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ZINC Item

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6879061

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,4-difluorophenyl)-2-[(3,7,8-trimethyl-9-thia-2,4-diazabicyclo[4.3.0]nona-1,3,5,7-tetraen-5-yl)s N-(2,4-difluorophenyl)-2-[(3,7,8…

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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)	3.76	-0.44	-9.79	1	4	0	54	379.457	4	↓ MOL2 SDF SMILES Flexibase

22699423

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-chloro-2,4-dimethoxy-phenyl)-2-(2,5,6-trimethylthieno[3,2-e]pyrimidin-4-yl)sulfanyl-acetamide N-(5-chloro-2,4-dimethoxy-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)	4.16	7.7	-15.4	1	6	0	73	437.974	6	↓ MOL2 SDF SMILES Flexibase

13253924

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-(6-ethylthieno[3,2-e]pyrimidin-4-yl)sulfanylacetyl]amino]terephthalic 2-[[2-(6-ethylthieno[3,2-e]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)	3.55	8.44	-104.13	1	8	-2	135	415.452	7	↓ MOL2 SDF SMILES Flexibase

13253944

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[4-[[2-(6-ethylthieno[3,2-e]pyrimidin-4-yl)sulfanylacetyl]amino]phenyl]prop-2-enoic (E)-3-[4-[[2-(6-ethylthieno[3,2-…

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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)	3.59	9.65	-60.13	1	6	-1	95	398.489	7	↓ MOL2 SDF SMILES Flexibase

13416285

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-(5,6-dimethylthieno[3,2-e]pyrimidin-4-yl)sulfanylacetyl]amino]terephthalic 2-[[2-(5,6-dimethylthieno[3,2-e]…

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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)	3.35	7.87	-105.05	1	8	-2	135	415.452	6	↓ MOL2 SDF SMILES Flexibase

13416317

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[4-[[2-(5,6-dimethylthieno[3,2-e]pyrimidin-4-yl)sulfanylacetyl]amino]phenyl]prop-2-enoic (E)-3-[4-[[2-(5,6-dimethylthieno…

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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)	3.39	9.17	-60.24	1	6	-1	95	398.489	6	↓ MOL2 SDF SMILES Flexibase

13416590

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2-thieno[3,2-e]pyrimidin-4-ylsulfanylacetyl)amino]terephthalic 2-[(2-thieno[3,2-e]pyrimidin-4-y…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.75	6.89	-104.7	1	8	-2	135	387.398	6	↓ MOL2 SDF SMILES Flexibase

13416617

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[4-[(2-thieno[3,2-e]pyrimidin-4-ylsulfanylacetyl)amino]phenyl]prop-2-enoic (E)-3-[4-[(2-thieno[3,2-e]pyrimi…

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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)	2.79	8.05	-58.57	1	6	-1	95	370.435	6	↓ MOL2 SDF SMILES Flexibase

25466284

Analogs

3604229
904712

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)	3.32	9.36	-18.22	1	7	0	90	417.512	8	↓ MOL2 SDF SMILES Flexibase

948436

Analogs

6113466
6113508

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,6-dichlorophenyl)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)thio]acetamide N-(2,6-dichlorophenyl)-2-[(5,6-d…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.68	-1.86	-11.01	1	4	0	54	398.34	4	↓ MOL2 SDF SMILES Flexibase

4167424

Analogs

25466284

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,5-diethoxyphenyl)-2-[(8,9-dimethyl-7-thia-3,5-diazabicyclo[4.3.0]nona-2,4,8,10-tetraen-2-yl)sul N-(2,5-diethoxyphenyl)-2-[(8,9-d…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.21	-1.59	-13.27	1	6	0	73	417.556	8	↓ MOL2 SDF SMILES Flexibase

4888799

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7-ethyl-3,8-dimethyl-9-thia-2,4-diazabicyclo[4.3.0]nona-1,3,5,7-tetraen-5-yl)sulfanyl]-N-(p-toly 2-[(7-ethyl-3,8-dimethyl-9-thia-…

