ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

62977252

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)	5.48	11.51	-46.19	1	5	47	433.572	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.48	11.4	-8.21	0	5	46	432.564	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.48	14.53	-104.88	2	5	48	434.58	5	↓ MOL2 SDF SMILES Flexibase

41586732

Analogs

41586733
41587374
41587492
41587555
41588055

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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)	5.07	9.78	-7.28	0	4	0	43	375.468	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.07	12.8	-44.77	1	4	1	44	376.476	2	↓ MOL2 SDF SMILES Flexibase

41586772

Analogs

41586773

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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)	4.79	9.18	-7.31	0	4	0	43	379.431	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.79	12.18	-45.37	1	4	1	44	380.439	2	↓ MOL2 SDF SMILES Flexibase

41586805

Analogs

41586806

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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	9.63	-6.76	0	4	0	43	395.886	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.30	12.63	-44.89	1	4	1	44	396.894	2	↓ MOL2 SDF SMILES Flexibase

41586841

Analogs

41586842
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)	5.91	10.07	-5.4	0	4	0	43	430.331	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.91	13.06	-44.82	1	4	1	44	431.339	2	↓ MOL2 SDF SMILES Flexibase

41586881

Analogs

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)	5.25	9.55	-7.05	0	4	0	43	395.886	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.25	12.55	-45.59	1	4	1	44	396.894	2	↓ MOL2 SDF SMILES Flexibase

41586920

Analogs

41586921

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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)	4.74	9.17	-7.48	0	4	0	43	379.431	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.74	12.17	-46.11	1	4	1	44	380.439	2	↓ MOL2 SDF SMILES Flexibase

41586951

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)	4.63	8.49	-8.55	0	5	0	52	391.467	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.63	11.49	-46.13	1	5	1	53	392.475	3	↓ MOL2 SDF SMILES Flexibase

41587051

Analogs

41587052
41587077
41587078

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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)	4.27	8.35	-10.03	0	6	0	61	421.493	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.27	11.35	-48.59	1	6	1	62	422.501	4	↓ MOL2 SDF SMILES Flexibase

41587077

Analogs

41587078
41587051
41587052

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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)	4.25	8.21	-11.09	0	7	0	70	451.519	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.25	11.19	-50.76	1	7	1	72	452.527	5	↓ MOL2 SDF SMILES Flexibase

41587117

Analogs

41587118

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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)	5.37	9.61	-8.56	0	4	0	43	413.876	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.37	12.61	-46.45	1	4	1	44	414.884	2	↓ MOL2 SDF SMILES Flexibase

41587154

Analogs

41587155
41587414
41587415
41586952
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)	4.66	7.8	-8.95	0	6	0	61	421.493	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.66	10.79	-46.87	1	6	1	62	422.501	4	↓ MOL2 SDF SMILES Flexibase

41587184

Analogs

41587185

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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)	4.66	7.77	-9.91	0	6	0	61	421.493	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.66	10.77	-47.02	1	6	1	62	422.501	4	↓ MOL2 SDF SMILES Flexibase

41587219

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)	6.14	11.03	-6.87	0	4	0	43	403.522	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.14	14.03	-44.43	1	4	1	44	404.53	3	↓ MOL2 SDF SMILES Flexibase

41587259

Analogs

41587260

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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)	4.56	9.82	-9.4	0	7	0	89	406.438	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.56	12.81	-49.65	1	7	1	90	407.446	3	↓ MOL2 SDF SMILES Flexibase

41587298

Analogs

41587299

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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)	4.79	9.77	-9.51	0	6	0	69	419.477	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.79	12.76	-48.67	1	6	1	70	420.485	4	↓ MOL2 SDF SMILES Flexibase

41587334

Analogs

41587335
41586881
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)	5.88	9.99	-7.52	0	4	0	43	430.331	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.88	12.99	-45.32	1	4	1	44	431.339	2	↓ MOL2 SDF SMILES Flexibase

41587374

Analogs

41587375
41587492
41587493
41587555
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)	5.06	9.34	-8.05	0	5	0	52	405.494	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.06	12.36	-45.93	1	5	1	53	406.502	4	↓ MOL2 SDF SMILES Flexibase

41587414

Analogs

41587415
41586952
41587154
41586951
41587155

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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)	5.01	9.4	-8.38	0	5	0	52	405.494	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.01	12.42	-45.87	1	5	1	53	406.502	4	↓ MOL2 SDF SMILES Flexibase

