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ZINC Item

Suppliers, Protomers, & Similar Substances

50065393

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)	0.59	6.62	-57.48	1	7	1	78	297.36	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.59	4.24	-20.73	0	7	0	77	296.352	7	↓ MOL2 SDF SMILES Flexibase

50065450

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)	0.30	4.75	-22.28	0	7	0	77	310.379	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.30	7.1	-61.5	1	7	1	78	311.387	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.30	7.5	-110	2	7	2	79	312.395	7	↓ MOL2 SDF SMILES Flexibase

20130013

Analogs

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Popular Name: 2-methyl-7-(piperazin-1-ylmethyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one 2-methyl-7-(piperazin-1-ylmethyl…

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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)	-0.50	2.21	-53.58	2	6	1	67	266.35	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.50	0.8	-14.87	1	6	0	63	265.342	2	↓ MOL2 SDF SMILES Flexibase

20130016

Analogs

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Popular Name: 2-ethyl-7-(piperazin-1-ylmethyl)-[1,3,4]thiadiazolo[2,3-b]pyrimidin-5-one 2-ethyl-7-(piperazin-1-ylmethyl)…

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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	3.02	-53.34	2	6	1	67	280.377	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.08	1.61	-14.43	1	6	0	63	279.369	3	↓ MOL2 SDF SMILES Flexibase

52845533

Analogs

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Popular Name: 7-[(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one 7-[(7-fluoro-3,4-dihydro-2H-quin…

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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	8.57	-16.7	0	5	0	51	330.388	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.55	8.65	-43.63	1	5	1	52	331.396	2	↓ MOL2 SDF SMILES Flexibase

52875691

Analogs

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Popular Name: 2-ethyl-7-[(2-methylsulfanylanilino)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one 2-ethyl-7-[(2-methylsulfanylanil…

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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)	2.62	7.11	-15.53	1	5	0	59	332.454	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.62	7.53	-38.2	2	5	1	61	333.462	5	↓ MOL2 SDF SMILES Flexibase

52877478

Analogs

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Popular Name: 7-[(2,6-dimethylanilino)methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one 7-[(2,6-dimethylanilino)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)	2.10	7.2	-14.13	1	5	0	59	314.414	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.10	7.63	-39.45	2	5	1	61	315.422	4	↓ MOL2 SDF SMILES Flexibase

52891149

Analogs

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Popular Name: 7-[[cyclopropylmethyl(propyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one 7-[[cyclopropylmethyl(propyl)ami…

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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)	2.53	9.59	-45.63	1	5	1	52	307.443	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	6.6	-13.47	0	5	0	51	306.435	7	↓ MOL2 SDF SMILES Flexibase

52907873

Analogs

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Popular Name: 2-methyl-7-[[methyl-[(1R)-1-(p-tolyl)ethyl]amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one 2-methyl-7-[[methyl-[(1R)-1-(p-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)	2.61	7.43	-14.75	0	5	0	51	328.441	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	9.47	-47.64	1	5	1	52	329.449	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.61	7.85	-37.37	1	5	1	52	329.449	4	↓ MOL2 SDF SMILES Flexibase

52907875

Analogs

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Popular Name: 2-methyl-7-[[methyl-[(1S)-1-(p-tolyl)ethyl]amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one 2-methyl-7-[[methyl-[(1S)-1-(p-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)	2.61	8	-14.63	0	5	0	51	328.441	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	10.03	-47.77	1	5	1	52	329.449	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.61	8.2	-37.04	1	5	1	52	329.449	4	↓ MOL2 SDF SMILES Flexibase

53360828

Analogs

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Popular Name: 7-[[cyclohexylmethyl(cyclopropyl)amino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one 7-[[cyclohexylmethyl(cyclopropyl…

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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)	2.86	9.63	-47.41	1	5	1	52	333.481	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.86	7.79	-13.55	0	5	0	51	332.473	5	↓ MOL2 SDF SMILES Flexibase

53361623

Analogs

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Popular Name: 2-ethyl-7-[(1-isobutyltetrazol-5-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one 2-ethyl-7-[(1-isobutyltetrazol-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)	1.99	6.2	-17.62	0	8	0	91	351.461	6	↓ MOL2 SDF SMILES Flexibase

