ZINC 12

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ZINC Item

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65496528

Analogs

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Popular Name: [(4R)-spiro[azepane-4,2'-chromene]-1-yl]-[2-(1,2,4-triazol-4-yl)-4-pyridyl]methanone [(4R)-spiro[azepane-4,2'-chromen…

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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)	1.95	13.08	-14.47	0	7	0	73	387.443	2	↓ MOL2 SDF SMILES Flexibase

65496534

Analogs

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Popular Name: [(4S)-spiro[azepane-4,2'-chromene]-1-yl]-[2-(1,2,4-triazol-4-yl)-4-pyridyl]methanone [(4S)-spiro[azepane-4,2'-chromen…

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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)	1.95	13.3	-16.43	0	7	0	73	387.443	2	↓ MOL2 SDF SMILES Flexibase

65503023

Analogs

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Popular Name: 4,6-dimethyl-5-[(4R)-spiro[azepane-4,2'-chromene]-1-carbonyl]pyran-2-one 4,6-dimethyl-5-[(4R)-spiro[azepa…

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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)	2.97	11.21	-11.46	0	5	0	60	365.429	1	↓ MOL2 SDF SMILES Flexibase

65503028

Analogs

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Popular Name: 4,6-dimethyl-5-[(4S)-spiro[azepane-4,2'-chromene]-1-carbonyl]pyran-2-one 4,6-dimethyl-5-[(4S)-spiro[azepa…

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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)	2.97	11.51	-12.11	0	5	0	60	365.429	1	↓ MOL2 SDF SMILES Flexibase

65505165

Analogs

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Popular Name: (4R)-N-(2,4-difluorophenyl)spiro[azepane-4,2'-chromene]-1-carboxamide (4R)-N-(2,4-difluorophenyl)spiro…

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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)	4.72	10.84	-6.86	1	4	0	42	370.399	1	↓ MOL2 SDF SMILES Flexibase

65505167

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-(2,4-difluorophenyl)spiro[azepane-4,2'-chromene]-1-carboxamide (4S)-N-(2,4-difluorophenyl)spiro…

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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)	4.72	11.06	-6.14	1	4	0	42	370.399	1	↓ MOL2 SDF SMILES Flexibase

65505677

Analogs

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Popular Name: 3-(4-methyl-1,2,4-triazol-3-yl)-1-[(4R)-spiro[azepane-4,2'-chromene]-1-yl]propan-1-one 3-(4-methyl-1,2,4-triazol-3-yl)-…

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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)	2.14	11.72	-15.56	0	6	0	60	352.438	3	↓ MOL2 SDF SMILES Flexibase

65505681

Analogs

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Popular Name: 3-(4-methyl-1,2,4-triazol-3-yl)-1-[(4S)-spiro[azepane-4,2'-chromene]-1-yl]propan-1-one 3-(4-methyl-1,2,4-triazol-3-yl)-…

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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)	2.14	11.85	-16.16	0	6	0	60	352.438	3	↓ MOL2 SDF SMILES Flexibase

65508027

Analogs

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Popular Name: [(3R)-5-amino-3H-1,2,4-triazol-3-yl]-[(4R)-spiro[azepane-4,2'-chromene]-1-yl]methanone [(3R)-5-amino-3H-1,2,4-triazol-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)	1.51	8.09	-12.82	3	7	0	97	325.372	1	↓ MOL2 SDF SMILES Flexibase

65508029

Analogs

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Popular Name: [(3R)-5-amino-3H-1,2,4-triazol-3-yl]-[(4S)-spiro[azepane-4,2'-chromene]-1-yl]methanone [(3R)-5-amino-3H-1,2,4-triazol-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)	1.51	8.29	-12.63	3	7	0	97	325.372	1	↓ MOL2 SDF SMILES Flexibase

65508113

Analogs

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Popular Name: (4R)-1-[(5-cyclopropyl-1-methyl-pyrazol-4-yl)methyl]spiro[azepane-4,2'-chromene] (4R)-1-[(5-cyclopropyl-1-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)	3.48	12.06	-39.44	1	4	1	31	350.486	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.48	10.11	-7.38	0	4	0	30	349.478	3	↓ MOL2 SDF SMILES Flexibase

