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ZINC Item

Suppliers, Protomers, & Similar Substances

5561452

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-methyl-5-(4-methyl-1-piperidyl)-9-phenyl-3-tert-butyl-2,6,7-triazabicyclo[4.3.0]nona-2,4,7,9-tetra 8-methyl-5-(4-methyl-1-piperidyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.06	1.01	-10.23	0	4	0	33	362.521	3	↓ MOL2 SDF SMILES Flexibase

5561522

Analogs

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Popular Name: 1-[(3-benzyl-4,8-dimethyl-7-phenyl-1,5,9-triazabicyclo[4.3.0]nona-2,4,6,8-tetraen-2-yl)sulfanyl]prop 1-[(3-benzyl-4,8-dimethyl-7-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)	5.11	2.16	-15.82	0	4	0	47	401.535	6	↓ MOL2 SDF SMILES Flexibase

5561595

Analogs

7636214
3928458

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-4-methyl-7-phenyl-1,5,9-triazabicyclo[4.3.0]nona-2,4,6,8-tetraen-2-amine N-benzyl-4-methyl-7-phenyl-1,5,9…

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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)	4.12	11.25	-10.71	1	4	0	42	314.392	4	↓ MOL2 SDF SMILES Flexibase

5561626

Analogs

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Popular Name: N-(3,4-dimethylphenyl)-2-[(3-methyl-9-phenyl-2,6,7-triazabicyclo[4.3.0]nona-2,4,7,9-tetraen-5-yl)sul N-(3,4-dimethylphenyl)-2-[(3-met…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.09	0.6	-12.93	1	5	0	59	402.523	5	↓ MOL2 SDF SMILES Flexibase

5561653

Analogs

10493507
10493513

Draw Identity 99% 90% 80% 70%

Popular Name: 5-benzylsulfanyl-9-(4-chlorophenyl)-8-methyl-3-tert-butyl-2,6,7-triazabicyclo[4.3.0]nona-2,4,7,9-tet 5-benzylsulfanyl-9-(4-chlorophen…

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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)	7.67	2.37	-7.28	0	3	0	30	421.997	5	↓ MOL2 SDF SMILES Flexibase

5561682

Analogs

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Popular Name: 7-hydrazino-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine 7-hydrazino-2,5-dimethyl-3-pheny…

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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)	2.32	-3.86	-10.83	3	5	0	68	253.309	2	↓ MOL2 SDF SMILES Flexibase

5561704

Analogs

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Popular Name: 2-[(3-methyl-9-phenyl-2,6,7-triazabicyclo[4.3.0]nona-2,4,7,9-tetraen-5-yl)sulfanyl]-N-(m-tolyl)aceta 2-[(3-methyl-9-phenyl-2,6,7-tria…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.68	0.31	-12.8	1	5	0	59	388.496	5	↓ MOL2 SDF SMILES Flexibase

5561909

Analogs

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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)	4.13	2.67	-10.44	0	6	0	73	417.918	7	↓ MOL2 SDF SMILES Flexibase

5561913

Analogs

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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)	4.13	12.66	-10.47	0	6	0	74	417.918	7	↓ MOL2 SDF SMILES Flexibase

5561996

Analogs

5321494
5321495

Draw Identity 99% 90% 80% 70%

Popular Name: 4,8-dimethyl-7-phenyl-N-(tetrahydrofuran-2-ylmethyl)-1,5,9-triazabicyclo[4.3.0]nona-2,4,6,8-tetraen- 4,8-dimethyl-7-phenyl-N-(tetrahy…

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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	-1.37	-12.51	1	5	0	51	322.412	4	↓ MOL2 SDF SMILES Flexibase

5561999

Analogs

5321494
5321495

Draw Identity 99% 90% 80% 70%

Popular Name: 4,8-dimethyl-7-phenyl-N-(tetrahydrofuran-2-ylmethyl)-1,5,9-triazabicyclo[4.3.0]nona-2,4,6,8-tetraen- 4,8-dimethyl-7-phenyl-N-(tetrahy…

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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	-1.31	-12.65	1	5	0	51	322.412	4	↓ MOL2 SDF SMILES Flexibase

5562024

Analogs

21714333

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-methyl-9-phenyl-2,6,7-triazabicyclo[4.3.0]nona-2,4,7,9-tetraen-5-yl)sulfanyl]-N-(p-tolyl)aceta 2-[(3-methyl-9-phenyl-2,6,7-tria…

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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)	4.71	0.32	-12.84	1	5	0	59	388.496	5	↓ MOL2 SDF SMILES Flexibase