36118372

Analogs

15943630

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Popular Name: (3S)-N-[3-[(3S,5R)-3,5-dimethyl-1-piperidyl]propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrim (3S)-N-[3-[(3S,5R)-3,5-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)	2.70	10.44	-57.78	2	8	1	84	447.629	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.70	10.85	-84.96	3	8	2	85	448.637	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.89	8.35	-79.75	3	8	2	89	448.637	6	↓ MOL2 SDF SMILES Flexibase

36118375

Analogs

15943633

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Popular Name: (3S)-N-[3-[(2S,6R)-2,6-dimethyl-1-piperidyl]propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrim (3S)-N-[3-[(2S,6R)-2,6-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)	2.65	9.94	-53.39	2	8	1	84	447.629	6	↓ MOL2 SDF SMILES Flexibase

20897130

Analogs

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Popular Name: 7-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[2,3-b]pyrimid 7-[[5-(2-chlorophenyl)-1,3,4-oxa…

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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)	3.79	5.29	-19.01	0	7	0	86	405.892	5	↓ MOL2 SDF SMILES Flexibase

20897177

Analogs

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Popular Name: 2-ethyl-7-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[2,3-b]pyrimidi 2-ethyl-7-[[5-(4-nitrophenyl)-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)	3.12	5.02	-18.48	0	10	0	132	416.444	6	↓ MOL2 SDF SMILES Flexibase

20897180

Analogs

15833188

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Popular Name: 2-isobutyl-7-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[2,3-b]pyrim 2-isobutyl-7-[[5-(4-nitrophenyl)…

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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	6.49	-18.04	0	10	0	132	444.498	7	↓ MOL2 SDF SMILES Flexibase

21532087

Analogs

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Popular Name: 2-ethyl-7-[[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]methyl]-[1,3,4]thiadiazolo[2,3-b]pyrimidin 2-ethyl-7-[[5-(4-fluorophenyl)-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)	2.12	5.52	-18.91	0	8	0	95	373.369	4	↓ MOL2 SDF SMILES Flexibase

21534576

Analogs

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Popular Name: 2-phenyl-7-(4-(2-(trifluoromethyl)benzoyl)piperazin-1-yl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one 2-phenyl-7-(4-(2-(trifluoromethy…

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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)	3.90	10.63	-21.63	0	7	0	71	485.491	4	↓ MOL2 SDF SMILES Flexibase

21534578

Analogs

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Popular Name: 7-(4-(thiophene-2-carbonyl)piperazin-1-yl)-2-(p-tolyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one 7-(4-(thiophene-2-carbonyl)piper…

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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	9.35	-17.93	0	7	0	71	437.55	3	↓ MOL2 SDF SMILES Flexibase

21534581

Analogs

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Popular Name: 7-(4-(furan-2-carbonyl)piperazin-1-yl)-2-(p-tolyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one 7-(4-(furan-2-carbonyl)piperazin…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.23	8.59	-17.81	0	8	0	84	421.482	3	↓ MOL2 SDF SMILES Flexibase

21537168

Analogs

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Popular Name: 2-methyl-7-[[2-(o-tolyl)-7-oxo-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl]sulfanylmethyl]-[1,3,4]thiadiaz 2-methyl-7-[[2-(o-tolyl)-7-oxo-6…

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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	9.92	-21.77	1	9	0	110	437.51	4	↓ MOL2 SDF SMILES Flexibase

21537185

Analogs

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Popular Name: 7-[[7-oxo-2-(p-tolyl)-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl]sulfanylmethyl]-2-propyl-[1,3,4]thiadiaz 7-[[7-oxo-2-(p-tolyl)-6H-pyrazol…

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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	10.99	-21.35	1	9	0	110	465.564	6	↓ MOL2 SDF SMILES Flexibase

21537187

Analogs

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Popular Name: 2-cyclopropyl-7-[[7-oxo-2-(p-tolyl)-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl]sulfanylmethyl]-[1,3,4]thi 2-cyclopropyl-7-[[7-oxo-2-(p-tol…

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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)	3.22	10.98	-20.83	1	9	0	110	463.548	5	↓ MOL2 SDF SMILES Flexibase

21537201

Analogs

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Popular Name: 7-[[2-(2-chlorophenyl)-7-oxo-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl]sulfanylmethyl]-2-methyl-[1,3,4]t 7-[[2-(2-chlorophenyl)-7-oxo-6H-…

