ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

235

Analogs

4213022
5735517
5751793

Draw Identity 99% 90% 80% 70%

Popular Name: adol adol

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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)	0.97	-4.47	-10.63	2	5	0	69	271.7	3	↓ MOL2 SDF SMILES Flexibase

5562808

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-oxo-2-(4-oxo-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-ethyl] [2-oxo-2-(4-oxo-2-oxa-5-azabicyc…

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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)	2.92	0.2	-19.75	1	8	0	99	411.801	6	↓ MOL2 SDF SMILES Flexibase

5781353

Analogs

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Popular Name: [2-oxo-2-(4-oxo-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-ethyl] [2-oxo-2-(4-oxo-2-oxa-5-azabicyc…

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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)	1.98	0.77	-12.51	1	6	0	81	291.303	7	↓ MOL2 SDF SMILES Flexibase

6541194

Analogs

6671498
5095572
4407838
4826779

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Popular Name: 8-(2-pyrrolidin-1-ylthiazol-4-yl)-2-oxa-5-azabicyclo[4.4.0]deca-6,8,10-trien-4-one 8-(2-pyrrolidin-1-ylthiazol-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)	2.19	-4.4	-9.32	1	5	0	54	301.371	2	↓ MOL2 SDF SMILES Flexibase

6728061

Analogs

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Popular Name: 2-[8-(1,1-dimethylpropyl)-4-oxo-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-5-yl]-N-isopentyl-acetami 2-[8-(1,1-dimethylpropyl)-4-oxo-…

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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)	4.50	0.67	-13.7	1	5	0	58	346.471	7	↓ MOL2 SDF SMILES Flexibase

6728062

Analogs

5096378
5096379

Draw Identity 99% 90% 80% 70%

Popular Name: N-isobutyl-4-[(9-oxo-7-oxa-10-azabicyclo[4.4.0]deca-2,4,11-trien-10-yl)methyl]benzamide N-isobutyl-4-[(9-oxo-7-oxa-10-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)	2.94	-0.26	-14.9	1	5	0	58	338.407	5	↓ MOL2 SDF SMILES Flexibase

9284416

Analogs

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Popular Name: [2-oxo-2-(4-oxo-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-ethyl] [2-oxo-2-(4-oxo-2-oxa-5-azabicyc…

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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)	3.93	1.08	-19.25	1	8	0	103	442.427	7	↓ MOL2 SDF SMILES Flexibase

50445452

Analogs

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Popular Name: (3S)-N-cyclopropyl-1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidine-3-carboxamide (3S)-N-cyclopropyl-1-(3-oxo-4H-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)	0.17	3.5	-14.38	2	7	0	88	343.383	3	↓ MOL2 SDF SMILES Flexibase

50445454

Analogs

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Popular Name: (3R)-N-cyclopropyl-1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidine-3-carboxamide (3R)-N-cyclopropyl-1-(3-oxo-4H-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)	0.17	3.5	-15.18	2	7	0	88	343.383	3	↓ MOL2 SDF SMILES Flexibase

44828172

Analogs

44828174

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-ethyl-3-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]pyrrolidine-2,5-dione (3S)-1-ethyl-3-[[(2S)-2-methyl-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)	1.02	2.41	-13.78	2	7	0	88	303.318	3	↓ MOL2 SDF SMILES Flexibase

44828174

Analogs

44828172

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-ethyl-3-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]pyrrolidine-2,5-dione (3S)-1-ethyl-3-[[(2R)-2-methyl-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)	1.02	2.51	-13.65	2	7	0	88	303.318	3	↓ MOL2 SDF SMILES Flexibase

29144128

Analogs

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Popular Name: 2-[4-(2-isopropyl-6-methyl-pyrimidin-4-yl)piperazin-1-yl]-N-(7-nitro-3-oxo-4H-1,4-benzoxazin-6-yl)ac 2-[4-(2-isopropyl-6-methyl-pyrim…

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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)	1.80	6.46	-33.81	3	12	1	147	470.51	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.80	5.98	-13.78	2	12	0	146	469.502	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.80	8.64	-99.55	4	12	2	148	471.518	6	↓ MOL2 SDF SMILES Flexibase

