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ZINC Item

Suppliers, Protomers, & Similar Substances

10507115

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-bromophenyl)-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-yl]-pip N-(2-bromophenyl)-1-[7-(trifluor…

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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)	3.82	-0.09	-16.61	1	7	0	75	469.265	4	↓ MOL2 SDF SMILES Flexibase

10507165

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-bromophenyl)-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-yl]-pip N-(4-bromophenyl)-1-[7-(trifluor…

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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)	3.87	-0.3	-19.61	1	7	0	75	469.265	4	↓ MOL2 SDF SMILES Flexibase

10507371

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-methoxyphenyl)-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-yl]-p N-(3-methoxyphenyl)-1-[7-(triflu…

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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	0.49	-19.45	1	8	0	84	420.395	5	↓ MOL2 SDF SMILES Flexibase

10507438

Analogs

62581875

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-methoxyphenyl)-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-yl]-p N-(2-methoxyphenyl)-1-[7-(triflu…

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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)	3.07	0.6	-18.38	1	8	0	84	420.395	5	↓ MOL2 SDF SMILES Flexibase

10507529

Analogs

31968495
48300485

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,3-dimethylphenyl)-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-yl N-(2,3-dimethylphenyl)-1-[7-(tri…

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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	1.3	-19.79	1	7	0	75	418.423	4	↓ MOL2 SDF SMILES Flexibase

10507690

Analogs

25803755
31968495

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,4-dimethylphenyl)-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-yl N-(3,4-dimethylphenyl)-1-[7-(tri…

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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)	3.88	1.08	-19.27	1	7	0	75	418.423	4	↓ MOL2 SDF SMILES Flexibase

10507824

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chlorophenyl)-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-yl]-pi N-(2-chlorophenyl)-1-[7-(trifluo…

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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)	3.69	0.48	-16.62	1	7	0	75	424.814	4	↓ MOL2 SDF SMILES Flexibase

10507847

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,4-dichlorophenyl)-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-yl N-(3,4-dichlorophenyl)-1-[7-(tri…

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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)	4.34	0.19	-18.75	1	7	0	75	459.259	4	↓ MOL2 SDF SMILES Flexibase

10507905

Analogs

10508207
11223065
11762192
11764440
12844633

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-dimethylaminophenyl)-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4 N-(4-dimethylaminophenyl)-1-[7-(…

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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)	3.16	0.48	-19.96	1	8	0	78	433.438	5	↓ MOL2 SDF SMILES Flexibase

10507966

Analogs

10511098
12809183
45667472

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,5-dichlorophenyl)-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-yl N-(2,5-dichlorophenyl)-1-[7-(tri…

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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)	4.34	0.33	-17.43	1	7	0	75	459.259	4	↓ MOL2 SDF SMILES Flexibase

10507985

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-methoxyphenyl)-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-yl]-p N-(4-methoxyphenyl)-1-[7-(triflu…

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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)	3.12	0.45	-20.09	1	8	0	84	420.395	5	↓ MOL2 SDF SMILES Flexibase

10508069

Analogs

12897254

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-fluorophenyl)-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-yl]-pi N-(3-fluorophenyl)-1-[7-(trifluo…

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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)	3.20	1.21	-18.55	1	7	0	75	408.359	4	↓ MOL2 SDF SMILES Flexibase

10508207

Analogs

12844633
10507905

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-diethylaminophenyl)-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4- N-(4-diethylaminophenyl)-1-[7-(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)	3.91	0.95	-19.34	1	8	0	78	461.492	7	↓ MOL2 SDF SMILES Flexibase

10508375

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(trifluoromethyl)phenyl]-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetra N-[3-(trifluoromethyl)phenyl]-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)	3.93	2.63	-18.61	1	7	0	75	458.366	5	↓ MOL2 SDF SMILES Flexibase

10508533

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-chloro-2-methoxy-phenyl)-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetra N-(5-chloro-2-methoxy-phenyl)-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)	3.72	0.44	-18.99	1	8	0	84	454.84	5	↓ MOL2 SDF SMILES Flexibase

10508805

Analogs

Draw Identity 99% 90% 80% 70%

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)	3.23	1.58	-22.35	1	9	0	101	448.405	6	↓ MOL2 SDF SMILES Flexibase