41587492

Analogs

41587493
41587555
41587556
41587822
41588055

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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)	4.68	8.43	-8.19	0	5	0	52	391.467	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.68	11.42	-46.04	1	5	1	53	392.475	3	↓ MOL2 SDF SMILES Flexibase

41587522

Analogs

41587523

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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)	4.66	8.41	-9.26	0	5	0	52	391.467	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.66	11.41	-46.24	1	5	1	53	392.475	3	↓ MOL2 SDF SMILES Flexibase

41587555

Analogs

41587556
41587822
41588055
41586732
41587374

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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	9.11	-7.24	0	4	0	43	361.441	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.62	12.11	-44.78	1	4	1	44	362.449	2	↓ MOL2 SDF SMILES Flexibase

41587583

Analogs

41587584
41588419
41588472

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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)	4.25	7.69	-11.05	0	7	0	70	451.519	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.25	10.68	-49.11	1	7	1	72	452.527	5	↓ MOL2 SDF SMILES Flexibase

41587612

Analogs

41587613

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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)	5.42	9.11	-8.04	0	5	0	52	470.363	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.42	12.1	-45.43	1	5	1	53	471.371	3	↓ MOL2 SDF SMILES Flexibase

41587645

Analogs

41587646

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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)	5.38	9.64	-6.92	0	4	0	43	440.337	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.38	12.64	-45.61	1	4	1	44	441.345	2	↓ MOL2 SDF SMILES Flexibase

41587685

Analogs

41587686

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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	9.18	-6.81	0	4	0	43	379.431	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.76	12.18	-45.69	1	4	1	44	380.439	2	↓ MOL2 SDF SMILES Flexibase

41587721

Analogs

41587722

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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)	5.28	9.63	-6.42	0	4	0	43	395.886	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.28	12.63	-45.04	1	4	1	44	396.894	2	↓ MOL2 SDF SMILES Flexibase

41587757

Analogs

41587758

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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)	5.41	9.73	-6.34	0	4	0	43	440.337	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.41	12.73	-45.01	1	4	1	44	441.345	2	↓ MOL2 SDF SMILES Flexibase

41587822

Analogs

41587824
41587374
41587492
41587555

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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)	5.05	9.76	-6.99	0	4	0	43	375.468	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.05	12.79	-44.8	1	4	1	44	376.476	2	↓ MOL2 SDF SMILES Flexibase

41587901

Analogs

41587903
41658623

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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)	5.02	9.66	-7.15	0	4	0	43	375.468	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.02	12.68	-44.85	1	4	1	44	376.476	2	↓ MOL2 SDF SMILES Flexibase

41588055

Analogs

41588057
41586732
41586733
41587374
41587492

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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)	5.54	10.54	-7.02	0	4	0	43	389.495	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.54	13.56	-44.59	1	4	1	44	390.503	3	↓ MOL2 SDF SMILES Flexibase

41588129

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)	6.33	11.43	-6.89	0	4	0	43	417.549	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.33	14.43	-44.36	1	4	1	44	418.557	3	↓ MOL2 SDF SMILES Flexibase

41588205

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)	4.58	9.83	-9.85	0	7	0	89	406.438	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.58	12.82	-49.48	1	7	1	90	407.446	3	↓ MOL2 SDF SMILES Flexibase

41588274

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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)	5.43	9.74	-6.62	0	4	0	43	440.337	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.43	12.73	-44.91	1	4	1	44	441.345	2	↓ MOL2 SDF SMILES Flexibase

41588345

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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)	5.91	10.09	-7.82	0	4	0	43	430.331	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.91	13.09	-45.73	1	4	1	44	431.339	2	↓ MOL2 SDF SMILES Flexibase

41588419

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41587583

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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)	4.44	8.49	-9.26	0	6	0	61	421.493	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.44	11.48	-48.33	1	6	1	62	422.501	4	↓ MOL2 SDF SMILES Flexibase

41588472

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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)	4.45	8.45	-9.71	0	7	0	70	451.519	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.45	11.45	-49.04	1	7	1	72	452.527	5	↓ MOL2 SDF SMILES Flexibase

41589370

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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)	4.73	9.51	-8.62	0	5	0	46	404.51	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.73	12.53	-45.27	1	5	1	47	405.518	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.73	13.28	-108	2	5	0	48	406.526	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 325178
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 = 325178 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=325178&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": "325178"        

    });
</script>

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