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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)	4.42	-1.34	-11.8	1	4	0	54	371.531	5	↓ MOL2 SDF SMILES Flexibase

4888801

Analogs

4888807

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7-ethyl-3,8-dimethyl-9-thia-2,4-diazabicyclo[4.3.0]nona-1,3,5,7-tetraen-5-yl)sulfanyl]-N-(o-toly 2-[(7-ethyl-3,8-dimethyl-9-thia-…

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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)	4.37	-1.1	-11.61	1	4	0	54	371.531	5	↓ MOL2 SDF SMILES Flexibase

4888802

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7-ethyl-3,8-dimethyl-9-thia-2,4-diazabicyclo[4.3.0]nona-1,3,5,7-tetraen-5-yl)sulfanyl]-N-(m-toly 2-[(7-ethyl-3,8-dimethyl-9-thia-…

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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)	4.40	-1.35	-11.63	1	4	0	54	371.531	5	↓ MOL2 SDF SMILES Flexibase

4888804

Analogs

4888809

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(9-ethyl-4,8-dimethyl-7-thia-3,5-diazabicyclo[4.3.0]nona-2,4,8,10-tetraen-2-yl)sulfanyl]-N-(2-eth 2-[(9-ethyl-4,8-dimethyl-7-thia-…

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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)	4.84	-0.87	-11.12	1	4	0	54	385.558	6	↓ MOL2 SDF SMILES Flexibase

4888806

Analogs

4888820

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,3-dimethylphenyl)-2-[(7-ethyl-3,8-dimethyl-9-thia-2,4-diazabicyclo[4.3.0]nona-1,3,5,7-tetraen-5 N-(2,3-dimethylphenyl)-2-[(7-eth…

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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)	4.78	-0.87	-11.76	1	4	0	54	385.558	5	↓ MOL2 SDF SMILES Flexibase

4888807

Analogs

4888801

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,6-dimethylphenyl)-2-[(7-ethyl-3,8-dimethyl-9-thia-2,4-diazabicyclo[4.3.0]nona-1,3,5,7-tetraen-5 N-(2,6-dimethylphenyl)-2-[(7-eth…

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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)	3.84	-0.63	-11.47	1	4	0	54	385.558	5	↓ MOL2 SDF SMILES Flexibase

4888808

Analogs

4888821

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,4-dimethylphenyl)-2-[(7-ethyl-3,8-dimethyl-9-thia-2,4-diazabicyclo[4.3.0]nona-1,3,5,7-tetraen-5 N-(2,4-dimethylphenyl)-2-[(7-eth…

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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	-0.78	-11.68	1	4	0	54	385.558	5	↓ MOL2 SDF SMILES Flexibase

4888809

Analogs

4888804

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(9-ethyl-4,8-dimethyl-7-thia-3,5-diazabicyclo[4.3.0]nona-2,4,8,10-tetraen-2-yl)sulfanyl]-N-(2-eth 2-[(9-ethyl-4,8-dimethyl-7-thia-…

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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)	4.30	-0.44	-11.14	1	4	0	54	399.585	6	↓ MOL2 SDF SMILES Flexibase

4888811

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7-ethyl-3,8-dimethyl-9-thia-2,4-diazabicyclo[4.3.0]nona-1,3,5,7-tetraen-5-yl)sulfanyl]-N-(4-meth 2-[(7-ethyl-3,8-dimethyl-9-thia-…

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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)	4.03	-1.68	-13.25	1	5	0	64	387.53	6	↓ MOL2 SDF SMILES Flexibase

4888812

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7-ethyl-3,8-dimethyl-9-thia-2,4-diazabicyclo[4.3.0]nona-1,3,5,7-tetraen-5-yl)sulfanyl]-N-(3-meth 2-[(7-ethyl-3,8-dimethyl-9-thia-…

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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)	4.01	-1.67	-14.72	1	5	0	64	387.53	6	↓ MOL2 SDF SMILES Flexibase

