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ZINC Item

Suppliers, Protomers, & Similar Substances

11816303

Analogs

39266368

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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)	2.87	-0.55	-89.55	3	6	2	56	397.947	8	↓ MOL2 SDF SMILES Flexibase

36754404

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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)	1.50	2.43	-46.18	3	4	1	49	269.752	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.50	4.69	-117.09	4	4	2	51	270.76	2	↓ MOL2 SDF SMILES Flexibase

37083038

Analogs

32054703
32054749
32026706

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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)	2.39	3.22	-51.24	3	4	1	49	277.388	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.39	4.97	-32.75	3	4	1	49	277.388	4	↓ MOL2 SDF SMILES Flexibase

37083039

Analogs

32054703
32054749
32026706

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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)	2.39	4.34	-51.59	3	4	1	49	277.388	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.39	5.89	-33.41	3	4	1	49	277.388	4	↓ MOL2 SDF SMILES Flexibase

37083040

Analogs

40672655
40672656
49068354
49068356
22772774

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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)	3.13	3.84	-52.23	3	4	1	49	356.284	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.13	5.48	-35.16	3	4	1	49	356.284	4	↓ MOL2 SDF SMILES Flexibase

37083041

Analogs

40672655
40672656
49068354
49068356
22772774

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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)	3.13	4.96	-53.9	3	4	1	49	356.284	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.13	6.33	-33.83	3	4	1	49	356.284	4	↓ MOL2 SDF SMILES Flexibase

37083042

Analogs

32070449

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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)	3.00	3.73	-52.43	3	4	1	49	311.833	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.00	5.38	-35.42	3	4	1	49	311.833	4	↓ MOL2 SDF SMILES Flexibase

37083043

Analogs

32070449

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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)	3.00	4.85	-54.14	3	4	1	49	311.833	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.00	6.23	-34.15	3	4	1	49	311.833	4	↓ MOL2 SDF SMILES Flexibase

62844264

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)	2.50	8.26	-68.69	1	5	0	63	311.765	3	↓ MOL2 SDF SMILES Flexibase

62876364

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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)	2.50	8.45	-53.81	1	5	0	63	311.765	3	↓ MOL2 SDF SMILES Flexibase

62876365

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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)	2.50	8.41	-53.36	1	5	0	63	311.765	3	↓ MOL2 SDF SMILES Flexibase

62952463

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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	6.25	-129.61	4	4	2	51	292.423	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.52	6.54	-35.87	3	4	1	49	291.415	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.52	4.3	-51.18	3	4	1	49	291.415	4	↓ MOL2 SDF SMILES Flexibase

62952464

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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	6.24	-129.36	4	4	2	51	292.423	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.52	5.9	-40.18	3	4	1	49	291.415	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.52	4.36	-47.7	3	4	1	49	291.415	4	↓ MOL2 SDF SMILES Flexibase

65578608

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)	2.88	5.52	-51	3	6	1	72	349.451	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.88	3.25	-13.98	2	6	0	71	348.443	5	↓ MOL2 SDF SMILES Flexibase

65578612

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.88	5.4	-51.92	3	6	1	72	349.451	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.88	2.92	-11.06	2	6	0	71	348.443	5	↓ MOL2 SDF SMILES Flexibase

70187467

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.22	6.2	-100.13	4	4	2	51	278.396	4	↓ MOL2 SDF SMILES Flexibase

70187468

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.22	6.19	-101.74	4	4	2	51	278.396	4	↓ MOL2 SDF SMILES Flexibase

70188283

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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	6.06	-104.67	4	4	2	51	298.814	4	↓ MOL2 SDF SMILES Flexibase

70189026

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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)	3.20	8.08	-96.28	3	4	2	40	292.423	5	↓ MOL2 SDF SMILES Flexibase

70189027

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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)	3.20	8.07	-97.85	3	4	2	40	292.423	5	↓ MOL2 SDF SMILES Flexibase

70189770

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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)	3.25	7.94	-100.74	3	4	2	40	312.841	5	↓ MOL2 SDF SMILES Flexibase

70190317

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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)	2.58	5.1	-47.32	2	4	1	38	277.388	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.58	7.23	-114.17	3	4	2	40	278.396	5	↓ MOL2 SDF SMILES Flexibase

70190318

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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)	2.58	5.11	-45.33	2	4	1	38	277.388	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.58	7.23	-112.85	3	4	2	40	278.396	5	↓ MOL2 SDF SMILES Flexibase

