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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[4-(2,2-difluoroethyl)piperazin-1-yl]-N-[(1S)-2,2-dimethyl-1-(2-thienyl)propyl]acetamide 2-[4-(2,2-difluoroethyl)piperazi…

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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) 3.60 5.01 -8.58 1 4 0 36 359.486 7 ↓
Lo Low (pH 4.5-6) 3.60 7.14 -36.59 2 4 1 37 360.494 7 ↓

Analogs

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Popular Name: 2-[4-(2,2-difluoroethyl)piperazin-1-yl]-N-[(1R)-2,2-dimethyl-1-(2-thienyl)propyl]acetamide 2-[4-(2,2-difluoroethyl)piperazi…

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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) 3.60 5 -8.62 1 4 0 36 359.486 7 ↓
Lo Low (pH 4.5-6) 3.60 7.13 -36.33 2 4 1 37 360.494 7 ↓

Analogs

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Popular Name: N-[(4-bromo-2-thienyl)methyl]-2-[4-(2,2-difluoroethyl)piperazin-1-yl]acetamide N-[(4-bromo-2-thienyl)methyl]-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.45 3.05 -9.73 1 4 0 36 382.274 6 ↓
Lo Low (pH 4.5-6) 2.45 5.19 -38.02 2 4 1 37 383.282 6 ↓

Analogs

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Popular Name: N-[(5-chloro-2-thienyl)methyl]-2-[4-(2,2-difluoroethyl)piperazin-1-yl]-N-methyl-acetamide N-[(5-chloro-2-thienyl)methyl]-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.25 5.15 -10.11 0 4 0 27 351.85 6 ↓
Lo Low (pH 4.5-6) 2.25 7.29 -38.26 1 4 1 28 352.858 6 ↓

Analogs

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Popular Name: 2-[4-(2,2-difluoroethyl)piperazin-1-yl]-N-(2-thienylmethyl)acetamide 2-[4-(2,2-difluoroethyl)piperazi…

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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) 1.71 2.44 -10.18 1 4 0 36 303.378 6 ↓
Lo Low (pH 4.5-6) 1.71 4.58 -37.55 2 4 1 37 304.386 6 ↓

Analogs

4380636
4380636
4454935
4454935
4513725
4513725

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Popular Name: (2R)-N-butyl-2-(4-methylpiperazin-1-yl)-N-[(5-methyl-2-thienyl)methyl]propanamide (2R)-N-butyl-2-(4-methylpiperazi…

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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) 2.87 9.01 -36.25 1 4 1 28 338.541 7 ↓
Hi High (pH 8-9.5) 2.87 6.64 -7.47 0 4 0 27 337.533 7 ↓

Analogs

4380636
4380636
4454935
4454935
4513725
4513725

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Popular Name: (2S)-N-butyl-2-(4-methylpiperazin-1-yl)-N-[(5-methyl-2-thienyl)methyl]propanamide (2S)-N-butyl-2-(4-methylpiperazi…

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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) 2.87 9.36 -38.25 1 4 1 28 338.541 7 ↓
Hi High (pH 8-9.5) 2.87 6.97 -7.8 0 4 0 27 337.533 7 ↓

Analogs

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Popular Name: (2S)-2-[4-(2-ethoxyethyl)piperazin-1-yl]-N-(2-thienylmethyl)propanamide (2S)-2-[4-(2-ethoxyethyl)piperaz…

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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) 1.33 4.81 -34.65 2 5 1 46 326.486 8 ↓
Mid Mid (pH 6-8) 1.33 2.48 -7.89 1 5 0 45 325.478 8 ↓

Analogs

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Popular Name: (2R)-2-[4-(2-ethoxyethyl)piperazin-1-yl]-N-(2-thienylmethyl)propanamide (2R)-2-[4-(2-ethoxyethyl)piperaz…

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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) 1.33 4.77 -34 2 5 1 46 326.486 8 ↓
Mid Mid (pH 6-8) 1.33 2.46 -7.82 1 5 0 45 325.478 8 ↓

Analogs

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Popular Name: 2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[(5-methyl-2-thienyl)methyl]acetamide 2-[4-(2-hydroxyethyl)piperazin-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.73 -0.42 -9.45 2 5 0 56 297.424 6 ↓
Mid Mid (pH 6-8) 0.73 1.93 -35.04 3 5 1 57 298.432 6 ↓