10509065

Analogs

10510357
10511719

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-tert-butylphenyl)-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-yl N-(4-tert-butylphenyl)-1-[7-(tri…

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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	1.61	-19.07	1	7	0	75	446.477	5	↓ MOL2 SDF SMILES Flexibase

10509214

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-fluorophenyl)-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-yl]-pi N-(2-fluorophenyl)-1-[7-(trifluo…

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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	1.23	-17.08	1	7	0	75	408.359	4	↓ MOL2 SDF SMILES Flexibase

10509352

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,5-dichlorophenyl)-1-[9-(trifluoromethyl)-1,2,7,8-tetrazabicyclo[4.3.0]nona-2,4,6,8-tetraen-3-yl N-(3,5-dichlorophenyl)-1-[9-(tri…

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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)	4.34	0.18	-18.93	1	7	0	75	459.259	4	↓ MOL2 SDF SMILES Flexibase

10510141

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-butylphenyl)-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-yl]-pip N-(4-butylphenyl)-1-[7-(trifluor…

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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)	4.92	1.18	-19.12	1	7	0	75	446.477	7	↓ MOL2 SDF SMILES Flexibase

10510357

Analogs

10511719
10509065

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-isopropylphenyl)-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-yl] N-(4-isopropylphenyl)-1-[7-(trif…

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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)	4.57	1.26	-19.19	1	7	0	75	432.45	5	↓ MOL2 SDF SMILES Flexibase

10510447

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(dimethylsulfamoyl)phenyl]-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tet N-[3-(dimethylsulfamoyl)phenyl]-…

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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)	2.35	-3.54	-29.44	1	10	0	112	497.503	6	↓ MOL2 SDF SMILES Flexibase

10510533

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-cyanophenyl)-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-yl]-pip N-(4-cyanophenyl)-1-[7-(trifluor…

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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)	2.81	1.82	-22.41	1	8	0	99	415.379	4	↓ MOL2 SDF SMILES Flexibase

10510570

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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)	3.74	1.94	-16.7	1	9	0	101	462.432	7	↓ MOL2 SDF SMILES Flexibase

10510671

Analogs

10513315
10084802

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-isopropylphenyl)-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-yl] N-(2-isopropylphenyl)-1-[7-(trif…

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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)	4.05	1.53	-18.37	1	7	0	75	432.45	5	↓ MOL2 SDF SMILES Flexibase

10510763

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-yl]-N-(2,3,4-trifluorophe 1-[7-(trifluoromethyl)-5,6,8,9-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)	3.41	2.7	-17.53	1	7	0	75	444.339	4	↓ MOL2 SDF SMILES Flexibase

10510997

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-bromo-2-fluoro-phenyl)-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen N-(4-bromo-2-fluoro-phenyl)-1-[7…

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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)	3.96	0.48	-16.26	1	7	0	75	487.255	4	↓ MOL2 SDF SMILES Flexibase

10511098

Analogs

45667472
10507966

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,3-dichlorophenyl)-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-yl N-(2,3-dichlorophenyl)-1-[7-(tri…

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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)	4.32	0.35	-16.33	1	7	0	75	459.259	4	↓ MOL2 SDF SMILES Flexibase

10511154

Analogs

12852868

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,4-dimethoxyphenyl)-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-y N-(3,4-dimethoxyphenyl)-1-[7-(tr…

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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)	2.71	0.81	-22.42	1	9	0	93	450.421	6	↓ MOL2 SDF SMILES Flexibase

10511428

Analogs

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Popular Name: N-(3,5-dimethoxyphenyl)-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-y N-(3,5-dimethoxyphenyl)-1-[7-(tr…

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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)	3.10	0.51	-22.05	1	9	0	93	450.421	6	↓ MOL2 SDF SMILES Flexibase

10511541

Analogs

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Popular Name: N-(4-chloro-2-fluoro-phenyl)-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetrae N-(4-chloro-2-fluoro-phenyl)-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)	3.83	1.09	-16.27	1	7	0	75	442.804	4	↓ MOL2 SDF SMILES Flexibase