70190387

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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)	3.14	5.83	-35.58	2	4	1	38	291.415	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.14	7.43	-96.54	3	4	2	40	292.423	5	↓ MOL2 SDF SMILES Flexibase

70190388

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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)	3.14	5.08	-43.28	2	4	1	38	291.415	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.14	7.12	-107.41	3	4	2	40	292.423	5	↓ MOL2 SDF SMILES Flexibase

70193691

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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)	3.19	5.61	-47.06	2	4	1	38	311.833	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.19	7.75	-116.59	3	4	2	40	312.841	5	↓ MOL2 SDF SMILES Flexibase

70193693

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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)	3.19	5.63	-47.13	2	4	1	38	311.833	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.19	7.75	-116.57	3	4	2	40	312.841	5	↓ MOL2 SDF SMILES Flexibase

37324505

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.37	6.01	-131	4	4	2	51	298.814	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.37	6.28	-36.48	3	4	1	49	297.806	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.37	4.12	-50.19	3	4	1	49	297.806	3	↓ MOL2 SDF SMILES Flexibase

37324506

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.37	5.99	-131.83	4	4	2	51	298.814	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.37	5.64	-40.23	3	4	1	49	297.806	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.37	4.1	-51.32	3	4	1	49	297.806	3	↓ MOL2 SDF SMILES Flexibase

37324522

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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)	2.13	5.38	-129.12	4	4	2	51	284.787	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	5.04	-39.64	3	4	1	49	283.779	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	3.68	-54.38	3	4	1	49	283.779	3	↓ MOL2 SDF SMILES Flexibase

37324523

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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)	2.13	5.39	-129.37	4	4	2	51	284.787	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	5.66	-35.54	3	4	1	49	283.779	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	3.53	-50.86	3	4	1	49	283.779	3	↓ MOL2 SDF SMILES Flexibase

37324684

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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)	2.51	6.11	-130.79	4	4	2	51	343.265	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	6.38	-36.16	3	4	1	49	342.257	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	4.22	-50.12	3	4	1	49	342.257	3	↓ MOL2 SDF SMILES Flexibase

37324685

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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)	2.51	6.1	-131.6	4	4	2	51	343.265	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	5.75	-39.94	3	4	1	49	342.257	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	4.21	-51.16	3	4	1	49	342.257	3	↓ MOL2 SDF SMILES Flexibase

37324701

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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)	2.26	5.49	-128.99	4	4	2	51	329.238	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	5.14	-39.28	3	4	1	49	328.23	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	3.79	-54.16	3	4	1	49	328.23	3	↓ MOL2 SDF SMILES Flexibase

37324702

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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)	2.26	5.49	-129.21	4	4	2	51	329.238	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	5.77	-35.24	3	4	1	49	328.23	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	3.63	-50.72	3	4	1	49	328.23	3	↓ MOL2 SDF SMILES Flexibase

37325589

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.86	2.68	-51.69	3	4	1	49	263.361	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.86	4.43	-32.11	3	4	1	49	263.361	3	↓ MOL2 SDF SMILES Flexibase

37325590

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.86	3.63	-51.42	3	4	1	49	263.361	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.86	5.24	-33.13	3	4	1	49	263.361	3	↓ MOL2 SDF SMILES Flexibase

37325596

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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	3.74	-51.92	3	4	1	49	263.361	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.77	5.73	-34.6	3	4	1	49	263.361	3	↓ MOL2 SDF SMILES Flexibase

37325597

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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	3.59	-47.72	3	4	1	49	263.361	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.77	5.72	-34.57	3	4	1	49	263.361	3	↓ MOL2 SDF SMILES Flexibase

37325608

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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)	2.24	6.05	-127.68	4	4	2	51	278.396	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.24	6.31	-34.77	3	4	1	49	277.388	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.24	4.18	-47.93	3	4	1	49	277.388	3	↓ MOL2 SDF SMILES Flexibase

37325609

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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)	2.24	6.03	-126.77	4	4	2	51	278.396	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.24	6.32	-33.79	3	4	1	49	277.388	3	↓ MOL2 SDF SMILES Flexibase

37325610

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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)	2.24	6.05	-126.79	4	4	2	51	278.396	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.24	6.33	-33.89	3	4	1	49	277.388	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 35469
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 = 35469 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=35469&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": "35469"        

    });
</script>

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