Analogs

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Popular Name: 2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-methyl-N-[(1S)-1-(2-thienyl)ethyl]acetamide 2-[4-(2-hydroxyethyl)piperazin-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.81 1.13 -10.13 1 5 0 47 311.451 6 ↓
Mid Mid (pH 6-8) 0.81 3.49 -35.93 2 5 1 48 312.459 6 ↓

Analogs

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Popular Name: 2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-methyl-N-[(1R)-1-(2-thienyl)ethyl]acetamide 2-[4-(2-hydroxyethyl)piperazin-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.81 1.11 -10.22 1 5 0 47 311.451 6 ↓
Mid Mid (pH 6-8) 0.81 3.47 -35.63 2 5 1 48 312.459 6 ↓

Analogs

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Popular Name: N-[(5-chloro-2-thienyl)methyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide N-[(5-chloro-2-thienyl)methyl]-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.31 -0.63 -8.91 2 5 0 56 317.842 6 ↓
Mid Mid (pH 6-8) 1.31 1.72 -35.35 3 5 1 57 318.85 6 ↓

Analogs

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Popular Name: N-[(5-ethyl-2-thienyl)methyl]-2-[4-(2-methoxyethyl)piperazin-1-yl]acetamide N-[(5-ethyl-2-thienyl)methyl]-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.92 5.12 -34.65 2 5 1 46 326.486 8 ↓
Mid Mid (pH 6-8) 1.92 2.76 -8.21 1 5 0 45 325.478 8 ↓

Analogs

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Popular Name: N-[(5-chloro-2-thienyl)methyl]-2-[4-(2-methoxyethyl)piperazin-1-yl]acetamide N-[(5-chloro-2-thienyl)methyl]-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.92 4.13 -35.13 2 5 1 46 332.877 7 ↓
Mid Mid (pH 6-8) 1.92 1.77 -7.89 1 5 0 45 331.869 7 ↓

Analogs

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Popular Name: 2-[4-(2-methoxyethyl)piperazin-1-yl]-N-[(5-methyl-2-thienyl)methyl]acetamide 2-[4-(2-methoxyethyl)piperazin-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.34 4.33 -34.81 2 5 1 46 312.459 7 ↓
Mid Mid (pH 6-8) 1.34 1.99 -8.45 1 5 0 45 311.451 7 ↓

Analogs

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Popular Name: N-[(5-chloro-2-thienyl)methyl]-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-N-methyl-acetamide N-[(5-chloro-2-thienyl)methyl]-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.42 2.33 -10.94 1 5 0 47 345.896 6 ↓
Mid Mid (pH 6-8) 1.42 4.6 -36.22 2 5 1 48 346.904 6 ↓

Analogs

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Popular Name: N-[(5-chloro-2-thienyl)methyl]-2-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-N-methyl-acetamide N-[(5-chloro-2-thienyl)methyl]-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.42 2.29 -11.32 1 5 0 47 345.896 6 ↓
Mid Mid (pH 6-8) 1.42 4.61 -36.28 2 5 1 48 346.904 6 ↓

Analogs

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Popular Name: 2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[(1S)-2-methyl-1-(2-thienyl)propyl]acetamide 2-[4-(2-hydroxyethyl)piperazin-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.81 0.67 -7.87 2 5 0 56 325.478 7 ↓
Mid Mid (pH 6-8) 1.81 3.02 -33.93 3 5 1 57 326.486 7 ↓

Analogs

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Popular Name: 2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[(1R)-2-methyl-1-(2-thienyl)propyl]acetamide 2-[4-(2-hydroxyethyl)piperazin-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.81 0.67 -7.97 2 5 0 56 325.478 7 ↓
Mid Mid (pH 6-8) 1.81 3.03 -33.74 3 5 1 57 326.486 7 ↓

Analogs

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Popular Name: 2-[4-(2-methoxyethyl)piperazin-1-yl]-N-[(3-methyl-2-thienyl)methyl]acetamide 2-[4-(2-methoxyethyl)piperazin-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.50 4.06 -34.7 2 5 1 46 312.459 7 ↓
Mid Mid (pH 6-8) 1.50 1.71 -8.34 1 5 0 45 311.451 7 ↓