32472691

Analogs

8303981
8303982

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Popular Name: N-(2-methyl-2-phenyl-propyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide N-(2-methyl-2-phenyl-propyl)-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)	3.38	8.39	-13.02	1	5	0	59	352.434	6	↓ MOL2 SDF SMILES Flexibase

33217119

Analogs

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Popular Name: N-(2-isopropyl-1,3-benzoxazol-5-yl)-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide N-(2-isopropyl-1,3-benzoxazol-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)	3.71	6.08	-20.76	1	7	0	85	393.443	5	↓ MOL2 SDF SMILES Flexibase

33218953

Analogs

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Popular Name: 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(3-methyl-2-pyridyl)acetamide 2-(7-bromo-3-oxo-1,4-benzoxazin-…

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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)	2.69	7.02	-21.34	1	6	0	72	376.21	3	↓ MOL2 SDF SMILES Flexibase

33224742

Analogs

42882608
42882654
31729225
31729674
31729905

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N,N-dimethyl-acetamide 2-(7-bromo-3-oxo-1,4-benzoxazin-…

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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)	0.93	4.78	-14.68	0	5	0	50	313.151	2	↓ MOL2 SDF SMILES Flexibase

62031558

Analogs

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Popular Name: 7-amino-6-[3-methoxypropyl(methyl)amino]-4H-1,4-benzoxazin-3-one 7-amino-6-[3-methoxypropyl(methy…

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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)	0.73	1.71	-7.53	3	6	0	77	265.313	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.73	1.55	-42.13	4	6	1	78	266.321	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.73	1.51	-52.3	4	6	1	78	266.321	5	↓ MOL2 SDF SMILES Flexibase

44995951

Analogs

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Popular Name: N-methyl-3-[(7-nitro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]propanamide N-methyl-3-[(7-nitro-3-oxo-4H-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)	0.08	0.54	-12.84	3	9	0	125	294.267	5	↓ MOL2 SDF SMILES Flexibase

35253275

Analogs

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Popular Name: 4-[[5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-furyl]methyl]-7-methyl-1,4-benzoxazin-3-one 4-[[5-[4-(3-chlorophenyl)piperaz…

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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)	4.23	11.01	-12.65	0	7	0	66	465.937	4	↓ MOL2 SDF SMILES Flexibase

35253828

Analogs

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Popular Name: 6-tert-butyl-4-[4-[4-(4-nitrophenyl)piperazin-1-yl]-4-oxo-butyl]-1,4-benzoxazin-3-one 6-tert-butyl-4-[4-[4-(4-nitrophe…

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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)	4.35	12.59	-22.39	0	9	0	99	480.565	7	↓ MOL2 SDF SMILES Flexibase

50661993

Analogs

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Popular Name: N-[(3-fluorophenyl)methyl]-3-oxo-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-4H-1,4-benzoxazine-7-carboxam N-[(3-fluorophenyl)methyl]-3-oxo…

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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	7.08	-11.89	1	6	0	68	384.407	5	↓ MOL2 SDF SMILES Flexibase

50661996

Analogs

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Popular Name: N-[(3-fluorophenyl)methyl]-3-oxo-N-[[(2R)-tetrahydrofuran-2-yl]methyl]-4H-1,4-benzoxazine-7-carboxam N-[(3-fluorophenyl)methyl]-3-oxo…

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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	7.01	-12.94	1	6	0	68	384.407	5	↓ MOL2 SDF SMILES Flexibase

45415687

Analogs

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Popular Name: 6-[(2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one 6-[(2S)-2-[(4,5-dicyclopropyl-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)	1.73	8.8	-15.18	1	7	0	86	384.461	6	↓ MOL2 SDF SMILES Flexibase

45415689

Analogs

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Popular Name: 6-[(2R)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one 6-[(2R)-2-[(4,5-dicyclopropyl-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)	1.73	8.8	-15.24	1	7	0	86	384.461	6	↓ MOL2 SDF SMILES Flexibase

