UCSF
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Analogs

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Popular Name: 2,4-dibromo-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]benzenesulfonamide 2,4-dibromo-N-[(1R,8R)-2,3,5,6,7…

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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) 3.09 5.71 -40.99 2 4 1 51 425.166 3 ↓
Hi High (pH 8-9.5) 3.09 5.53 -35.63 1 4 0 53 424.158 3 ↓

Analogs

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Popular Name: 2,4-dibromo-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]benzenesulfonamide 2,4-dibromo-N-[(1S,8R)-2,3,5,6,7…

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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) 3.09 5.4 -40.72 2 4 1 51 425.166 3 ↓
Hi High (pH 8-9.5) 3.09 5.15 -35.62 1 4 0 53 424.158 3 ↓

Analogs

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Popular Name: 2-bromo-4-fluoro-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]benzenesulfonamide 2-bromo-4-fluoro-N-[(1R,8R)-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.45 5.16 -41.39 2 4 1 51 364.26 3 ↓
Hi High (pH 8-9.5) 2.45 4.99 -35.51 1 4 0 53 363.252 3 ↓
Hi High (pH 8-9.5) 2.45 2.75 -6.71 1 4 0 49 363.252 3 ↓

Analogs

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Popular Name: 2-bromo-4-fluoro-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]benzenesulfonamide 2-bromo-4-fluoro-N-[(1S,8R)-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.45 4.86 -41.02 2 4 1 51 364.26 3 ↓
Hi High (pH 8-9.5) 2.45 4.61 -35.48 1 4 0 53 363.252 3 ↓
Hi High (pH 8-9.5) 2.45 2.35 -6.73 1 4 0 49 363.252 3 ↓

Analogs

46036412
46036412
46036413
46036413
46036484
46036484
46036485
46036485
48907844
48907844

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Popular Name: 4-(2-chloroethyl)-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]benzenesulfonamide 4-(2-chloroethyl)-N-[(1R,8R)-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.33 6.41 -43.5 2 4 1 51 329.873 5 ↓
Hi High (pH 8-9.5) 2.33 3.99 -8.85 1 4 0 49 328.865 5 ↓

Analogs

46036412
46036412
46036413
46036413
46036484
46036484
46036485
46036485
48907844
48907844

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2-chloroethyl)-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]benzenesulfonamide 4-(2-chloroethyl)-N-[(1S,8R)-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.33 6.06 -43.31 2 4 1 51 329.873 5 ↓
Hi High (pH 8-9.5) 2.33 3.55 -8.87 1 4 0 49 328.865 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]benzenesulfonamide 3-amino-N-[(1R,8R)-2,3,5,6,7,8-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) 0.60 2.22 -42.49 4 5 1 77 282.389 3 ↓
Hi High (pH 8-9.5) 0.60 -0.2 -8.94 3 5 0 75 281.381 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]benzenesulfonamide 3-amino-N-[(1S,8R)-2,3,5,6,7,8-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) 0.60 1.87 -42.35 4 5 1 77 282.389 3 ↓
Hi High (pH 8-9.5) 0.60 -0.64 -9.03 3 5 0 75 281.381 3 ↓

Analogs

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Popular Name: 2-amino-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]benzenesulfonamide 2-amino-N-[(1R,8R)-2,3,5,6,7,8-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) 0.98 2.6 -41.97 4 5 1 77 282.389 3 ↓
Hi High (pH 8-9.5) 0.98 0.17 -8.97 3 5 0 75 281.381 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]benzenesulfonamide 2-amino-N-[(1S,8R)-2,3,5,6,7,8-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) 0.98 2.29 -42.31 4 5 1 77 282.389 3 ↓
Hi High (pH 8-9.5) 0.98 -0.22 -8.85 3 5 0 75 281.381 3 ↓

Analogs

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Popular Name: 2-amino-4-fluoro-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]benzenesulfonamide 2-amino-4-fluoro-N-[(1R,8R)-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.12 2.67 -42.82 4 5 1 77 300.379 3 ↓
Hi High (pH 8-9.5) 1.12 0.25 -8.2 3 5 0 75 299.371 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-4-fluoro-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]benzenesulfonamide 2-amino-4-fluoro-N-[(1S,8R)-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.12 2.36 -43.15 4 5 1 77 300.379 3 ↓
Hi High (pH 8-9.5) 1.12 -0.15 -8.06 3 5 0 75 299.371 3 ↓