4888814

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-acetylphenyl)-2-[(7-ethyl-3,8-dimethyl-9-thia-2,4-diazabicyclo[4.3.0]nona-1,3,5,7-tetraen-5-yl) N-(4-acetylphenyl)-2-[(7-ethyl-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)	3.87	-1.19	-17.36	1	5	0	71	399.541	6	↓ MOL2 SDF SMILES Flexibase

4888815

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7-ethyl-3,8-dimethyl-9-thia-2,4-diazabicyclo[4.3.0]nona-1,3,5,7-tetraen-5-yl)sulfanyl]-N-(3-fluo 2-[(7-ethyl-3,8-dimethyl-9-thia-…

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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)	4.11	-0.95	-13.98	1	4	0	54	375.494	5	↓ MOL2 SDF SMILES Flexibase

4888817

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7-ethyl-3,8-dimethyl-9-thia-2,4-diazabicyclo[4.3.0]nona-1,3,5,7-tetraen-5-yl)sulfanyl]-N-(2-fluo 2-[(7-ethyl-3,8-dimethyl-9-thia-…

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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)	4.09	-0.88	-10.49	1	4	0	54	375.494	5	↓ MOL2 SDF SMILES Flexibase

4888818

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chlorophenyl)-2-[(7-ethyl-3,8-dimethyl-9-thia-2,4-diazabicyclo[4.3.0]nona-1,3,5,7-tetraen-5-yl) N-(2-chlorophenyl)-2-[(7-ethyl-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)	4.60	-1.64	-9.97	1	4	0	54	391.949	5	↓ MOL2 SDF SMILES Flexibase

4888820

Analogs

4888806

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,5-dimethylphenyl)-2-[(7-ethyl-3,8-dimethyl-9-thia-2,4-diazabicyclo[4.3.0]nona-1,3,5,7-tetraen-5 N-(2,5-dimethylphenyl)-2-[(7-eth…

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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	-0.78	-11.75	1	4	0	54	385.558	5	↓ MOL2 SDF SMILES Flexibase

4888821

Analogs

4888808

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7-ethyl-3,8-dimethyl-9-thia-2,4-diazabicyclo[4.3.0]nona-1,3,5,7-tetraen-5-yl)sulfanyl]-N-(2,4,6- 2-[(7-ethyl-3,8-dimethyl-9-thia-…

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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)	4.24	-0.46	-11.31	1	4	0	54	399.585	5	↓ MOL2 SDF SMILES Flexibase

4888823

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7-ethyl-3,8-dimethyl-9-thia-2,4-diazabicyclo[4.3.0]nona-1,3,5,7-tetraen-5-yl)sulfanyl]-N-(2-meth 2-[(7-ethyl-3,8-dimethyl-9-thia-…

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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)	3.98	-1.51	-11.52	1	5	0	64	387.53	6	↓ MOL2 SDF SMILES Flexibase

4888824

Analogs

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Popular Name: 2-[(7-ethyl-3,8-dimethyl-9-thia-2,4-diazabicyclo[4.3.0]nona-1,3,5,7-tetraen-5-yl)sulfanyl]-N-(4-fluo 2-[(7-ethyl-3,8-dimethyl-9-thia-…

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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)	4.14	-0.95	-12.12	1	4	0	54	375.494	5	↓ MOL2 SDF SMILES Flexibase

4888827

Analogs

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Popular Name: N-(3-acetylphenyl)-2-[(7-ethyl-3,8-dimethyl-9-thia-2,4-diazabicyclo[4.3.0]nona-1,3,5,7-tetraen-5-yl) N-(3-acetylphenyl)-2-[(7-ethyl-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)	3.85	-1.24	-19.88	1	5	0	71	399.541	6	↓ MOL2 SDF SMILES Flexibase

4888834

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7-ethyl-3-isopropyl-8-methyl-9-thia-2,4-diazabicyclo[4.3.0]nona-1,3,5,7-tetraen-5-yl)sulfanyl]-N 2-[(7-ethyl-3-isopropyl-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)	5.15	-0.51	-10.03	1	4	0	54	403.548	6	↓ MOL2 SDF SMILES Flexibase