45415819

Analogs

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Popular Name: 6-[(2S)-2-[[4-cyclopropyl-5-(2-thienyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-o 6-[(2S)-2-[[4-cyclopropyl-5-(2-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)	3.18	9.2	-15.45	1	7	0	86	426.523	6	↓ MOL2 SDF SMILES Flexibase

45415821

Analogs

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Popular Name: 6-[(2R)-2-[[4-cyclopropyl-5-(2-thienyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-o 6-[(2R)-2-[[4-cyclopropyl-5-(2-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)	3.18	9.19	-15.37	1	7	0	86	426.523	6	↓ MOL2 SDF SMILES Flexibase

35369211

Analogs

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Popular Name: 6-(5-bromothiophene-2-carbonyl)-4H-1,4-benzoxazin-3-one 6-(5-bromothiophene-2-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)	3.25	4.69	-7.86	1	4	0	55	338.182	2	↓ MOL2 SDF SMILES Flexibase

35369212

Analogs

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Popular Name: 6-(5-methylfuran-2-carbonyl)-4H-1,4-benzoxazin-3-one 6-(5-methylfuran-2-carbonyl)-4H-…

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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)	1.90	4.19	-9.32	1	5	0	69	257.245	2	↓ MOL2 SDF SMILES Flexibase

35369213

Analogs

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Popular Name: 6-(2,5-dimethylfuran-3-carbonyl)-4H-1,4-benzoxazin-3-one 6-(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)	1.81	4.66	-10.65	1	5	0	69	271.272	2	↓ MOL2 SDF SMILES Flexibase

35369214

Analogs

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Popular Name: 6-(5-nitrofuran-2-carbonyl)-4H-1,4-benzoxazin-3-one 6-(5-nitrofuran-2-carbonyl)-4H-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)	1.76	4.04	-10.31	1	8	0	114	288.215	3	↓ MOL2 SDF SMILES Flexibase

35369215

Analogs

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Popular Name: 6-(3-methylthiophene-2-carbonyl)-4H-1,4-benzoxazin-3-one 6-(3-methylthiophene-2-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)	2.69	4.55	-8.86	1	4	0	55	273.313	2	↓ MOL2 SDF SMILES Flexibase

35369216

Analogs

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Popular Name: 6-(5-methylthiophene-2-carbonyl)-4H-1,4-benzoxazin-3-one 6-(5-methylthiophene-2-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)	2.54	4.78	-9.21	1	4	0	55	273.313	2	↓ MOL2 SDF SMILES Flexibase

35369217

Analogs

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Popular Name: 6-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-4H-1,4-benzoxazin-3-one 6-(5,6-dihydro-4H-cyclopenta[b]t…

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.97	5.92	-9.44	1	4	0	55	299.351	2	↓ MOL2 SDF SMILES Flexibase

35369218

Analogs

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Popular Name: 6-(furan-3-carbonyl)-4H-1,4-benzoxazin-3-one 6-(furan-3-carbonyl)-4H-1,4-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)	1.36	3.06	-13.22	1	5	0	69	243.218	2	↓ MOL2 SDF SMILES Flexibase

35369219

Analogs

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Popular Name: 6-(3-methylfuran-2-carbonyl)-4H-1,4-benzoxazin-3-one 6-(3-methylfuran-2-carbonyl)-4H-…

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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)	2.05	4.05	-9.75	1	5	0	69	257.245	2	↓ MOL2 SDF SMILES Flexibase

35369220

Analogs

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Popular Name: 6-(2-methylfuran-3-carbonyl)-4H-1,4-benzoxazin-3-one 6-(2-methylfuran-3-carbonyl)-4H-…

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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)	1.59	3.83	-11.07	1	5	0	69	257.245	2	↓ MOL2 SDF SMILES Flexibase

35369221

Analogs

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Popular Name: 6-(thiophene-3-carbonyl)-4H-1,4-benzoxazin-3-one 6-(thiophene-3-carbonyl)-4H-1,4-…

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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)	2.01	3.95	-10.32	1	4	0	55	259.286	2	↓ MOL2 SDF SMILES Flexibase