10511685

Analogs

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Popular Name: N-[4-(trifluoromethyl)phenyl]-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetra N-[4-(trifluoromethyl)phenyl]-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)	3.95	2.62	-20.45	1	7	0	75	458.366	5	↓ MOL2 SDF SMILES Flexibase

10511719

Analogs

10510357
10509065

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Popular Name: N-(4-ethylphenyl)-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-yl]-pip N-(4-ethylphenyl)-1-[7-(trifluor…

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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)	3.97	0.94	-19.26	1	7	0	75	418.423	5	↓ MOL2 SDF SMILES Flexibase

10511997

Analogs

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Popular Name: N-(2-methoxy-5-methyl-phenyl)-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetra N-(2-methoxy-5-methyl-phenyl)-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)	3.49	0.92	-18.54	1	8	0	84	434.422	5	↓ MOL2 SDF SMILES Flexibase

10512278

Analogs

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Popular Name: N-(2,5-dimethoxyphenyl)-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-y N-(2,5-dimethoxyphenyl)-1-[7-(tr…

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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)	3.10	0.61	-21.15	1	9	0	93	450.421	6	↓ MOL2 SDF SMILES Flexibase

10512937

Analogs

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Popular Name: N-(3-fluoro-4-methyl-phenyl)-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetrae N-(3-fluoro-4-methyl-phenyl)-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)	3.60	1.49	-18.56	1	7	0	75	422.386	4	↓ MOL2 SDF SMILES Flexibase

10513149

Analogs

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Popular Name: N-(2-isopropyl-6-methyl-phenyl)-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tet N-(2-isopropyl-6-methyl-phenyl)-…

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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)	3.51	1.84	-18.14	1	7	0	75	446.477	5	↓ MOL2 SDF SMILES Flexibase

10513315

Analogs

10510671

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Popular Name: N-(2-tert-butylphenyl)-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-yl N-(2-tert-butylphenyl)-1-[7-(tri…

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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	2.59	-18.29	1	7	0	75	446.477	5	↓ MOL2 SDF SMILES Flexibase

10515549

Analogs

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Popular Name: N-(2-fluoro-4-methyl-phenyl)-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetrae N-(2-fluoro-4-methyl-phenyl)-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)	3.60	1.56	-16.86	1	7	0	75	422.386	4	↓ MOL2 SDF SMILES Flexibase

10519314

Analogs

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Popular Name: N-[4-(ethyl-isopropyl-amino)phenyl]-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9 N-[4-(ethyl-isopropyl-amino)phen…

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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)	4.21	1.2	-19.34	1	8	0	78	475.519	7	↓ MOL2 SDF SMILES Flexibase

22702350

Analogs

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Popular Name: N-[4-methyl-3-(methylsulfamoyl)phenyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-f]pyridazin-6-yl]p N-[4-methyl-3-(methylsulfamoyl)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)	2.50	5.54	-27.7	2	10	0	122	497.503	6	↓ MOL2 SDF SMILES Flexibase

23003568

Analogs

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Popular Name: N-(5-acetamido-2-fluoro-phenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-f]pyridazin-6-yl]piperidi N-(5-acetamido-2-fluoro-phenyl)-…

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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	7.36	-23.42	2	9	0	105	465.411	5	↓ MOL2 SDF SMILES Flexibase

62581875

Analogs

10507438

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-methoxyphenyl)-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-f]pyridazin-6-yl]piperidine- N-(2-methoxyphenyl)-N-methyl-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)	3.31	10.66	-20.52	0	8	0	76	434.422	5	↓ MOL2 SDF SMILES Flexibase

14554074

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(2,2,2-trifluoroethoxy)phenyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-f]pyridazin-6-yl]pipe N-[2-(2,2,2-trifluoroethoxy)phen…

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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)	3.99	10.41	-19.85	1	8	0	85	488.392	7	↓ MOL2 SDF SMILES Flexibase

67935564

Analogs

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Popular Name: N-(3-cyanophenyl)-N-methyl-1-([1,2,4]triazolo[3,4-f]pyridazin-6-yl)piperidine-4-carboxamide N-(3-cyanophenyl)-N-methyl-1-([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)	2.03	11.06	-22.93	0	8	0	90	361.409	3	↓ MOL2 SDF SMILES Flexibase

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SQL Query Was

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