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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)	3.04	9.68	-24.14	1	9	0	110	457.928	4	↓ MOL2 SDF SMILES Flexibase

21537203

Analogs

9640753

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Popular Name: 7-[[2-(2-chlorophenyl)-7-oxo-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl]sulfanylmethyl]-2-ethyl-[1,3,4]th 7-[[2-(2-chlorophenyl)-7-oxo-6H-…

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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)	3.61	10.51	-23.76	1	9	0	110	471.955	5	↓ MOL2 SDF SMILES Flexibase

21537226

Analogs

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Popular Name: 7-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl]sulfanylmethyl]-2-methyl-[1,3,4]t 7-[[2-(2-fluorophenyl)-7-oxo-6H-…

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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)	2.52	8.99	-25.56	1	9	0	110	441.473	4	↓ MOL2 SDF SMILES Flexibase

21537228

Analogs

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Popular Name: 2-ethyl-7-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl]sulfanylmethyl]-[1,3,4]th 2-ethyl-7-[[2-(2-fluorophenyl)-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)	3.09	9.82	-25.2	1	9	0	110	455.5	5	↓ MOL2 SDF SMILES Flexibase

21537230

Analogs

9640934

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Popular Name: 7-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl]sulfanylmethyl]-2-propyl-[1,3,4]t 7-[[2-(2-fluorophenyl)-7-oxo-6H-…

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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	10.57	-24.71	1	9	0	110	469.527	6	↓ MOL2 SDF SMILES Flexibase

21537232

Analogs

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Popular Name: 2-cyclopropyl-7-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl]sulfanylmethyl]-[1, 2-cyclopropyl-7-[[2-(2-fluorophe…

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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)	2.89	10.56	-24.24	1	9	0	110	467.511	5	↓ MOL2 SDF SMILES Flexibase

21537334

Analogs

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Popular Name: 2-ethyl-7-[[2-(2-furyl)-7-oxo-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl]sulfanylmethyl]-[1,3,4]thiadiazo 2-ethyl-7-[[2-(2-furyl)-7-oxo-6H…

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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)	2.12	7.35	-24.39	1	10	0	123	427.471	5	↓ MOL2 SDF SMILES Flexibase

21537524

Analogs

15732756

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Popular Name: N-isopentyl-2-morpholino-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide N-isopentyl-2-morpholino-5-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)	1.13	3.37	-11.15	1	8	0	89	351.432	5	↓ MOL2 SDF SMILES Flexibase

21537526

Analogs

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Popular Name: N-[(3-chlorophenyl)methyl]-2-[(3R)-3-methyl-1-piperidyl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6 N-[(3-chlorophenyl)methyl]-2-[(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)	2.83	7.7	-10.76	1	7	0	80	417.922	4	↓ MOL2 SDF SMILES Flexibase

21537528

Analogs

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Popular Name: N-[(3-chlorophenyl)methyl]-2-[(3S)-3-methyl-1-piperidyl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6 N-[(3-chlorophenyl)methyl]-2-[(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)	2.83	7.86	-10.16	1	7	0	80	417.922	4	↓ MOL2 SDF SMILES Flexibase

21537530

Analogs

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Popular Name: 2-[(3R)-3-methyl-1-piperidyl]-5-oxo-N-(2-pyridylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carbox 2-[(3R)-3-methyl-1-piperidyl]-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)	1.01	5.35	-13.62	1	8	0	92	384.465	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.01	5.73	-34.33	2	8	1	94	385.473	4	↓ MOL2 SDF SMILES Flexibase

21537532

Analogs

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Popular Name: 2-[(3S)-3-methyl-1-piperidyl]-5-oxo-N-(2-pyridylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carbox 2-[(3S)-3-methyl-1-piperidyl]-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)	1.01	5.52	-13.32	1	8	0	92	384.465	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.01	5.9	-34.05	2	8	1	94	385.473	4	↓ MOL2 SDF SMILES Flexibase

21537534

Analogs

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Popular Name: 2-[(3R)-3-methyl-1-piperidyl]-5-oxo-N-(3-pyridylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carbox 2-[(3R)-3-methyl-1-piperidyl]-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)	0.94	5.41	-12.2	1	8	0	92	384.465	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.94	5.84	-38.3	2	8	1	94	385.473	4	↓ MOL2 SDF SMILES Flexibase