Analogs

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Popular Name: 5-amino-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-2-methyl-benzenesulfonamide 5-amino-N-[(1R,8R)-2,3,5,6,7,8-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) 1.00 3.12 -42.31 4 5 1 77 296.416 3 ↓
Hi High (pH 8-9.5) 1.00 0.69 -9.26 3 5 0 75 295.408 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-2-methyl-benzenesulfonamide 5-amino-N-[(1S,8R)-2,3,5,6,7,8-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) 1.00 2.81 -42.8 4 5 1 77 296.416 3 ↓
Hi High (pH 8-9.5) 1.00 0.3 -9.15 3 5 0 75 295.408 3 ↓

Analogs

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Popular Name: 5-amino-2-chloro-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]benzenesulfonamide 5-amino-2-chloro-N-[(1R,8R)-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.23 2.77 -41.8 4 5 1 77 316.834 3 ↓
Hi High (pH 8-9.5) 1.23 2.64 -41.37 3 5 0 79 315.826 3 ↓
Hi High (pH 8-9.5) 1.23 0.35 -8.69 3 5 0 75 315.826 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-2-chloro-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]benzenesulfonamide 5-amino-2-chloro-N-[(1S,8R)-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.23 2.52 -41.45 4 5 1 77 316.834 3 ↓
Hi High (pH 8-9.5) 1.23 2.25 -41.43 3 5 0 79 315.826 3 ↓
Hi High (pH 8-9.5) 1.23 0 -8.91 3 5 0 75 315.826 3 ↓

Analogs

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Popular Name: 4-amino-2-chloro-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]benzenesulfonamide 4-amino-2-chloro-N-[(1R,8R)-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.23 2.77 -41.8 4 5 1 77 316.834 3 ↓
Hi High (pH 8-9.5) 1.23 0.35 -8.92 3 5 0 75 315.826 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-2-chloro-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]benzenesulfonamide 4-amino-2-chloro-N-[(1S,8R)-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.23 2.51 -41.38 4 5 1 77 316.834 3 ↓
Hi High (pH 8-9.5) 1.23 -0 -9.32 3 5 0 75 315.826 3 ↓

Analogs

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Popular Name: 3-amino-4-chloro-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]benzenesulfonamide 3-amino-4-chloro-N-[(1R,8R)-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.63 2.8 -43.03 4 5 1 77 316.834 3 ↓
Hi High (pH 8-9.5) 1.63 0.37 -7.94 3 5 0 75 315.826 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-4-chloro-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]benzenesulfonamide 3-amino-4-chloro-N-[(1S,8R)-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.63 2.45 -42.86 4 5 1 77 316.834 3 ↓
Hi High (pH 8-9.5) 1.63 -0.07 -7.97 3 5 0 75 315.826 3 ↓

Analogs

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Popular Name: 3-amino-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-4-hydroxy-benzenesulfonamide 3-amino-N-[(1R,8R)-2,3,5,6,7,8-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) 0.74 -0.51 -43.31 5 6 1 97 298.388 3 ↓
Hi High (pH 8-9.5) 0.74 -2.94 -9.41 4 6 0 96 297.38 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-4-hydroxy-benzenesulfonamide 3-amino-N-[(1S,8R)-2,3,5,6,7,8-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) 0.74 -0.85 -43.25 5 6 1 97 298.388 3 ↓
Hi High (pH 8-9.5) 0.74 -3.37 -9.48 4 6 0 96 297.38 3 ↓

Analogs

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Popular Name: 3-amino-4-fluoro-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]benzenesulfonamide 3-amino-4-fluoro-N-[(1R,8R)-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.12 2.31 -43.5 4 5 1 77 300.379 3 ↓
Hi High (pH 8-9.5) 1.12 -0.12 -8.25 3 5 0 75 299.371 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-4-fluoro-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]benzenesulfonamide 3-amino-4-fluoro-N-[(1S,8R)-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.12 1.96 -43.35 4 5 1 77 300.379 3 ↓
Hi High (pH 8-9.5) 1.12 -0.55 -8.3 3 5 0 75 299.371 3 ↓

