ZINC 12

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ZINC Item

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54956960

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one 2-methyl-1,3,8-triazaspiro[4.5]d…

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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)	-0.52	-0.33	-56.81	3	4	1	58	168.22	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.52	-1.65	-13.11	2	4	0	53	167.212	0	↓ MOL2 SDF SMILES Flexibase

55036193

Analogs

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Popular Name: 8-[(3R)-1-ethyl-6-oxo-piperidine-3-carbonyl]-2-isopentyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one 8-[(3R)-1-ethyl-6-oxo-piperidine…

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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)	1.44	6.2	-23.58	1	7	0	82	376.501	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.44	6.91	-52.51	2	7	1	84	377.509	5	↓ MOL2 SDF SMILES Flexibase

55036194

Analogs

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Popular Name: 8-[(3S)-1-ethyl-6-oxo-piperidine-3-carbonyl]-2-isopentyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one 8-[(3S)-1-ethyl-6-oxo-piperidine…

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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)	1.44	6.19	-23.59	1	7	0	82	376.501	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.44	6.9	-52.86	2	7	1	84	377.509	5	↓ MOL2 SDF SMILES Flexibase

55042013

Analogs

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Popular Name: 2-isopentyl-8-[4-(1H-pyrazol-4-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one 2-isopentyl-8-[4-(1H-pyrazol-4-y…

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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)	1.84	5.83	-24.2	2	7	0	90	359.474	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.84	6.54	-51.12	3	7	1	92	360.482	7	↓ MOL2 SDF SMILES Flexibase

55053455

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-isopentyl-8-[(2R)-spiro[2.4]heptane-2-carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one 2-isopentyl-8-[(2R)-spiro[2.4]he…

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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)	3.03	8.03	-18.1	1	5	0	62	345.487	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.03	8.74	-44.15	2	5	1	63	346.495	4	↓ MOL2 SDF SMILES Flexibase

55053458

Analogs

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Popular Name: 2-isopentyl-8-[(2S)-spiro[2.4]heptane-2-carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one 2-isopentyl-8-[(2S)-spiro[2.4]he…

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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)	3.03	7.93	-18.24	1	5	0	62	345.487	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.03	8.64	-45.58	2	5	1	63	346.495	4	↓ MOL2 SDF SMILES Flexibase

55061045

Analogs

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Popular Name: 8-(3-aminopropanoyl)-2-(phenoxymethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one 8-(3-aminopropanoyl)-2-(phenoxym…

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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)	-0.23	1.82	-68.67	4	7	1	99	331.396	5	↓ MOL2 SDF SMILES Flexibase

55073088

Analogs

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Popular Name: 8-[2-(4-methylphenoxy)acetyl]-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one 8-[2-(4-methylphenoxy)acetyl]-2-…

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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)	2.07	8.45	-22.96	1	6	0	71	377.444	4	↓ MOL2 SDF SMILES Flexibase

55073092

Analogs

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Popular Name: 8-[2-(3-methoxyphenoxy)acetyl]-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one 8-[2-(3-methoxyphenoxy)acetyl]-2…

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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)	1.65	7.07	-25.84	1	7	0	80	393.443	5	↓ MOL2 SDF SMILES Flexibase

55099282

Analogs

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Popular Name: 2-butyl-8-(2-ethylbutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one 2-butyl-8-(2-ethylbutanoyl)-1,3,…

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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)	3.09	5.86	-18.99	1	5	0	62	307.438	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.09	6.57	-44.88	2	5	1	63	308.446	6	↓ MOL2 SDF SMILES Flexibase

55099545

Analogs

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Popular Name: 8-[(4R)-2,2-dimethyltetrahydropyran-4-carbonyl]-2-isopentyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one 8-[(4R)-2,2-dimethyltetrahydropy…

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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	5.94	-20.67	1	6	0	71	363.502	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.50	6.64	-48.83	2	6	1	73	364.51	4	↓ MOL2 SDF SMILES Flexibase

55099548

Analogs

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Popular Name: 8-[(4S)-2,2-dimethyltetrahydropyran-4-carbonyl]-2-isopentyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one 8-[(4S)-2,2-dimethyltetrahydropy…

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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	5.9	-20.07	1	6	0	71	363.502	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.50	6.61	-48.19	2	6	1	73	364.51	4	↓ MOL2 SDF SMILES Flexibase

55099681

Analogs

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Popular Name: 8-(1-ethylpyrazole-4-carbonyl)-2-(2-methylthiazol-4-yl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one 8-(1-ethylpyrazole-4-carbonyl)-2…