21537536

Analogs

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Popular Name: 2-[(3S)-3-methyl-1-piperidyl]-5-oxo-N-(3-pyridylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carbox 2-[(3S)-3-methyl-1-piperidyl]-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)	0.94	5.57	-11.68	1	8	0	92	384.465	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.94	6.01	-38.22	2	8	1	94	385.473	4	↓ MOL2 SDF SMILES Flexibase

21537538

Analogs

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Popular Name: N-benzyl-2-[(3R)-3-methyl-1-piperidyl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide N-benzyl-2-[(3R)-3-methyl-1-pipe…

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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)	2.18	7.19	-10.9	1	7	0	80	383.477	4	↓ MOL2 SDF SMILES Flexibase

21537539

Analogs

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Popular Name: N-benzyl-2-[(3S)-3-methyl-1-piperidyl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide N-benzyl-2-[(3S)-3-methyl-1-pipe…

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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)	2.18	7.36	-10.45	1	7	0	80	383.477	4	↓ MOL2 SDF SMILES Flexibase

21537541

Analogs

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Popular Name: N-[(2-chlorophenyl)methyl]-2-[(3R)-3-methyl-1-piperidyl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6 N-[(2-chlorophenyl)methyl]-2-[(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)	2.81	7.62	-11.96	1	7	0	80	417.922	4	↓ MOL2 SDF SMILES Flexibase

21537543

Analogs

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Popular Name: N-[(2-chlorophenyl)methyl]-2-[(3S)-3-methyl-1-piperidyl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6 N-[(2-chlorophenyl)methyl]-2-[(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)	2.81	7.79	-11.4	1	7	0	80	417.922	4	↓ MOL2 SDF SMILES Flexibase

21537545

Analogs

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Popular Name: N-[(4-chlorophenyl)methyl]-2-[(3R)-3-methyl-1-piperidyl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6 N-[(4-chlorophenyl)methyl]-2-[(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)	2.86	7.71	-10.14	1	7	0	80	417.922	4	↓ MOL2 SDF SMILES Flexibase

21537547

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Popular Name: N-[(4-chlorophenyl)methyl]-2-[(3S)-3-methyl-1-piperidyl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6 N-[(4-chlorophenyl)methyl]-2-[(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)	2.86	7.88	-9.59	1	7	0	80	417.922	4	↓ MOL2 SDF SMILES Flexibase

21537549

Analogs

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Popular Name: N-(4-chloro-2-methyl-phenyl)-2-[(3R)-3-methyl-1-piperidyl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine N-(4-chloro-2-methyl-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)	3.53	8.47	-9.97	1	7	0	80	417.922	3	↓ MOL2 SDF SMILES Flexibase

21537551

Analogs

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Popular Name: N-(4-chloro-2-methyl-phenyl)-2-[(3S)-3-methyl-1-piperidyl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine N-(4-chloro-2-methyl-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)	3.53	8.65	-9.48	1	7	0	80	417.922	3	↓ MOL2 SDF SMILES Flexibase

21537553

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Popular Name: N-[2-(4-chlorophenyl)ethyl]-2-[(3R)-3-methyl-1-piperidyl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine- N-[2-(4-chlorophenyl)ethyl]-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)	3.26	8.66	-10.43	1	7	0	80	431.949	5	↓ MOL2 SDF SMILES Flexibase

21537555

Analogs

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Popular Name: N-[2-(4-chlorophenyl)ethyl]-2-[(3S)-3-methyl-1-piperidyl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine- N-[2-(4-chlorophenyl)ethyl]-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)	3.26	8.67	-10.44	1	7	0	80	431.949	5	↓ MOL2 SDF SMILES Flexibase

21537557

Analogs

15864504
15864505

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Popular Name: N-cycloheptyl-2-[(3R)-3-methyl-1-piperidyl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide N-cycloheptyl-2-[(3R)-3-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)	3.19	7.27	-9.72	1	7	0	80	389.525	3	↓ MOL2 SDF SMILES Flexibase

21537559

Analogs

15864504
15864505

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Popular Name: N-cycloheptyl-2-[(3S)-3-methyl-1-piperidyl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide N-cycloheptyl-2-[(3S)-3-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)	3.19	7.44	-9.28	1	7	0	80	389.525	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 9358 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
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