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ZINC Item

Suppliers, Protomers, & Similar Substances

11816950

Analogs

11816951

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Popular Name: methyl methyl

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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)	3.31	2.63	-45.99	1	5	1	51	387.544	7	↓ MOL2 SDF SMILES Flexibase

11816951

Analogs

11816950

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Popular Name: methyl methyl

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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)	3.31	2.83	-39.86	1	5	1	51	387.544	7	↓ MOL2 SDF SMILES Flexibase

11817574

Analogs

11817575

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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)	2.84	2.98	-45.75	1	3	1	25	335.418	4	↓ MOL2 SDF SMILES Flexibase

11817575

Analogs

11817574

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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)	2.84	2.72	-41.77	1	3	1	25	335.418	4	↓ MOL2 SDF SMILES Flexibase

11838680

Analogs

11838682

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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	1.82	-48.16	1	3	1	25	369.501	5	↓ MOL2 SDF SMILES Flexibase

11838682

Analogs

11838680

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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	1.89	-49.27	1	3	1	25	369.501	5	↓ MOL2 SDF SMILES Flexibase

11840012

Analogs

11840014

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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)	2.30	-0.86	-46.77	2	4	1	45	331.48	3	↓ MOL2 SDF SMILES Flexibase

11840014

Analogs

11840012

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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)	2.30	-0.68	-39.59	2	4	1	45	331.48	3	↓ MOL2 SDF SMILES Flexibase

12005640

Analogs

12005642

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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)	4.63	2.29	-44.78	1	3	1	25	355.546	6	↓ MOL2 SDF SMILES Flexibase

12005642

Analogs

12005640

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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)	4.63	2.49	-38.37	1	3	1	25	355.546	6	↓ MOL2 SDF SMILES Flexibase

12030979

Analogs

12030982

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Popular Name: methyl methyl

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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)	2.02	3.4	-51.07	1	5	1	51	381.443	6	↓ MOL2 SDF SMILES Flexibase

12030982

Analogs

12030979

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Popular Name: methyl methyl

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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)	2.02	3.18	-43.44	1	5	1	51	381.443	6	↓ MOL2 SDF SMILES Flexibase

55042397

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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)	4.07	11.17	-39.25	1	2	1	8	335.462	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.07	10.52	-44.71	1	2	1	8	335.462	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.07	8.65	-3.67	0	2	0	6	334.454	4	↓ MOL2 SDF SMILES Flexibase

55042398

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)	4.07	10.8	-36.47	1	2	1	8	335.462	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.07	10.38	-46.16	1	2	1	8	335.462	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.07	8.34	-4.71	0	2	0	6	334.454	4	↓ MOL2 SDF SMILES Flexibase

55074357

Analogs

12111692
12111693

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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)	4.07	10.9	-39.67	1	2	1	8	377.421	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.07	8.44	-7.33	0	2	0	6	376.413	6	↓ MOL2 SDF SMILES Flexibase

55074360

Analogs

12111692
12111693

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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)	4.07	10.93	-38.98	1	2	1	8	377.421	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.07	8.46	-6.85	0	2	0	6	376.413	6	↓ MOL2 SDF SMILES Flexibase

55089967

Analogs

12193962
12193969

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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)	2.61	8.26	-36.03	1	2	1	8	281.37	2	↓ MOL2 SDF SMILES Flexibase

55089971

Analogs

12193962
12193969

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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)	2.61	8.13	-33.47	1	2	1	8	281.37	2	↓ MOL2 SDF SMILES Flexibase

55090997

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)	3.96	10.53	-42.64	1	2	1	8	359.431	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.96	7.98	-4.81	0	2	0	6	358.423	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.96	10.07	-37.84	1	2	1	8	359.431	6	↓ MOL2 SDF SMILES Flexibase

55091000

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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)	3.96	11.02	-37.9	1	2	1	8	359.431	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.96	8.48	-5.05	0	2	0	6	358.423	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.96	10.39	-35.38	1	2	1	8	359.431	6	↓ MOL2 SDF SMILES Flexibase