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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)	-1.18	2.9	-18.47	1	8	0	92	372.454	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.18	2.02	-50.54	0	8	-1	95	371.446	3	↓ MOL2 SDF SMILES Flexibase

55107512

Analogs

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Popular Name: 2-isopentyl-8-[3-(2-oxo-1-piperidyl)propanoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one 2-isopentyl-8-[3-(2-oxo-1-piperi…

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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)	1.47	6.47	-22.91	1	7	0	82	376.501	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.47	7.18	-49.46	2	7	1	84	377.509	6	↓ MOL2 SDF SMILES Flexibase

65500738

Analogs

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Popular Name: 2-(dimethylamino)-8-[2-(dimethylamino)-5,6-dimethyl-pyrimidin-4-yl]-1,3,8-triazaspiro[4.5]dec-1-en-4 2-(dimethylamino)-8-[2-(dimethyl…

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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)	1.38	9.7	-20.77	1	8	0	77	345.451	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.38	10.78	-39.29	2	8	1	79	346.459	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.38	11	-74	3	8	2	80	347.467	3	↓ MOL2 SDF SMILES Flexibase

55118992

Analogs

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Popular Name: 8-[(3R)-1-ethyl-3-methyl-piperidine-3-carbonyl]-2-isopentyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one 8-[(3R)-1-ethyl-3-methyl-piperid…

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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)	2.36	7.67	-58.77	2	6	1	66	377.553	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.36	8.38	-101.54	3	6	2	68	378.561	5	↓ MOL2 SDF SMILES Flexibase

55118994

Analogs

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Popular Name: 8-[(3S)-1-ethyl-3-methyl-piperidine-3-carbonyl]-2-isopentyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one 8-[(3S)-1-ethyl-3-methyl-piperid…

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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)	2.36	7.74	-47.3	2	6	1	66	377.553	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.36	8.44	-93.13	3	6	2	68	378.561	5	↓ MOL2 SDF SMILES Flexibase

55119235

Analogs

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Popular Name: 8-(7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl)-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en- 8-(7-isopropyl-[1,2,4]triazolo[1…

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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)	0.74	7.62	-19.5	1	9	0	105	355.402	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.74	8.73	-43.77	2	9	1	106	356.41	2	↓ MOL2 SDF SMILES Flexibase

55119338

Analogs

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Popular Name: 8-[2-[(2S,6R)-2,6-dimethyl-1-piperidyl]acetyl]-2-isopentyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one 8-[2-[(2S,6R)-2,6-dimethyl-1-pip…

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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)	2.54	8.05	-48.78	2	6	1	66	377.553	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.54	5.92	-17.92	1	6	0	65	376.545	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.54	8.76	-90.3	3	6	2	68	378.561	5	↓ MOL2 SDF SMILES Flexibase

55119641

Analogs

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Popular Name: 2-[(3-fluorophenoxy)methyl]-8-(2-methylpyrazole-3-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one 2-[(3-fluorophenoxy)methyl]-8-(2…

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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)	1.24	4.26	-28.91	1	8	0	89	385.399	4	↓ MOL2 SDF SMILES Flexibase

55154212

Analogs

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Popular Name: 8-[2-(2,5-dimethylthiazol-4-yl)acetyl]-2-(m-tolyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one 8-[2-(2,5-dimethylthiazol-4-yl)a…

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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)	1.27	6.99	-24.16	1	6	0	75	396.516	3	↓ MOL2 SDF SMILES Flexibase

55154545

Analogs

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Popular Name: 8-(2,5-dimethylfuran-3-carbonyl)-2-isobutyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one 8-(2,5-dimethylfuran-3-carbonyl)…

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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)	1.30	6.3	-19.47	1	6	0	75	331.416	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.30	6.53	-44.62	2	6	1	77	332.424	3	↓ MOL2 SDF SMILES Flexibase

55413683

Analogs

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Popular Name: 2-ethyl-8-[(2R)-2-(1-oxoisoindolin-2-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one 2-ethyl-8-[(2R)-2-(1-oxoisoindol…

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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)	1.41	7.86	-30.89	1	7	0	82	382.464	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.41	8.55	-57.14	2	7	1	84	383.472	4	↓ MOL2 SDF SMILES Flexibase

55413684

Analogs

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Popular Name: 2-ethyl-8-[(2S)-2-(1-oxoisoindolin-2-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one 2-ethyl-8-[(2S)-2-(1-oxoisoindol…