5562124

Analogs

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Popular Name: 5-allylsulfanyl-9-(4-chlorophenyl)-8-methyl-3-tert-butyl-2,6,7-triazabicyclo[4.3.0]nona-2,4,7,9-tetr 5-allylsulfanyl-9-(4-chloropheny…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.72	2.65	-6.68	0	3	0	30	371.937	5	↓ MOL2 SDF SMILES Flexibase

5562192

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N',N'-dimethyl-N-(8-methyl-9-phenyl-3-tert-butyl-2,6,7-triazabicyclo[4.3.0]nona-2,4,7,9-tetraen-5-yl N',N'-dimethyl-N-(8-methyl-9-phe…

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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)	4.69	1.67	-51.24	2	5	1	46	352.506	6	↓ MOL2 SDF SMILES Flexibase

5562269

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(4-chlorophenyl)-4,8-dimethyl-N-phenethyl-1,5,9-triazabicyclo[4.3.0]nona-2,4,6,8-tetraen-2-amine 7-(4-chlorophenyl)-4,8-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)	5.42	0.28	-9.57	1	4	0	42	376.891	5	↓ MOL2 SDF SMILES Flexibase

5562346

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-chlorophenyl)-4-methyl-7-phenyl-1,5,9-triazabicyclo[4.3.0]nona-2,4,6,8-tetraen-2-amine N-(4-chlorophenyl)-4-methyl-7-ph…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.53	0.78	-8.82	1	4	0	42	334.81	3	↓ MOL2 SDF SMILES Flexibase

5562370

Analogs

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Popular Name: 2-[(4,8-dimethyl-7-phenyl-1,5,9-triazabicyclo[4.3.0]nona-2,4,6,8-tetraen-2-yl)sulfanyl]-1-(2-thienyl 2-[(4,8-dimethyl-7-phenyl-1,5,9-…

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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	12.04	-19.61	0	4	0	47	379.51	5	↓ MOL2 SDF SMILES Flexibase

5562449

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9-(4-chlorophenyl)-8-methyl-5-(1-piperidyl)-3-tert-butyl-2,6,7-triazabicyclo[4.3.0]nona-2,4,7,9-tetr 9-(4-chlorophenyl)-8-methyl-5-(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)	6.49	0.49	-9	0	4	0	33	382.939	3	↓ MOL2 SDF SMILES Flexibase

5562456

Analogs

5304651

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N-phenethyl-7-phenyl-1,5,9-triazabicyclo[4.3.0]nona-2,4,6,8-tetraen-2-amine 4-methyl-N-phenethyl-7-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)	4.52	0.29	-10.54	1	4	0	42	328.419	5	↓ MOL2 SDF SMILES Flexibase

5562469

Analogs

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Popular Name: 2-[(3,8-dimethyl-9-phenyl-2,6,7-triazabicyclo[4.3.0]nona-2,4,7,9-tetraen-5-yl)sulfanyl]-N-(o-tolyl)a 2-[(3,8-dimethyl-9-phenyl-2,6,7-…

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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)	4.88	0.61	-13	1	5	0	59	402.523	5	↓ MOL2 SDF SMILES Flexibase

5562482

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-benzyl-4,8-dimethyl-7-phenyl-1,5,9-triazabicyclo[4.3.0]nona-2,4,6,8-tetraen-2-yl)sulfanyl]acet 2-[(3-benzyl-4,8-dimethyl-7-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)	4.81	1.35	-56.3	0	5	-1	70	402.499	6	↓ MOL2 SDF SMILES Flexibase

5562622

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.94	3.07	-8.5	0	5	0	56	403.935	6	↓ MOL2 SDF SMILES Flexibase

5562685

Analogs

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Popular Name: 2-[[9-(4-chlorophenyl)-8-methyl-3-tert-butyl-2,6,7-triazabicyclo[4.3.0]nona-2,4,7,9-tetraen-5-yl]sul 2-[[9-(4-chlorophenyl)-8-methyl-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.81	-0.97	-10.91	2	5	0	73	388.924	5	↓ MOL2 SDF SMILES Flexibase

5562725

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,8-dimethyl-2-(4-phenethylpiperazin-1-yl)-7-phenyl-1,5,9-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene 4,8-dimethyl-2-(4-phenethylpiper…

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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)	4.88	0.15	-54.03	1	5	1	37	412.561	5	↓ MOL2 SDF SMILES Flexibase

