44.06	3	3	1	50	288.392	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.15	5.87	-7.84	2	3	0	48	287.384	3	↓ MOL2 SDF SMILES Flexibase

70090812

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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)	4.90	7.51	-43.82	3	2	1	41	337.262	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.90	7.16	-5.71	2	2	0	39	336.254	2	↓ MOL2 SDF SMILES Flexibase

70090813

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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)	4.90	7.53	-43.77	3	2	1	41	337.262	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.90	7.19	-5.59	2	2	0	39	336.254	2	↓ MOL2 SDF SMILES Flexibase

70090816

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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)	5.00	7.41	-45.22	3	2	1	41	313.229	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.00	7.07	-5.58	2	2	0	39	312.221	2	↓ MOL2 SDF SMILES Flexibase

70090817

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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)	5.00	7.39	-45.44	3	2	1	41	313.229	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.00	7.06	-5.61	2	2	0	39	312.221	2	↓ MOL2 SDF SMILES Flexibase

70090820

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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)	4.54	7.64	-42.11	3	2	1	41	272.393	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.54	7.31	-7.17	2	2	0	39	271.385	2	↓ MOL2 SDF SMILES Flexibase

70090821

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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)	4.54	7.54	-41.81	3	2	1	41	272.393	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.54	7.2	-6.95	2	2	0	39	271.385	2	↓ MOL2 SDF SMILES Flexibase

70090830

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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)	3.77	5.68	-44.23	3	3	1	50	274.365	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.77	5.34	-8.05	2	3	0	48	273.357	3	↓ MOL2 SDF SMILES Flexibase

70090831

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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)	3.77	5.66	-44.48	3	3	1	50	274.365	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.77	5.33	-8.25	2	3	0	48	273.357	3	↓ MOL2 SDF SMILES Flexibase

70090834

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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)	4.50	7	-43.48	3	2	1	41	323.235	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.50	6.67	-7.41	2	2	0	39	322.227	2	↓ MOL2 SDF SMILES Flexibase

70090835

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.50	6.98	-43.67	3	2	1	41	323.235	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.50	6.66	-7.28	2	2	0	39	322.227	2	↓ MOL2 SDF SMILES Flexibase

70090840

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.77	7.4	-43.74	3	2	1	41	292.811	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.77	7.06	-5.82	2	2	0	39	291.803	2	↓ MOL2 SDF SMILES Flexibase

70090841

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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)	4.77	7.42	-43.73	3	2	1	41	292.811	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.77	7.09	-5.67	2	2	0	39	291.803	2	↓ MOL2 SDF SMILES Flexibase

70090850

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.26	6.96	-44.07	3	2	1	41	276.356	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.26	6.61	-6.73	2	2	0	39	275.348	2	↓ MOL2 SDF SMILES Flexibase

70090851

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.26	6.98	-44.04	3	2	1	41	276.356	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.26	6.64	-6.61	2	2	0	39	275.348	2	↓ MOL2 SDF SMILES Flexibase

70090852

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.17	7.04	-42.67	3	2	1	41	258.366	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.17	6.71	-6.65	2	2	0	39	257.358	2	↓ MOL2 SDF SMILES Flexibase

70090853

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.17	7.06	-42.44	3	2	1	41	258.366	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.17	6.74	-6.45	2	2	0	39	257.358	2	↓ MOL2 SDF SMILES Flexibase

70090856

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.54	7.63	-42.06	3	2	1	41	272.393	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.54	7.29	-7.34	2	2	0	39	271.385	2	↓ MOL2 SDF SMILES Flexibase

70090857

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.54	7.53	-41.74	3	2	1	41	272.393	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.54	7.19	-7.05	2	2	0	39	271.385	2	↓ MOL2 SDF SMILES Flexibase

41204162

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41204164
34972253
34972254

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.57	7.34	-44.01	3	3	1	50	302.419	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.57	7	-8.18	2	3	0	48	301.411	4	↓ MOL2 SDF SMILES Flexibase

41204164

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41204162
34972253
34972254

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.57	7.36	-43.91	3	3	1	50	302.419	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.57	7.01	-8.46	2	3	0	48	301.411	4	↓ MOL2 SDF SMILES Flexibase

41204166

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41204168

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.94	8.07	-45.34	3	2	1	41	337.262	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.94	7.74	-5.15	2	2	0	39	336.254	3	↓ MOL2 SDF SMILES Flexibase

41204168

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41204166

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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)	4.94	8.07	-45.39	3	2	1	41	337.262	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.94	7.74	-5.21	2	2	0	39	336.254	3	↓ MOL2 SDF SMILES Flexibase

41204170

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41204172

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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)	4.81	7.97	-45.28	3	2	1	41	292.811	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.81	7.64	-5.24	2	2	0	39	291.803	3	↓ MOL2 SDF SMILES Flexibase

41204172

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41204170

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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)	4.81	7.97	-45.4	3	2	1	41	292.811	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.81	7.63	-5.3	2	2	0	39	291.803	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 19600
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 = 19600 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=19600&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": "19600"        

    });
</script>

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