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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)	1.41	7.69	-30.93	1	7	0	82	382.464	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.41	8.38	-56.65	2	7	1	84	383.472	4	↓ MOL2 SDF SMILES Flexibase

55413797

Analogs

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Popular Name: N-cycloheptyl-2-(2-cyclopropyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)-2-oxo-acetamide N-cycloheptyl-2-(2-cyclopropyl-4…

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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)	1.40	4	-14.55	2	7	0	91	360.458	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.40	5.05	-36	3	7	1	92	361.466	3	↓ MOL2 SDF SMILES Flexibase

55414065

Analogs

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Popular Name: 2-cyclopropyl-8-[2-(2,3-dimethylphenoxy)acetyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one 2-cyclopropyl-8-[2-(2,3-dimethyl…

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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	7.49	-22.62	1	6	0	71	355.438	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.37	8.54	-46.66	2	6	1	73	356.446	4	↓ MOL2 SDF SMILES Flexibase

55575486

Analogs

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Popular Name: 8-(6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-isopropyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one 8-(6-amino-1H-pyrazolo[3,4-d]pyr…

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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)	0.52	3.55	-20.13	4	9	0	125	328.38	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.52	4.75	-53.95	5	9	1	127	329.388	2	↓ MOL2 SDF SMILES Flexibase

55575682

Analogs

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Popular Name: 2-[(3-fluorophenoxy)methyl]-8-(pyridazine-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one 2-[(3-fluorophenoxy)methyl]-8-(p…

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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)	-0.14	3.73	-28.17	1	8	0	97	383.383	4	↓ MOL2 SDF SMILES Flexibase

55575862

Analogs

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Popular Name: 8-(6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-cyclopropyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one 8-(6-amino-1H-pyrazolo[3,4-d]pyr…

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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)	0.27	3.45	-13.31	4	9	0	125	326.364	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.27	4.72	-45.17	5	9	1	127	327.372	2	↓ MOL2 SDF SMILES Flexibase

55576112

Analogs

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Popular Name: N-[(1R)-1-(2-butyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carbonyl)-2-methyl-propyl]acetamide N-[(1R)-1-(2-butyl-4-oxo-1,3,8-t…

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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)	1.21	3.57	-18.56	2	7	0	91	350.463	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.21	4.65	-45.36	3	7	1	92	351.471	6	↓ MOL2 SDF SMILES Flexibase

55576114

Analogs

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Popular Name: N-[(1S)-1-(2-butyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carbonyl)-2-methyl-propyl]acetamide N-[(1S)-1-(2-butyl-4-oxo-1,3,8-t…

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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)	1.21	3.87	-20.22	2	7	0	91	350.463	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.21	4.76	-46	3	7	1	92	351.471	6	↓ MOL2 SDF SMILES Flexibase

55576202

Analogs

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Popular Name: 8-(3-chloro-5-fluoro-benzoyl)-2-isopentyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one 8-(3-chloro-5-fluoro-benzoyl)-2-…

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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)	2.95	7.35	-18.13	1	5	0	62	379.863	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.95	8.06	-45.74	2	5	1	63	380.871	4	↓ MOL2 SDF SMILES Flexibase

67540527

Analogs

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Popular Name: 2-amino-8-[2-[(3-fluorophenoxy)methyl]oxazole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one 2-amino-8-[2-[(3-fluorophenoxy)m…

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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)	0.68	2.53	-20.78	3	9	0	123	387.371	4	↓ MOL2 SDF SMILES Flexibase

67740952

Analogs

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Popular Name: 8-[2-[(3-fluorophenoxy)methyl]oxazole-4-carbonyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one 8-[2-[(3-fluorophenoxy)methyl]ox…

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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)	1.66	2.88	-22.89	1	8	0	97	386.383	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.66	4	-46.67	2	8	1	99	387.391	4	↓ MOL2 SDF SMILES Flexibase

67946402

Analogs

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Popular Name: 8-(6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one 8-(6-amino-1H-pyrazolo[3,4-d]pyr…

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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)	0.32	5.31	-20.22	4	9	0	125	362.397	2	↓ MOL2 SDF SMILES Flexibase

67956514

Analogs

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Popular Name: 2-amino-8-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one 2-amino-8-[5-(phenoxymethyl)-1H-…

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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)	0.64	3.37	-24.11	4	9	0	126	368.397	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 373583
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 = 373583 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=373583&filter.purchasability=annotated

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<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": "373583"        

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