UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1S)-1-[4-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-chloro-phenyl]ethan (1S)-1-[4-[(4aS,7aS)-3,4a,5,6,7,…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.24 5.94 -48.85 3 3 1 40 281.807 2 ↓
Hi High (pH 8-9.5) 1.24 5.61 -3.52 2 3 0 38 280.799 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[4-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-chloro-phenyl]ethan (1R)-1-[4-[(4aS,7aS)-3,4a,5,6,7,…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.24 5.93 -48.59 3 3 1 40 281.807 2 ↓
Hi High (pH 8-9.5) 1.24 5.63 -2.89 2 3 0 38 280.799 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[4-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-chloro-phenyl]-N-me (1S)-1-[4-[(4aS,7aS)-3,4a,5,6,7,…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.49 7.7 -43.27 2 3 1 29 295.834 3 ↓
Hi High (pH 8-9.5) 3.49 6.53 -2.6 1 3 0 24 294.826 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[4-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-chloro-phenyl]-N-me (1R)-1-[4-[(4aS,7aS)-3,4a,5,6,7,…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.49 7.7 -43.05 2 3 1 29 295.834 3 ↓
Hi High (pH 8-9.5) 3.49 6.53 -3.22 1 3 0 24 294.826 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[4-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-chloro-phenyl]-N-et (1S)-1-[4-[(4aS,7aS)-3,4a,5,6,7,…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.87 8.56 -41.88 2 3 1 29 309.861 4 ↓
Hi High (pH 8-9.5) 3.87 7.46 -3 1 3 0 24 308.853 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[4-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-chloro-phenyl]-N-et (1R)-1-[4-[(4aS,7aS)-3,4a,5,6,7,…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.87 8.55 -41.72 2 3 1 29 309.861 4 ↓
Hi High (pH 8-9.5) 3.87 7.44 -2.39 1 3 0 24 308.853 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[4-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-bromo-phenyl]ethana (1S)-1-[4-[(4aS,7aS)-3,4a,5,6,7,…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.37 6.07 -48.83 3 3 1 40 326.258 2 ↓
Hi High (pH 8-9.5) 1.37 5.74 -3.41 2 3 0 38 325.25 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[4-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-bromo-phenyl]ethana (1R)-1-[4-[(4aS,7aS)-3,4a,5,6,7,…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.37 6.06 -48.66 3 3 1 40 326.258 2 ↓
Hi High (pH 8-9.5) 1.37 5.76 -2.73 2 3 0 38 325.25 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[4-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-bromo-phenyl]-N-met (1S)-1-[4-[(4aS,7aS)-3,4a,5,6,7,…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.62 7.84 -43.26 2 3 1 29 340.285 3 ↓
Hi High (pH 8-9.5) 3.62 6.66 -2.43 1 3 0 24 339.277 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[4-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-bromo-phenyl]-N-met (1R)-1-[4-[(4aS,7aS)-3,4a,5,6,7,…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.62 7.84 -43.05 2 3 1 29 340.285 3 ↓
Hi High (pH 8-9.5) 3.62 6.66 -3.05 1 3 0 24 339.277 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[4-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-bromo-phenyl]-N-eth (1S)-1-[4-[(4aS,7aS)-3,4a,5,6,7,…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.00 8.69 -41.81 2 3 1 29 354.312 4 ↓
Hi High (pH 8-9.5) 4.00 7.59 -2.89 1 3 0 24 353.304 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[4-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-bromo-phenyl]-N-eth (1R)-1-[4-[(4aS,7aS)-3,4a,5,6,7,…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.00 8.68 -41.72 2 3 1 29 354.312 4 ↓
Hi High (pH 8-9.5) 4.00 7.57 -2.27 1 3 0 24 353.304 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-1,3,4-thiadiazole-2-thiol 5-[(4aR,7aR)-3,4a,5,6,7,7a-hexah…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.00 4.52 -41.41 0 4 -1 38 242.349 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-1,3,4-thiadiazole-2-thiol 5-[(4aS,7aR)-3,4a,5,6,7,7a-hexah…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.00 4.35 -41.31 0 4 -1 38 242.349 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-1,3,4-thiadiazole-2-thiol 5-[(4aR,7aS)-3,4a,5,6,7,7a-hexah…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.00 4.54 -41.28 0 4 -1 38 242.349 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-1,3,4-thiadiazole-2-thiol 5-[(4aS,7aS)-3,4a,5,6,7,7a-hexah…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.00 4.53 -41.81 0 4 -1 38 242.349 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-1,3,4-thiadiazol-2-yl]sul 2-[[5-[(4aR,7aR)-3,4a,5,6,7,7a-h…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.45 5.87 -44.89 0 6 -1 78 300.385 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-1,3,4-thiadiazol-2-yl]sul 2-[[5-[(4aS,7aR)-3,4a,5,6,7,7a-h…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.45 5.69 -44.71 0 6 -1 78 300.385 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-1,3,4-thiadiazol-2-yl]sul 2-[[5-[(4aR,7aS)-3,4a,5,6,7,7a-h…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.45 5.88 -44.78 0 6 -1 78 300.385 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-1,3,4-thiadiazol-2-yl]sul 2-[[5-[(4aS,7aS)-3,4a,5,6,7,7a-h…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.45 5.87 -45.19 0 6 -1 78 300.385 4 ↓