Analogs

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Popular Name: 2-[4-(2-methoxyethyl)piperazin-1-yl]-N-methyl-N-[(1S)-1-(2-thienyl)ethyl]acetamide 2-[4-(2-methoxyethyl)piperazin-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.43 5.89 -35.69 1 5 1 37 326.486 7 ↓
Mid Mid (pH 6-8) 1.43 3.55 -9.13 0 5 0 36 325.478 7 ↓

Analogs

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Popular Name: 2-[4-(2-methoxyethyl)piperazin-1-yl]-N-methyl-N-[(1R)-1-(2-thienyl)ethyl]acetamide 2-[4-(2-methoxyethyl)piperazin-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.43 5.88 -35.34 1 5 1 37 326.486 7 ↓
Mid Mid (pH 6-8) 1.43 3.52 -9.18 0 5 0 36 325.478 7 ↓

Analogs

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Popular Name: 2-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-N-[(1S)-2-methyl-1-(2-thienyl)propyl]acetamide 2-[4-[(2R)-2-hydroxypropyl]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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.18 1.78 -7.24 2 5 0 56 339.505 7 ↓
Mid Mid (pH 6-8) 2.18 3.81 -33.59 3 5 1 57 340.513 7 ↓

Analogs

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Popular Name: 2-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-N-[(1R)-2-methyl-1-(2-thienyl)propyl]acetamide 2-[4-[(2R)-2-hydroxypropyl]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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.18 1.77 -7.96 2 5 0 56 339.505 7 ↓
Mid Mid (pH 6-8) 2.18 3.82 -33.41 3 5 1 57 340.513 7 ↓

Analogs

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Popular Name: 2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-N-[(1S)-2-methyl-1-(2-thienyl)propyl]acetamide 2-[4-[(2S)-2-hydroxypropyl]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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.18 1.69 -7.61 2 5 0 56 339.505 7 ↓
Mid Mid (pH 6-8) 2.18 3.78 -33.8 3 5 1 57 340.513 7 ↓

Analogs

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Popular Name: 2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-N-[(1R)-2-methyl-1-(2-thienyl)propyl]acetamide 2-[4-[(2S)-2-hydroxypropyl]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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.18 1.69 -8.28 2 5 0 56 339.505 7 ↓
Mid Mid (pH 6-8) 2.18 3.79 -33.66 3 5 1 57 340.513 7 ↓

Analogs

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Popular Name: 2-[(3R)-4-(2-methoxyethyl)-3-methyl-piperazin-1-yl]-N-[(5-methyl-2-thienyl)methyl]acetamide 2-[(3R)-4-(2-methoxyethyl)-3-met…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.68 5.14 -34.05 2 5 1 46 326.486 7 ↓
Mid Mid (pH 6-8) 1.68 2.96 -8.99 1 5 0 45 325.478 7 ↓

Analogs

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Popular Name: (2R)-N-ethyl-2-piperazin-1-yl-N-(2-thienylmethyl)propanamide (2R)-N-ethyl-2-piperazin-1-yl-N-…

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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) 0.99 4.76 -42.55 2 4 1 40 282.433 5 ↓
Hi High (pH 8-9.5) 0.99 3.41 -8.11 1 4 0 36 281.425 5 ↓

Analogs

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Popular Name: (2S)-N-ethyl-2-piperazin-1-yl-N-(2-thienylmethyl)propanamide (2S)-N-ethyl-2-piperazin-1-yl-N-…

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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) 0.99 4.57 -40.49 2 4 1 40 282.433 5 ↓
Hi High (pH 8-9.5) 0.99 3.22 -7.51 1 4 0 36 281.425 5 ↓

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.15 4.29 -10.88 1 6 0 62 325.434 6 ↓

Analogs

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Popular Name: 2-(4-acetylpiperazin-1-yl)-N-[(1S)-1-(2-thienyl)ethyl]acetamide 2-(4-acetylpiperazin-1-yl)-N-[(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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.06 3.46 -13.7 1 5 0 53 295.408 4 ↓

Analogs

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Popular Name: N-methyl-2-piperazin-1-yl-N-[(1S)-1-(2-thienyl)ethyl]acetamide N-methyl-2-piperazin-1-yl-N-[(1S…

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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) 0.85 3.85 -41.75 2 4 1 40 268.406 4 ↓
Hi High (pH 8-9.5) 0.85 2.48 -8.11 1 4 0 36 267.398 4 ↓