5562758

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-butyl-3-methyl-9-phenyl-2,6,7-triazabicyclo[4.3.0]nona-2,4,7,9-tetraen-5-amine N-butyl-3-methyl-9-phenyl-2,6,7-…

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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)	4.16	0.21	-9.86	1	4	0	42	280.375	5	↓ MOL2 SDF SMILES Flexibase

5562776

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,8-dimethyl-7-phenyl-1,5,9-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene-2-thiol 4,8-dimethyl-7-phenyl-1,5,9-tria…

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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)	3.47	0.59	-10.4	0	3	0	30	255.346	1	↓ MOL2 SDF SMILES Flexibase

5562811

Analogs

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Popular Name: 2-[[7-(4-chlorophenyl)-4,8-dimethyl-1,5,9-triazabicyclo[4.3.0]nona-2,4,6,8-tetraen-2-yl]sulfanyl]-1- 2-[[7-(4-chlorophenyl)-4,8-dimet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.40	12.56	-18.19	0	4	0	47	413.955	5	↓ MOL2 SDF SMILES Flexibase

5562862

Analogs

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Popular Name: N-benzyl-9-(4-chlorophenyl)-8-methyl-3-tert-butyl-2,6,7-triazabicyclo[4.3.0]nona-2,4,7,9-tetraen-5-a N-benzyl-9-(4-chlorophenyl)-8-me…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.74	1.17	-9.1	1	4	0	42	404.945	5	↓ MOL2 SDF SMILES Flexibase

5562920

Analogs

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Popular Name: N-(4-fluorophenyl)-4,8-dimethyl-7-phenyl-1,5,9-triazabicyclo[4.3.0]nona-2,4,6,8-tetraen-2-amine N-(4-fluorophenyl)-4,8-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)	5.24	1.67	-10.21	1	4	0	42	332.382	3	↓ MOL2 SDF SMILES Flexibase

5562935

Analogs

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Popular Name: 4,8-dimethyl-2-(1-naphthylmethylsulfanyl)-7-phenyl-1,5,9-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene 4,8-dimethyl-2-(1-naphthylmethyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.43	1.58	-10.76	0	3	0	30	395.531	4	↓ MOL2 SDF SMILES Flexibase

5562984

Analogs

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Popular Name: 9-(4-chlorophenyl)-5-(3,5-dimethylpyrazol-1-yl)-8-methyl-3-tert-butyl-2,6,7-triazabicyclo[4.3.0]nona 9-(4-chlorophenyl)-5-(3,5-dimeth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.07	3.71	-8.94	0	5	0	48	393.922	3	↓ MOL2 SDF SMILES Flexibase

5562987

Analogs

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Popular Name: 3-[[9-(4-chlorophenyl)-8-methyl-3-tert-butyl-2,6,7-triazabicyclo[4.3.0]nona-2,4,7,9-tetraen-5-yl]sul 3-[[9-(4-chlorophenyl)-8-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)	5.99	2.75	-10.34	0	4	0	47	401.963	5	↓ MOL2 SDF SMILES Flexibase

5562991

Analogs

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Popular Name: 3-[[9-(4-chlorophenyl)-8-methyl-3-tert-butyl-2,6,7-triazabicyclo[4.3.0]nona-2,4,7,9-tetraen-5-yl]sul 3-[[9-(4-chlorophenyl)-8-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)	5.99	2.49	-9.93	0	4	0	47	401.963	5	↓ MOL2 SDF SMILES Flexibase

5563011

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.43	2.86	-14.85	0	5	0	56	417.534	7	↓ MOL2 SDF SMILES Flexibase

5563099

Analogs

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Popular Name: N-(2-methoxyethyl)-8-methyl-9-phenyl-3-tert-butyl-2,6,7-triazabicyclo[4.3.0]nona-2,4,7,9-tetraen-5-a N-(2-methoxyethyl)-8-methyl-9-ph…

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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)	4.65	0.48	-11.8	1	5	0	51	338.455	6	↓ MOL2 SDF SMILES Flexibase

5563178

Analogs

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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)	2.83	2.72	-16.61	0	6	0	73	369.446	8	↓ MOL2 SDF SMILES Flexibase

5563196

Analogs

2395299

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Popular Name: 3,8-dimethyl-9-phenyl-5-(p-tolylmethylsulfanyl)-2,6,7-triazabicyclo[4.3.0]nona-2,4,7,9-tetraene 3,8-dimethyl-9-phenyl-5-(p-tolyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.72	1.81	-9.37	0	3	0	30	359.498	4	↓ MOL2 SDF SMILES Flexibase