4888837

Analogs

1340345
1340386

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Popular Name: 2-[(7-ethyl-3-isopropyl-8-methyl-9-thia-2,4-diazabicyclo[4.3.0]nona-1,3,5,7-tetraen-5-yl)sulfanyl]-N 2-[(7-ethyl-3-isopropyl-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)	5.04	-1.14	-11.13	1	5	0	64	415.584	7	↓ MOL2 SDF SMILES Flexibase

4888849

Analogs

4799231

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Popular Name: N-(3-nitrophenyl)-2-[(3,7,8-trimethyl-9-thia-2,4-diazabicyclo[4.3.0]nona-1,3,5,7-tetraen-5-yl)sulfan N-(3-nitrophenyl)-2-[(3,7,8-trim…

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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)	3.44	-1.4	-19.74	1	7	0	100	388.474	5	↓ MOL2 SDF SMILES Flexibase

15935468

Analogs

1340345

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Popular Name: 2-(2-ethyl-5,6-dimethyl-thieno[3,2-e]pyrimidin-4-yl)sulfanyl-N-(2-methoxy-5-methyl-phenyl)acetamide 2-(2-ethyl-5,6-dimethyl-thieno[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)	4.51	8.82	-12.09	1	5	0	64	401.557	6	↓ MOL2 SDF SMILES Flexibase

15935727

Analogs

1340345
1340386

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-ethyl-5,6-dimethyl-thieno[3,2-e]pyrimidin-4-yl)sulfanyl-N-(2-methoxyphenyl)acetamide 2-(2-ethyl-5,6-dimethyl-thieno[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)	4.09	8.15	-11.98	1	5	0	64	387.53	6	↓ MOL2 SDF SMILES Flexibase

15935806

Analogs

1340345

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Popular Name: N-(2,5-dimethoxyphenyl)-2-(2-ethyl-5,6-dimethyl-thieno[3,2-e]pyrimidin-4-yl)sulfanyl-acetamide N-(2,5-dimethoxyphenyl)-2-(2-eth…

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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	7.43	-14.26	1	6	0	73	417.556	7	↓ MOL2 SDF SMILES Flexibase

16872254

Analogs

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Popular Name: (2R)-N-(3-sulfamoylphenyl)-2-(2,5,6-trimethylthieno[3,2-e]pyrimidin-4-yl)sulfanyl-propanamide (2R)-N-(3-sulfamoylphenyl)-2-(2,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.54	4.16	-18.22	3	7	0	115	436.584	5	↓ MOL2 SDF SMILES Flexibase

16872255

Analogs

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Popular Name: (2S)-N-(3-sulfamoylphenyl)-2-(2,5,6-trimethylthieno[3,2-e]pyrimidin-4-yl)sulfanyl-propanamide (2S)-N-(3-sulfamoylphenyl)-2-(2,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.54	4.17	-18.07	3	7	0	115	436.584	5	↓ MOL2 SDF SMILES Flexibase

55568345

Analogs

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Popular Name: N-[3-(3-cyanopropoxy)phenyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-acetamide N-[3-(3-cyanopropoxy)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)	3.18	9.72	-21.11	1	6	0	88	412.54	8	↓ MOL2 SDF SMILES Flexibase

49544274

Analogs

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Popular Name: 2-(2,6-diethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(3-hydroxyphenyl)acetamide 2-(2,6-diethylthieno[2,3-d]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)	3.77	6.44	-13.76	2	5	0	75	373.503	6	↓ MOL2 SDF SMILES Flexibase

49547494

Analogs

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Popular Name: 2-(2,6-diethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(4-hydroxyphenyl)acetamide 2-(2,6-diethylthieno[2,3-d]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)	3.80	6.43	-12.94	2	5	0	75	373.503	6	↓ MOL2 SDF SMILES Flexibase

49565063

Analogs

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Popular Name: 2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzamide 2-[[2-(5,6-dimethylthieno[2,3-d]…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.19	5.48	-14.81	3	6	0	98	372.475	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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filter.purchasability = annotated
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Structural Results Found: (before additional filtering)

SQL Query Was

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