65508115

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-[(5-cyclopropyl-1-methyl-pyrazol-4-yl)methyl]spiro[azepane-4,2'-chromene] (4S)-1-[(5-cyclopropyl-1-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)	3.48	12.03	-36.12	1	4	1	31	350.486	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.48	10.18	-6.66	0	4	0	30	349.478	3	↓ MOL2 SDF SMILES Flexibase

65508699

Analogs

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Popular Name: (4R)-1-isopropylsulfonylspiro[azepane-4,2'-chromene] (4R)-1-isopropylsulfonylspiro[az…

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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)	3.23	8.02	-14.94	0	4	0	47	321.442	2	↓ MOL2 SDF SMILES Flexibase

65508701

Analogs

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Popular Name: (4S)-1-isopropylsulfonylspiro[azepane-4,2'-chromene] (4S)-1-isopropylsulfonylspiro[az…

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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)	3.23	7.91	-13.59	0	4	0	47	321.442	2	↓ MOL2 SDF SMILES Flexibase

65525938

Analogs

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Popular Name: 3-(2-ethylimidazol-1-yl)-1-[(4R)-spiro[azepane-4,2'-chromene]-1-yl]propan-1-one 3-(2-ethylimidazol-1-yl)-1-[(4R)…

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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)	3.05	12.19	-34.81	1	5	1	49	366.485	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.05	11.84	-10.74	0	5	0	47	365.477	4	↓ MOL2 SDF SMILES Flexibase

65525939

Analogs

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Popular Name: 3-(2-ethylimidazol-1-yl)-1-[(4S)-spiro[azepane-4,2'-chromene]-1-yl]propan-1-one 3-(2-ethylimidazol-1-yl)-1-[(4S)…

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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)	3.05	12.32	-36.23	1	5	1	49	366.485	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.05	11.96	-11.64	0	5	0	47	365.477	4	↓ MOL2 SDF SMILES Flexibase

65526775

Analogs

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Popular Name: 1-[3-oxo-3-[(4R)-spiro[azepane-4,2'-chromene]-1-yl]propyl]pyrimidine-2,4-dione 1-[3-oxo-3-[(4R)-spiro[azepane-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)	1.46	8.14	-17.64	1	7	0	84	381.432	3	↓ MOL2 SDF SMILES Flexibase

65526777

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-oxo-3-[(4S)-spiro[azepane-4,2'-chromene]-1-yl]propyl]pyrimidine-2,4-dione 1-[3-oxo-3-[(4S)-spiro[azepane-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)	1.46	8.34	-19.11	1	7	0	84	381.432	3	↓ MOL2 SDF SMILES Flexibase

65527755

Analogs

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Popular Name: [2-(methylamino)-3-pyridyl]-[(4R)-spiro[azepane-4,2'-chromene]-1-yl]methanone [2-(methylamino)-3-pyridyl]-[(4R…

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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)	2.59	9.2	-9.5	1	5	0	54	349.434	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.59	9.57	-37.05	2	5	1	56	350.442	2	↓ MOL2 SDF SMILES Flexibase

65527757

Analogs

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Popular Name: [2-(methylamino)-3-pyridyl]-[(4S)-spiro[azepane-4,2'-chromene]-1-yl]methanone [2-(methylamino)-3-pyridyl]-[(4S…

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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)	2.59	9.38	-9.89	1	5	0	54	349.434	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.59	9.73	-38.01	2	5	1	56	350.442	2	↓ MOL2 SDF SMILES Flexibase

65530183

Analogs

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Popular Name: 6-chloro-2-[2-oxo-2-[(4R)-spiro[azepane-4,2'-chromene]-1-yl]ethyl]pyridazin-3-one 6-chloro-2-[2-oxo-2-[(4R)-spiro[…

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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)	3.06	9.05	-14.18	0	6	0	64	385.851	2	↓ MOL2 SDF SMILES Flexibase

65530186

Analogs

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Popular Name: 6-chloro-2-[2-oxo-2-[(4S)-spiro[azepane-4,2'-chromene]-1-yl]ethyl]pyridazin-3-one 6-chloro-2-[2-oxo-2-[(4S)-spiro[…

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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)	3.06	9.24	-15.1	0	6	0	64	385.851	2	↓ MOL2 SDF SMILES Flexibase