55118910

Analogs

12597860
12597863

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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)	3.43	10.95	-43.65	1	2	1	8	355.518	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.43	8.47	-5.67	0	2	0	6	354.51	6	↓ MOL2 SDF SMILES Flexibase

55118913

Analogs

12597860
12597863

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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)	3.43	10.85	-40.36	1	2	1	8	355.518	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.43	8.32	-5.67	0	2	0	6	354.51	6	↓ MOL2 SDF SMILES Flexibase

67434850

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)	0.76	5.29	-49.22	3	6	1	69	348.467	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.76	4.64	-52.76	3	6	1	69	348.467	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.76	7.34	-119.34	4	6	2	70	349.475	6	↓ MOL2 SDF SMILES Flexibase

67434855

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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)	0.76	5.17	-47.17	3	6	1	69	348.467	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.76	4.57	-54.78	3	6	1	69	348.467	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.76	7.26	-117.37	4	6	2	70	349.475	6	↓ MOL2 SDF SMILES Flexibase

67447031

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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)	3.34	11.13	-39.56	1	2	1	8	337.528	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.34	10.48	-41.29	1	2	1	8	337.528	6	↓ MOL2 SDF SMILES Flexibase

67447032

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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)	3.34	10.8	-39.23	1	2	1	8	337.528	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.34	10.36	-44.7	1	2	1	8	337.528	6	↓ MOL2 SDF SMILES Flexibase

67459462

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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	9.05	-41.84	1	5	1	43	361.506	5	↓ MOL2 SDF SMILES Flexibase

67459466

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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	9.03	-44.47	1	5	1	43	361.506	5	↓ MOL2 SDF SMILES Flexibase

67514633

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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)	3.62	11.45	-48.02	1	3	1	25	329.508	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.62	9.26	-10.04	0	3	0	24	328.5	3	↓ MOL2 SDF SMILES Flexibase

67514634

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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)	3.62	11.53	-48.83	1	3	1	25	329.508	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.62	9.5	-8.16	0	3	0	24	328.5	3	↓ MOL2 SDF SMILES Flexibase

67740695

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Popular Name: methyl methyl

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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)	2.30	6.66	-116.27	4	5	2	68	306.406	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.30	5.55	-80.44	2	5	0	69	304.39	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.30	4.55	-46.46	3	5	1	66	305.398	4	↓ MOL2 SDF SMILES Flexibase

67740697

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Popular Name: methyl methyl

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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)	2.30	6.65	-117.44	4	5	2	68	306.406	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.30	5.62	-75.94	2	5	0	69	304.39	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.30	4.61	-44.55	3	5	1	66	305.398	4	↓ MOL2 SDF SMILES Flexibase

67946685

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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	5.39	-44.89	2	3	1	29	297.369	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.37	7.52	-116.5	3	3	2	30	298.377	3	↓ MOL2 SDF SMILES Flexibase

67946687

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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	5.71	-44.88	2	3	1	29	297.369	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.37	7.62	-116.35	3	3	2	30	298.377	3	↓ MOL2 SDF SMILES Flexibase

67966174

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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)	2.48	10.3	-43.91	1	4	1	34	331.48	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	8.29	-13.39	0	4	0	33	330.472	4	↓ MOL2 SDF SMILES Flexibase

67966177

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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)	2.48	10.4	-50.5	1	4	1	34	331.48	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	8.53	-11.38	0	4	0	33	330.472	4	↓ MOL2 SDF SMILES Flexibase

67982710

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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)	2.08	5.81	-38.48	2	4	1	37	319.469	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.08	7.93	-100.9	3	4	2	38	320.477	5	↓ MOL2 SDF SMILES Flexibase

67982711

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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)	2.08	5.88	-37.48	2	4	1	37	319.469	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.08	7.94	-102.25	3	4	2	38	320.477	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 47610
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 = 47610 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=47610&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": "47610"        

    });
</script>

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