35369222

Analogs

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Popular Name: 6-(furan-2-carbonyl)-4H-1,4-benzoxazin-3-one 6-(furan-2-carbonyl)-4H-1,4-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)	1.68	3.37	-9.79	1	5	0	69	243.218	2	↓ MOL2 SDF SMILES Flexibase

35369223

Analogs

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Popular Name: 6-(5-bromofuran-2-carbonyl)-4H-1,4-benzoxazin-3-one 6-(5-bromofuran-2-carbonyl)-4H-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)	2.61	4.1	-7.62	1	5	0	69	322.114	2	↓ MOL2 SDF SMILES Flexibase

35369625

Analogs

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Popular Name: 7-(5-bromothiophene-2-carbonyl)-6-chloro-4H-1,4-benzoxazin-3-one 7-(5-bromothiophene-2-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)	3.86	5.15	-7.77	1	4	0	55	372.627	2	↓ MOL2 SDF SMILES Flexibase

35369626

Analogs

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Popular Name: 6-chloro-7-(5-methylfuran-2-carbonyl)-4H-1,4-benzoxazin-3-one 6-chloro-7-(5-methylfuran-2-carb…

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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	4.71	-9.38	1	5	0	69	291.69	2	↓ MOL2 SDF SMILES Flexibase

35369627

Analogs

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Popular Name: 6-chloro-7-(2,5-dimethylfuran-3-carbonyl)-4H-1,4-benzoxazin-3-one 6-chloro-7-(2,5-dimethylfuran-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)	2.41	5.39	-9.24	1	5	0	69	305.717	2	↓ MOL2 SDF SMILES Flexibase

35369628

Analogs

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Popular Name: 6-chloro-7-(3-methylthiophene-2-carbonyl)-4H-1,4-benzoxazin-3-one 6-chloro-7-(3-methylthiophene-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)	3.30	5.08	-9.03	1	4	0	55	307.758	2	↓ MOL2 SDF SMILES Flexibase

35369629

Analogs

43639706

Draw Identity 99% 90% 80% 70%

Popular Name: 6-chloro-7-(5-methylthiophene-2-carbonyl)-4H-1,4-benzoxazin-3-one 6-chloro-7-(5-methylthiophene-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)	3.14	5.22	-9.3	1	4	0	55	307.758	2	↓ MOL2 SDF SMILES Flexibase

35369630

Analogs

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Popular Name: 6-chloro-7-(furan-3-carbonyl)-4H-1,4-benzoxazin-3-one 6-chloro-7-(furan-3-carbonyl)-4H…

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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)	1.97	3.75	-10.71	1	5	0	69	277.663	2	↓ MOL2 SDF SMILES Flexibase

35369631

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-chloro-7-(3-methylfuran-2-carbonyl)-4H-1,4-benzoxazin-3-one 6-chloro-7-(3-methylfuran-2-carb…

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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)	2.66	4.57	-9.8	1	5	0	69	291.69	2	↓ MOL2 SDF SMILES Flexibase

35369632

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-chloro-7-(2-methylfuran-3-carbonyl)-4H-1,4-benzoxazin-3-one 6-chloro-7-(2-methylfuran-3-carb…

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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	4.58	-9.3	1	5	0	69	291.69	2	↓ MOL2 SDF SMILES Flexibase

35369633

Analogs

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Popular Name: 6-chloro-7-(thiophene-3-carbonyl)-4H-1,4-benzoxazin-3-one 6-chloro-7-(thiophene-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)	2.61	4.58	-9.82	1	4	0	55	293.731	2	↓ MOL2 SDF SMILES Flexibase

35369634

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-chloro-7-(thiophene-2-carbonyl)-4H-1,4-benzoxazin-3-one 6-chloro-7-(thiophene-2-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)	2.92	4.42	-9.29	1	4	0	55	293.731	2	↓ MOL2 SDF SMILES Flexibase

35369635

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-chloro-7-(furan-2-carbonyl)-4H-1,4-benzoxazin-3-one 6-chloro-7-(furan-2-carbonyl)-4H…

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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)	2.28	3.89	-9.93	1	5	0	69	277.663	2	↓ MOL2 SDF SMILES Flexibase

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