ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

62977253

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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.98	11.99	-46.09	1	5	47	447.599	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.98	14.99	-107.87	2	5	48	448.607	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.98	11.88	-8.16	0	5	46	446.591	5	↓ MOL2 SDF SMILES Flexibase

41586733

Analogs

41587375
41587493
41587556
41588055
41588057

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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)	5.58	10.25	-7.2	0	4	0	43	389.495	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.58	13.25	-45.18	1	4	1	44	390.503	2	↓ MOL2 SDF SMILES Flexibase

41586773

Analogs

41586772

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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)	5.29	9.65	-7.23	0	4	0	43	393.458	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.29	12.65	-45.8	1	4	1	44	394.466	2	↓ MOL2 SDF SMILES Flexibase

41586806

Analogs

41586805

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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)	5.81	10.11	-6.73	0	4	0	43	409.913	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.81	13.1	-45.29	1	4	1	44	410.921	2	↓ MOL2 SDF SMILES Flexibase

41586842

Analogs

41587335
41586841

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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)	6.41	10.54	-5.39	0	4	0	43	444.358	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.41	13.53	-45.31	1	4	1	44	445.366	2	↓ MOL2 SDF SMILES Flexibase

41586882

Analogs

41587335
41586881

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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)	5.76	10.03	-6.99	0	4	0	43	409.913	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.76	13.02	-46.05	1	4	1	44	410.921	2	↓ MOL2 SDF SMILES Flexibase

41586921

Analogs

41586920

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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)	5.25	9.65	-7.5	0	4	0	43	393.458	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.25	12.64	-46.56	1	4	1	44	394.466	2	↓ MOL2 SDF SMILES Flexibase

41586952

Analogs

41587154
41587155
41587414
41587415
41586951

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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)	5.14	8.97	-8.65	0	5	0	52	405.494	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.14	11.96	-46.49	1	5	1	53	406.502	3	↓ MOL2 SDF SMILES Flexibase

41587052

Analogs

41587077
41587078
41587051

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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)	4.78	8.83	-9.96	0	6	0	61	435.52	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.78	11.82	-49.01	1	6	1	62	436.528	4	↓ MOL2 SDF SMILES Flexibase

41587078

Analogs

41587051
41587052
41587077

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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)	4.76	8.69	-11.05	0	7	0	70	465.546	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.76	11.65	-51.21	1	7	1	72	466.554	5	↓ MOL2 SDF SMILES Flexibase

41587118

Analogs

41587117

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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)	5.88	10.08	-8.54	0	4	0	43	427.903	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.88	13.08	-46.81	1	4	1	44	428.911	2	↓ MOL2 SDF SMILES Flexibase

41587155

Analogs

41587414
41586952
41587154

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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)	5.17	8.28	-8.91	0	6	0	61	435.52	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.17	11.26	-47.3	1	6	1	62	436.528	4	↓ MOL2 SDF SMILES Flexibase

41587185

Analogs

41587184

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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)	5.17	8.24	-9.79	0	6	0	61	435.52	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.17	11.24	-47.37	1	6	1	62	436.528	4	↓ MOL2 SDF SMILES Flexibase

41587220

Analogs

41588129
41588131
41587219

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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)	6.64	11.51	-6.83	0	4	0	43	417.549	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.64	14.5	-44.91	1	4	1	44	418.557	3	↓ MOL2 SDF SMILES Flexibase

41587260

Analogs

41587259

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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)	5.06	10.28	-9.38	0	7	0	89	420.465	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.06	13.28	-50.09	1	7	1	90	421.473	3	↓ MOL2 SDF SMILES Flexibase

41587299

Analogs

41587298

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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)	5.30	10.25	-9.48	0	6	0	69	433.504	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.30	13.23	-49.07	1	6	1	70	434.512	4	↓ MOL2 SDF SMILES Flexibase

41587335

Analogs

41586842
41586882
41587334

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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)	6.39	10.47	-7.51	0	4	0	43	444.358	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.39	13.46	-45.61	1	4	1	44	445.366	2	↓ MOL2 SDF SMILES Flexibase

41587375

Analogs

41587492
41587493
41587555
41587556
41587824

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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)	5.56	9.82	-7.95	0	5	0	52	419.521	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.56	12.82	-46.29	1	5	1	53	420.529	4	↓ MOL2 SDF SMILES Flexibase

41587415

Analogs

41586952
41587154
41587414

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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)	5.51	9.88	-8.39	0	5	0	52	419.521	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.51	12.88	-46.32	1	5	1	53	420.529	4	↓ MOL2 SDF SMILES Flexibase