Analogs

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Popular Name: 3-amino-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-4-methyl-benzenesulfonamide 3-amino-N-[(1R,8R)-2,3,5,6,7,8-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) 1.40 3 -42.52 4 5 1 77 296.416 3 ↓
Hi High (pH 8-9.5) 1.40 0.58 -8.97 3 5 0 75 295.408 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-4-methyl-benzenesulfonamide 3-amino-N-[(1S,8R)-2,3,5,6,7,8-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) 1.40 2.65 -42.47 4 5 1 77 296.416 3 ↓
Hi High (pH 8-9.5) 1.40 0.13 -9.07 3 5 0 75 295.408 3 ↓

Analogs

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Popular Name: 3-amino-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-4-methoxy-benzenesulfonamide 3-amino-N-[(1R,8R)-2,3,5,6,7,8-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) 1.01 1.64 -42.99 4 6 1 86 312.415 4 ↓
Hi High (pH 8-9.5) 1.01 -0.79 -9.19 3 6 0 85 311.407 4 ↓

Analogs

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Popular Name: 3-amino-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-4-methoxy-benzenesulfonamide 3-amino-N-[(1S,8R)-2,3,5,6,7,8-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) 1.01 1.3 -42.92 4 6 1 86 312.415 4 ↓
Hi High (pH 8-9.5) 1.01 -1.21 -9.21 3 6 0 85 311.407 4 ↓

Analogs

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Popular Name: 3-amino-5-chloro-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-4-methyl-benzenesulfonamide 3-amino-5-chloro-N-[(1R,8R)-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.01 3.42 -41.88 4 5 1 77 330.861 3 ↓
Hi High (pH 8-9.5) 2.01 0.99 -8.63 3 5 0 75 329.853 3 ↓

Analogs

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Popular Name: 3-amino-5-chloro-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-4-methyl-benzenesulfonamide 3-amino-5-chloro-N-[(1S,8R)-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.01 3.09 -42.01 4 5 1 77 330.861 3 ↓
Hi High (pH 8-9.5) 2.01 0.58 -8.53 3 5 0 75 329.853 3 ↓

Analogs

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Popular Name: 5-amino-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-2-methoxy-benzenesulfonamide 5-amino-N-[(1R,8R)-2,3,5,6,7,8-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) 0.60 1.93 -45.02 4 6 1 86 312.415 4 ↓
Hi High (pH 8-9.5) 0.60 -0.49 -10.74 3 6 0 85 311.407 4 ↓

Analogs

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Popular Name: 5-amino-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-2-methoxy-benzenesulfonamide 5-amino-N-[(1S,8R)-2,3,5,6,7,8-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) 0.60 1.66 -42.93 4 6 1 86 312.415 4 ↓
Hi High (pH 8-9.5) 0.60 -0.85 -10.84 3 6 0 85 311.407 4 ↓

Analogs

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Popular Name: 5-amino-2,4-difluoro-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]benzenesulfonamide 5-amino-2,4-difluoro-N-[(1R,8R)-…

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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) 1.21 1.89 -40.97 4 5 1 77 318.369 3 ↓
Hi High (pH 8-9.5) 1.21 -0.53 -8.18 3 5 0 75 317.361 3 ↓

Analogs

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Popular Name: 5-amino-2,4-difluoro-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]benzenesulfonamide 5-amino-2,4-difluoro-N-[(1S,8R)-…

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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) 1.21 2.09 -42.24 4 5 1 77 318.369 3 ↓
Hi High (pH 8-9.5) 1.21 -0.42 -8.12 3 5 0 75 317.361 3 ↓

Analogs

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Popular Name: 3-amino-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-4,5-dimethyl-benzenesulfonamide 3-amino-N-[(1R,8R)-2,3,5,6,7,8-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) 1.78 3.54 -42.61 4 5 1 77 310.443 3 ↓
Hi High (pH 8-9.5) 1.78 1.13 -9.1 3 5 0 75 309.435 3 ↓

Analogs

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Popular Name: 3-amino-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-4,5-dimethyl-benzenesulfonamide 3-amino-N-[(1S,8R)-2,3,5,6,7,8-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) 1.78 3.19 -42.5 4 5 1 77 310.443 3 ↓
Hi High (pH 8-9.5) 1.78 0.68 -9.17 3 5 0 75 309.435 3 ↓