65530999

Analogs

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Popular Name: 1-[2-oxo-2-[(4R)-spiro[azepane-4,2'-chromene]-1-yl]ethyl]pyrrolidin-2-one 1-[2-oxo-2-[(4R)-spiro[azepane-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)	2.19	9.44	-15.32	0	5	0	50	340.423	2	↓ MOL2 SDF SMILES Flexibase

65531001

Analogs

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Popular Name: 1-[2-oxo-2-[(4S)-spiro[azepane-4,2'-chromene]-1-yl]ethyl]pyrrolidin-2-one 1-[2-oxo-2-[(4S)-spiro[azepane-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)	2.19	9.64	-16.13	0	5	0	50	340.423	2	↓ MOL2 SDF SMILES Flexibase

65531197

Analogs

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Popular Name: 3-(2,5-dioxo-1-pyrrolidinyl)benzoic acid 3-(2,5-dioxo-1-pyrrolidinyl)benz…

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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)	4.08	11.15	-45.16	2	3	1	34	360.477	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.08	9.28	-10	1	3	0	33	359.469	2	↓ MOL2 SDF SMILES Flexibase

65531200

Analogs

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Popular Name: 3-[(3,5-dibromo-2-hydroxybenzylidene)amino]-2-methyl-4(3H)-quinazolinone 3-[(3,5-dibromo-2-hydroxybenzyli…

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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)	4.08	10.86	-49.61	2	3	1	34	360.477	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.08	8.95	-10.87	1	3	0	33	359.469	2	↓ MOL2 SDF SMILES Flexibase

65533183

Analogs

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Popular Name: 5-(4-methylphenyl)-3-[4-(ethoxycarbonyl)phenyl]-4,6-dioxohexahydrospiro(1H-furo[3,4-c]pyrrole-1,2'-[1,3]-dioxoindane) 5-(4-methylphenyl)-3-[4-(ethoxyc…

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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	12.65	-37.23	1	4	1	34	369.529	3	↓ MOL2 SDF SMILES Flexibase

65533186

Analogs

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Popular Name: 2,3-dimethoxy-6-[2-(2-thienylcarbonyl)carbohydrazonoyl]benzoic acid 2,3-dimethoxy-6-[2-(2-thienylcar…

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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	12.78	-38.2	1	4	1	34	369.529	3	↓ MOL2 SDF SMILES Flexibase

65534042

Analogs

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Popular Name: (1,1-dioxothian-4-yl)-[(4R)-spiro[azepane-4,2'-chromene]-1-yl]methanone (1,1-dioxothian-4-yl)-[(4R)-spir…

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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	7.2	-18.75	0	5	0	64	375.49	1	↓ MOL2 SDF SMILES Flexibase

65534046

Analogs

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Popular Name: (1,1-dioxothian-4-yl)-[(4S)-spiro[azepane-4,2'-chromene]-1-yl]methanone (1,1-dioxothian-4-yl)-[(4S)-spir…

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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	7.34	-20.37	0	5	0	64	375.49	1	↓ MOL2 SDF SMILES Flexibase

65534162

Analogs

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Popular Name: 3-[(4R)-spiro[azepane-4,2'-chromene]-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one 3-[(4R)-spiro[azepane-4,2'-chrom…

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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)	2.55	10.81	-20.66	0	6	0	64	387.439	1	↓ MOL2 SDF SMILES Flexibase

65534166

Analogs

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Popular Name: 3-[(4S)-spiro[azepane-4,2'-chromene]-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one 3-[(4S)-spiro[azepane-4,2'-chrom…

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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)	2.55	11.02	-20.7	0	6	0	64	387.439	1	↓ MOL2 SDF SMILES Flexibase

65535506

Analogs

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Popular Name: 2-fluoro-N'-(2-{3-nitro-1H-1,2,4-triazol-1-yl}-1-methylethylidene)benzohydrazide 2-fluoro-N'-(2-{3-nitro-1H-1,2,4…

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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)	2.78	11.72	-35.61	1	5	1	49	352.458	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.78	11.28	-15.17	0	5	0	47	351.45	3	↓ MOL2 SDF SMILES Flexibase