Analogs

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Popular Name: 5-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-methyl-aniline 5-[(4aS,7aS)-3,4a,5,6,7,7a-hexah…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.63 5.1 -3.89 2 3 0 38 232.327 1 ↓

Analogs

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Popular Name: 5-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-methyl-aniline 5-[(4aS,7aR)-3,4a,5,6,7,7a-hexah…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.63 5.11 -4.17 2 3 0 38 232.327 1 ↓

Analogs

44420628
44420628
44420631
44420631
44420622
44420622
44420625
44420625
44293207
44293207

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]-2-propyl-pentanenitril 2-[(4aS,7aS)-3,4a,5,6,7,7a-hexah…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.12 6.58 -6.24 0 4 0 53 278.396 5 ↓

Analogs

44420628
44420628
44420631
44420631
44420622
44420622
44420625
44420625
44293207
44293207

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]-2-propyl-pentanenitril 2-[(4aS,7aR)-3,4a,5,6,7,7a-hexah…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.12 6.87 -5.79 0 4 0 53 278.396 5 ↓

Analogs

44420628
44420628
44420631
44420631
44420622
44420622
44420625
44420625
44293207
44293207

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]-2-propyl-pentanenitril 2-[(4aR,7aS)-3,4a,5,6,7,7a-hexah…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.12 6.75 -6.16 0 4 0 53 278.396 5 ↓

Analogs

44420628
44420628
44420631
44420631
44420622
44420622
44420625
44420625
44293207
44293207

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]-2-propyl-pentanenitril 2-[(4aR,7aR)-3,4a,5,6,7,7a-hexah…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.12 6.66 -6 0 4 0 53 278.396 5 ↓

Analogs

44420622
44420622
44420625
44420625
44420628
44420628
44420631
44420631

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]butanenitrile (2S)-2-[(4aS,7aS)-3,4a,5,6,7,7a-…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.43 4.55 -8.01 0 4 0 53 222.288 2 ↓

Analogs

44420622
44420622
44420625
44420625
44420628
44420628
44420631
44420631

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]butanenitrile (2R)-2-[(4aS,7aS)-3,4a,5,6,7,7a-…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.43 4.47 -7.25 0 4 0 53 222.288 2 ↓

Analogs

44420622
44420622
44420625
44420625
44420628
44420628
44420631
44420631

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]butanenitrile (2S)-2-[(4aS,7aR)-3,4a,5,6,7,7a-…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.43 4.68 -7.36 0 4 0 53 222.288 2 ↓

Analogs

44420622
44420622
44420625
44420625
44420628
44420628
44420631
44420631

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]butanenitrile (2R)-2-[(4aS,7aR)-3,4a,5,6,7,7a-…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.43 4.69 -8.15 0 4 0 53 222.288 2 ↓

Analogs

44420622
44420622
44420625
44420625
44420631
44420631
44420628
44420628
44293207
44293207

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]pentanenitrile (2S)-2-[(4aS,7aS)-3,4a,5,6,7,7a-…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.98 5.32 -8 0 4 0 53 236.315 3 ↓

Analogs

44420622
44420622
44420625
44420625
44420631
44420631
44420628
44420628
44293207
44293207

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]pentanenitrile (2R)-2-[(4aS,7aS)-3,4a,5,6,7,7a-…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.98 5.25 -7.26 0 4 0 53 236.315 3 ↓

Analogs

44420622
44420622
44420625
44420625
44420631
44420631
44420628
44420628
44293207
44293207

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]pentanenitrile (2S)-2-[(4aS,7aR)-3,4a,5,6,7,7a-…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.98 5.46 -7.28 0 4 0 53 236.315 3 ↓

Analogs

44420622
44420622
44420625
44420625
44420631
44420631
44420628
44420628
44293207
44293207

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]pentanenitrile (2R)-2-[(4aS,7aR)-3,4a,5,6,7,7a-…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.98 5.47 -8.12 0 4 0 53 236.315 3 ↓