Analogs

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Popular Name: 5-amino-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-2,3-dimethyl-benzenesulfonamide 5-amino-N-[(1R,8R)-2,3,5,6,7,8-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) 1.37 3.53 -42.66 4 5 1 77 310.443 3 ↓
Hi High (pH 8-9.5) 1.37 1.1 -9.31 3 5 0 75 309.435 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-2,3-dimethyl-benzenesulfonamide 5-amino-N-[(1S,8R)-2,3,5,6,7,8-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) 1.37 3.24 -43.25 4 5 1 77 310.443 3 ↓
Hi High (pH 8-9.5) 1.37 0.73 -9.15 3 5 0 75 309.435 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-4-methoxy-benzenesulfonamide 2-amino-N-[(1R,8R)-2,3,5,6,7,8-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) 1.01 1.9 -42.9 4 6 1 86 312.415 4 ↓
Hi High (pH 8-9.5) 1.01 -0.53 -9.28 3 6 0 85 311.407 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-4-methoxy-benzenesulfonamide 2-amino-N-[(1S,8R)-2,3,5,6,7,8-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) 1.01 1.59 -43.23 4 6 1 86 312.415 4 ↓
Hi High (pH 8-9.5) 1.01 -0.92 -9.11 3 6 0 85 311.407 4 ↓

Analogs

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Popular Name: 2-amino-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-4,5-dimethyl-benzenesulfonamide 2-amino-N-[(1R,8R)-2,3,5,6,7,8-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) 1.78 3.84 -41.41 4 5 1 77 310.443 3 ↓
Hi High (pH 8-9.5) 1.78 1.42 -9.51 3 5 0 75 309.435 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-4,5-dimethyl-benzenesulfonamide 2-amino-N-[(1S,8R)-2,3,5,6,7,8-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) 1.78 3.54 -42.59 4 5 1 77 310.443 3 ↓
Hi High (pH 8-9.5) 1.78 1.03 -9.08 3 5 0 75 309.435 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-2-methyl-benzenesulfonamide 3-amino-N-[(1R,8R)-2,3,5,6,7,8-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) 1.38 3.22 -42.43 4 5 1 77 296.416 3 ↓
Hi High (pH 8-9.5) 1.38 0.8 -9.29 3 5 0 75 295.408 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-2-methyl-benzenesulfonamide 3-amino-N-[(1S,8R)-2,3,5,6,7,8-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) 1.38 2.91 -42.88 4 5 1 77 296.416 3 ↓
Hi High (pH 8-9.5) 1.38 0.4 -9.19 3 5 0 75 295.408 3 ↓

Analogs

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Popular Name: 2-amino-4-chloro-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]benzenesulfonamide 2-amino-4-chloro-N-[(1R,8R)-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.63 3.12 -42.37 4 5 1 77 316.834 3 ↓
Hi High (pH 8-9.5) 1.63 0.69 -8 3 5 0 75 315.826 3 ↓

Analogs

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Popular Name: 2-amino-4-chloro-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]benzenesulfonamide 2-amino-4-chloro-N-[(1S,8R)-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.63 2.81 -42.78 4 5 1 77 316.834 3 ↓
Hi High (pH 8-9.5) 1.63 0.3 -7.79 3 5 0 75 315.826 3 ↓

Analogs

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Popular Name: 5-amino-2-fluoro-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]benzenesulfonamide 5-amino-2-fluoro-N-[(1R,8R)-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.71 1.8 -41.28 4 5 1 77 300.379 3 ↓
Hi High (pH 8-9.5) 0.71 -0.63 -9.88 3 5 0 75 299.371 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-2-fluoro-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]benzenesulfonamide 5-amino-2-fluoro-N-[(1S,8R)-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.71 1.99 -42.37 4 5 1 77 300.379 3 ↓
Hi High (pH 8-9.5) 0.71 -0.52 -9.92 3 5 0 75 299.371 3 ↓

Analogs

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Popular Name: 5-amino-2-ethyl-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]benzenesulfonamide 5-amino-2-ethyl-N-[(1R,8R)-2,3,5…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.46 4.03 -42.02 4 5 1 77 310.443 4 ↓
Hi High (pH 8-9.5) 1.46 1.61 -8.77 3 5 0 75 309.435 4 ↓

Analogs

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Popular Name: 5-amino-2-ethyl-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]benzenesulfonamide 5-amino-2-ethyl-N-[(1S,8R)-2,3,5…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.46 3.69 -42.45 4 5 1 77 310.443 4 ↓
Hi High (pH 8-9.5) 1.46 1.18 -8.73 3 5 0 75 309.435 4 ↓

Parameters Provided:

ring.id = 510368
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 = 510368 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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