65535509

Analogs

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Popular Name: 3-nitro-4-methoxy-N-(2-methoxyethyl)benzamide 3-nitro-4-methoxy-N-(2-methoxyet…

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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)	2.78	11.85	-37.36	1	5	1	49	352.458	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.78	11.41	-16.66	0	5	0	47	351.45	3	↓ MOL2 SDF SMILES Flexibase

65535607

Analogs

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Popular Name: (2-ethylpyrazol-3-yl)-[(4R)-spiro[azepane-4,2'-chromene]-1-yl]methanone (2-ethylpyrazol-3-yl)-[(4R)-spir…

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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)	3.21	9.42	-8.71	0	5	0	47	337.423	2	↓ MOL2 SDF SMILES Flexibase

65535611

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Popular Name: (2-ethylpyrazol-3-yl)-[(4S)-spiro[azepane-4,2'-chromene]-1-yl]methanone (2-ethylpyrazol-3-yl)-[(4S)-spir…

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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)	3.21	9.54	-9.43	0	5	0	47	337.423	2	↓ MOL2 SDF SMILES Flexibase

67562064

Analogs

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Popular Name: 4-[2-oxo-2-[(4R)-spiro[azepane-4,2'-chromene]-1-yl]ethyl]-1,2-dihydropyridazine-3,6-dione 4-[2-oxo-2-[(4R)-spiro[azepane-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)	2.21	3.71	-48.7	1	7	-1	98	366.397	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.21	3.65	-48.82	1	7	-1	98	366.397	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.21	2.98	-15.54	2	7	0	96	367.405	2	↓ MOL2 SDF SMILES Flexibase

67562066

Analogs

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Popular Name: 4-[2-oxo-2-[(4S)-spiro[azepane-4,2'-chromene]-1-yl]ethyl]-1,2-dihydropyridazine-3,6-dione 4-[2-oxo-2-[(4S)-spiro[azepane-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)	2.21	3.9	-49.18	1	7	-1	98	366.397	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.21	3.84	-49.55	1	7	-1	98	366.397	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.21	3.17	-16.77	2	7	0	96	367.405	2	↓ MOL2 SDF SMILES Flexibase

67739555

Analogs

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Popular Name: (4S)-1-[(4-methyl-1H-imidazol-5-yl)methyl]spiro[azepane-4,2'-chromene] (4S)-1-[(4-methyl-1H-imidazol-5-…

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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)	2.96	11	-32.06	2	4	1	42	310.421	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.96	9.25	-7.82	1	4	0	41	309.413	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.96	11.35	-102.21	3	4	2	44	311.429	2	↓ MOL2 SDF SMILES Flexibase

67955425

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Popular Name: 2-[(4R)-spiro[azepane-4,2'-chromene]-1-carbonyl]-1H-quinolin-4-one 2-[(4R)-spiro[azepane-4,2'-chrom…

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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)	3.32	10.69	-13.98	1	5	0	62	386.451	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.62	10.51	-50.13	0	5	-1	65	385.443	1	↓ MOL2 SDF SMILES Flexibase

67955426

Analogs

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Popular Name: 2-[(4S)-spiro[azepane-4,2'-chromene]-1-carbonyl]-1H-quinolin-4-one 2-[(4S)-spiro[azepane-4,2'-chrom…

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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)	3.32	10.88	-14.9	1	5	0	62	386.451	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.62	10.57	-49.81	0	5	-1	65	385.443	1	↓ MOL2 SDF SMILES Flexibase

67982264

Analogs

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Popular Name: (3,5-dimethyl-1H-pyrazol-4-yl)-[(4R)-spiro[azepane-4,2'-chromene]-1-yl]methanone (3,5-dimethyl-1H-pyrazol-4-yl)-[…

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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)	2.43	8.61	-9.93	1	5	0	58	337.423	1	↓ MOL2 SDF SMILES Flexibase

67982265

Analogs

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Popular Name: (3,5-dimethyl-1H-pyrazol-4-yl)-[(4S)-spiro[azepane-4,2'-chromene]-1-yl]methanone (3,5-dimethyl-1H-pyrazol-4-yl)-[…

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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)	2.43	8.71	-10.91	1	5	0	58	337.423	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 400511
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 = 400511 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=400511&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": "400511"        

    });
</script>

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