Analogs

44420622
44420622
44420625
44420625
44420628
44420628
44420631
44420631

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]-3-methyl-butaneni (2S)-2-[(4aS,7aS)-3,4a,5,6,7,7a-…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.42 5.1 -7.3 0 4 0 53 236.315 2 ↓

Analogs

44420622
44420622
44420625
44420625
44420628
44420628
44420631
44420631

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]-3-methyl-butaneni (2R)-2-[(4aS,7aS)-3,4a,5,6,7,7a-…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.42 5.04 -6.63 0 4 0 53 236.315 2 ↓

Analogs

44420622
44420622
44420625
44420625
44420628
44420628
44420631
44420631

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]-3-methyl-butaneni (2S)-2-[(4aS,7aR)-3,4a,5,6,7,7a-…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.42 5.23 -6.75 0 4 0 53 236.315 2 ↓

Analogs

44420622
44420622
44420625
44420625
44420628
44420628
44420631
44420631

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]-3-methyl-butaneni (2R)-2-[(4aS,7aR)-3,4a,5,6,7,7a-…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.42 5.24 -7.48 0 4 0 53 236.315 2 ↓

Analogs

41109830
41109830
41109832
41109832
41109834
41109834
41109836
41109836
41109388
41109388

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-benzyl-3-oxo-propaneni (2S)-3-[(4aS,7aS)-3,4a,5,6,7,7a-…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.35 7.51 -8.54 0 4 0 53 284.359 3 ↓

Analogs

41109830
41109830
41109832
41109832
41109834
41109834
41109836
41109836
41109388
41109388

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-benzyl-3-oxo-propaneni (2R)-3-[(4aS,7aS)-3,4a,5,6,7,7a-…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.35 7.43 -7.84 0 4 0 53 284.359 3 ↓

Analogs

41109830
41109830
41109832
41109832
41109834
41109834
41109836
41109836
41109388
41109388

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-benzyl-3-oxo-propaneni (2S)-3-[(4aS,7aR)-3,4a,5,6,7,7a-…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.35 7.64 -7.8 0 4 0 53 284.359 3 ↓

Analogs

41109830
41109830
41109832
41109832
41109834
41109834
41109836
41109836
41109388
41109388

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-benzyl-3-oxo-propaneni (2R)-3-[(4aS,7aR)-3,4a,5,6,7,7a-…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.35 7.65 -8.65 0 4 0 53 284.359 3 ↓

Analogs

44420622
44420622
44420625
44420625
44420628
44420628
44420631
44420631

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-methyl-3-oxo-propaneni (2S)-3-[(4aS,7aS)-3,4a,5,6,7,7a-…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.92 4.02 -13.77 0 4 0 53 208.261 1 ↓

Analogs

44420622
44420622
44420625
44420625
44420628
44420628
44420631
44420631

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-methyl-3-oxo-propaneni (2R)-3-[(4aS,7aS)-3,4a,5,6,7,7a-…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.92 3.95 -13.96 0 4 0 53 208.261 1 ↓

Analogs

44420622
44420622
44420625
44420625
44420628
44420628
44420631
44420631

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-methyl-3-oxo-propaneni (2S)-3-[(4aS,7aR)-3,4a,5,6,7,7a-…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.92 4.2 -9.6 0 4 0 53 208.261 1 ↓

Analogs

44420622
44420622
44420625
44420625
44420628
44420628
44420631
44420631

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-methyl-3-oxo-propaneni (2R)-3-[(4aS,7aR)-3,4a,5,6,7,7a-…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.92 4.18 -13.94 0 4 0 53 208.261 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,7aS)-N-cyclopentyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamidine (4aS,7aS)-N-cyclopentyl-3,4a,5,6…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.92 6.71 -28.42 3 4 1 50 238.355 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,7aR)-N-cyclopentyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamidine (4aS,7aR)-N-cyclopentyl-3,4a,5,6…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.92 6.96 -28.96 3 4 1 50 238.355 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,7aS)-N-phenyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamidine (4aS,7aS)-N-phenyl-3,4a,5,6,7,7a…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.22 7.33 -27.27 3 4 1 50 246.334 3 ↓
Mid Mid (pH 6-8) 2.09 7.84 -5.87 2 4 0 51 245.326 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,7aR)-N-phenyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamidine (4aS,7aR)-N-phenyl-3,4a,5,6,7,7a…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.22 7.11 -29.47 3 4 1 50 246.334 3 ↓
Mid Mid (pH 6-8) 2.09 7.62 -5.86 2 4 0 51 245.326 2 ↓

Parameters Provided:

ring.id = 1410
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 = 1410 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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