5778537

Analogs

5697926

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Popular Name: 2-[3-(1H-pyrrol-1-yl)-2-thienyl]-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine 2-[3-(1H-pyrrol-1-yl)-2-thienyl]…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.12	11.25	-8.89	0	4	0	35	402.323	4	↓ MOL2 SDF SMILES Flexibase

5778538

Analogs

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Popular Name: 7-[4-(3-fluoropropoxy)phenyl]-2-[3-(1H-pyrrol-1-yl)-2-thienyl]pyrazolo[1,5-a]pyrimidine 7-[4-(3-fluoropropoxy)phenyl]-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)	4.94	2.65	-16.05	0	5	0	44	418.497	7	↓ MOL2 SDF SMILES Flexibase

6878611

Analogs

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Popular Name: N-(1-adamantyl)-3-(2-furyl)-N-methyl-5-(trifluoromethyl)-2,6,7-triazabicyclo[4.3.0]nona-2,4,7,9-tetr N-(1-adamantyl)-3-(2-furyl)-N-me…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.34	3.01	-9.5	0	6	0	63	444.457	4	↓ MOL2 SDF SMILES Flexibase

6878612

Analogs

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Popular Name: N-(1-adamantyl)-2-(difluoromethyl)-N-methyl-4-phenyl-1,5,9-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene N-(1-adamantyl)-2-(difluoromethy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.06	1.9	-18.12	0	5	0	50	436.506	4	↓ MOL2 SDF SMILES Flexibase

6879014

Analogs

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Popular Name: methyl 2-({[5-(2-furyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate methyl 2-({[5-(2-furyl)-7-(trifl…

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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)	4.59	2.48	-12.51	1	8	0	98	490.463	6	↓ MOL2 SDF SMILES Flexibase

9134978

Analogs

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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)	2.91	10.92	-11.09	2	8	0	100	380.383	5	↓ MOL2 SDF SMILES Flexibase

9422362

Analogs

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Popular Name: 3-(2-methoxyphenyl)-8-methyl-9-phenyl-5-(4-pyridyl)-2,6,7-triazabicyclo[4.3.0]nona-2,4,7,9-tetraene 3-(2-methoxyphenyl)-8-methyl-9-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)	4.80	13.02	-15.99	0	5	0	52	392.462	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.80	13.3	-49.31	1	5	1	54	393.47	4	↓ MOL2 SDF SMILES Flexibase

33217496

Analogs

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Popular Name: N-(2-isopropyl-1,3-benzoxazol-5-yl)-5,7-dimethyl-pyrazolo[1,5-a]pyrimidine-3-carboxamide 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)	3.10	5.63	-21.56	1	7	0	85	349.394	3	↓ MOL2 SDF SMILES Flexibase

34560446

Analogs

23114883

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Popular Name: 5-but-3-enyl-7-chloro-pyrazolo[1,5-a]pyrimidine 5-but-3-enyl-7-chloro-pyrazolo[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)	2.93	6.77	-7.99	0	3	0	30	207.664	3	↓ MOL2 SDF SMILES Flexibase

34560447

Analogs

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Popular Name: 5-but-3-enyl-7-phenoxy-pyrazolo[1,5-a]pyrimidine 5-but-3-enyl-7-phenoxy-pyrazolo[…

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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)	4.00	8.97	-9.78	0	4	0	39	265.316	5	↓ MOL2 SDF SMILES Flexibase

34560448

Analogs

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Popular Name: 5-but-3-enyl-7-(3-chlorophenoxy)pyrazolo[1,5-a]pyrimidine 5-but-3-enyl-7-(3-chlorophenoxy)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.66	9.49	-8.48	0	4	0	39	299.761	5	↓ MOL2 SDF SMILES Flexibase

34560449

Analogs

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Popular Name: 5-(ethoxymethyl)-7-(3-pyridylmethoxy)pyrazolo[1,5-a]pyrimidine 5-(ethoxymethyl)-7-(3-pyridylmet…

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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	5.23	-16.86	0	6	0	62	284.319	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.90	5.7	-48.01	1	6	1	63	285.327	6	↓ MOL2 SDF SMILES Flexibase

50659862

Analogs

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Popular Name: [(1S)-1-(2,5-difluorophenyl)ethyl] [(1S)-1-(2,5-difluorophenyl)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)	2.55	8.86	-16.51	0	5	0	57	303.268	4	↓ MOL2 SDF SMILES Flexibase

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SQL Query Was

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