41587493

Analogs

41587555
41587556
41587824
41588057
41586733

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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)	5.19	8.9	-8.22	0	5	0	52	405.494	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.19	11.89	-46.45	1	5	1	53	406.502	3	↓ MOL2 SDF SMILES Flexibase

41587523

Analogs

41587522

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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)	5.16	8.89	-9.2	0	5	0	52	405.494	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.16	11.88	-46.69	1	5	1	53	406.502	3	↓ MOL2 SDF SMILES Flexibase

41587556

Analogs

41587824
41588057
41586733
41587374
41587375

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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)	5.13	9.59	-7.21	0	4	0	43	375.468	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.13	12.58	-45.18	1	4	1	44	376.476	2	↓ MOL2 SDF SMILES Flexibase

41587584

Analogs

41587583

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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)	4.76	8.17	-11.07	0	7	0	70	465.546	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.76	11.15	-49.59	1	7	1	72	466.554	5	↓ MOL2 SDF SMILES Flexibase

41587613

Analogs

41587612

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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)	5.92	9.58	-8.04	0	5	0	52	484.39	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.92	12.57	-45.76	1	5	1	53	485.398	3	↓ MOL2 SDF SMILES Flexibase

41587646

Analogs

41587645

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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)	5.89	10.12	-6.87	0	4	0	43	454.364	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.89	13.11	-46.12	1	4	1	44	455.372	2	↓ MOL2 SDF SMILES Flexibase

41587686

Analogs

41587685

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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)	5.27	9.65	-6.74	0	4	0	43	393.458	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.27	12.65	-46.06	1	4	1	44	394.466	2	↓ MOL2 SDF SMILES Flexibase

41587722

Analogs

41587721

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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)	5.78	10.11	-6.4	0	4	0	43	409.913	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.78	13.1	-45.48	1	4	1	44	410.921	2	↓ MOL2 SDF SMILES Flexibase

41587758

Analogs

41587757

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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)	5.91	10.21	-6.36	0	4	0	43	454.364	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.91	13.2	-45.43	1	4	1	44	455.372	2	↓ MOL2 SDF SMILES Flexibase

41587824

Analogs

41587375
41587493
41587556
41587822

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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)	5.55	10.24	-7.01	0	4	0	43	389.495	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.55	13.24	-45.18	1	4	1	44	390.503	2	↓ MOL2 SDF SMILES Flexibase

41587903

Analogs

41587901

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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)	5.53	10.14	-7.08	0	4	0	43	389.495	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.53	13.14	-45.26	1	4	1	44	390.503	2	↓ MOL2 SDF SMILES Flexibase

41588057

Analogs

41586732
41586733
41587375
41587493
41587556

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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)	6.04	11.02	-6.95	0	4	0	43	403.522	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.04	14.02	-44.9	1	4	1	44	404.53	3	↓ MOL2 SDF SMILES Flexibase

41588131

Analogs

41587220

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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)	6.84	11.91	-6.81	0	4	0	43	431.576	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.84	14.9	-44.8	1	4	1	44	432.584	3	↓ MOL2 SDF SMILES Flexibase

41588207

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)	5.09	10.29	-9.76	0	7	0	89	420.465	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.09	13.29	-49.96	1	7	1	90	421.473	3	↓ MOL2 SDF SMILES Flexibase

41588276

Analogs

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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)	5.94	10.2	-6.68	0	4	0	43	454.364	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.94	13.2	-45.32	1	4	1	44	455.372	2	↓ MOL2 SDF SMILES Flexibase

41588347

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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)	6.41	10.57	-7.82	0	4	0	43	444.358	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.41	13.55	-46.07	1	4	1	44	445.366	2	↓ MOL2 SDF SMILES Flexibase

41588421

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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)	4.95	8.96	-9.24	0	6	0	61	435.52	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.95	11.95	-48.66	1	6	1	62	436.528	4	↓ MOL2 SDF SMILES Flexibase

41588474

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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)	4.96	8.93	-9.67	0	7	0	70	465.546	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.96	11.91	-49.53	1	7	1	72	466.554	5	↓ MOL2 SDF SMILES Flexibase

41589372

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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)	5.23	10	-8.63	0	5	0	46	418.537	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.23	13	-45.62	1	5	1	47	419.545	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.23	13.75	-107.63	2	5	0	48	420.553	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 325179
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 = 325179 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=325179&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": "325179"        

    });
</script>

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