Analogs

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Popular Name: N-methyl-2-piperazin-1-yl-N-[(1R)-1-(2-thienyl)ethyl]acetamide N-methyl-2-piperazin-1-yl-N-[(1R…

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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) 0.85 3.83 -42.17 2 4 1 40 268.406 4 ↓
Hi High (pH 8-9.5) 0.85 2.47 -7.98 1 4 0 36 267.398 4 ↓

Analogs

49332896
49332896
49332899
49332899
49400458
49400458

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Popular Name: N-methyl-N-[(1R)-1-(5-methyl-2-thienyl)ethyl]-2-piperazin-1-yl-acetamide N-methyl-N-[(1R)-1-(5-methyl-2-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.07 4.66 -42.39 2 4 1 40 282.433 4 ↓
Hi High (pH 8-9.5) 1.07 3.3 -8.15 1 4 0 36 281.425 4 ↓

Analogs

49332896
49332896
49332899
49332899
49400458
49400458

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Popular Name: N-methyl-N-[(1S)-1-(5-methyl-2-thienyl)ethyl]-2-piperazin-1-yl-acetamide N-methyl-N-[(1S)-1-(5-methyl-2-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.07 4.68 -41.89 2 4 1 40 282.433 4 ↓
Hi High (pH 8-9.5) 1.07 3.32 -8.34 1 4 0 36 281.425 4 ↓

Analogs

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Popular Name: 2-piperazin-1-yl-N-[(1S)-1-(2-thienyl)propyl]acetamide 2-piperazin-1-yl-N-[(1S)-1-(2-th…

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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) 1.61 2.89 -39.82 3 4 1 49 268.406 5 ↓
Hi High (pH 8-9.5) 1.61 1.52 -5.99 2 4 0 44 267.398 5 ↓

Analogs

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Popular Name: 2-piperazin-1-yl-N-[(1R)-1-(2-thienyl)propyl]acetamide 2-piperazin-1-yl-N-[(1R)-1-(2-th…

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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) 1.61 2.88 -40.08 3 4 1 49 268.406 5 ↓
Hi High (pH 8-9.5) 1.61 1.52 -5.98 2 4 0 44 267.398 5 ↓

Analogs

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Popular Name: (2R)-2-piperazin-1-yl-N-[(1S)-1-(2-thienyl)propyl]propanamide (2R)-2-piperazin-1-yl-N-[(1S)-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.43 3.22 -39.77 3 4 1 49 282.433 5 ↓
Hi High (pH 8-9.5) 1.43 1.87 -5.76 2 4 0 44 281.425 5 ↓

Analogs

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Popular Name: (2R)-2-piperazin-1-yl-N-[(1R)-1-(2-thienyl)propyl]propanamide (2R)-2-piperazin-1-yl-N-[(1R)-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.43 3.22 -39.74 3 4 1 49 282.433 5 ↓
Hi High (pH 8-9.5) 1.43 1.87 -5.68 2 4 0 44 281.425 5 ↓

Analogs

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Popular Name: (2S)-2-piperazin-1-yl-N-[(1S)-1-(2-thienyl)propyl]propanamide (2S)-2-piperazin-1-yl-N-[(1S)-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.43 3.27 -39.6 3 4 1 49 282.433 5 ↓
Hi High (pH 8-9.5) 1.43 1.92 -5.83 2 4 0 44 281.425 5 ↓

Analogs

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Popular Name: (2S)-2-piperazin-1-yl-N-[(1R)-1-(2-thienyl)propyl]propanamide (2S)-2-piperazin-1-yl-N-[(1R)-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.43 3.27 -39.78 3 4 1 49 282.433 5 ↓
Hi High (pH 8-9.5) 1.43 1.92 -5.75 2 4 0 44 281.425 5 ↓

Analogs

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Popular Name: 2-piperazin-1-yl-N-[(1S)-1-(2-thienyl)butyl]acetamide 2-piperazin-1-yl-N-[(1S)-1-(2-th…

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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) 2.17 3.98 -41.38 3 4 1 49 282.433 6 ↓
Hi High (pH 8-9.5) 2.17 2.27 -5.91 2 4 0 44 281.425 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-piperazin-1-yl-N-[(1R)-1-(2-thienyl)butyl]acetamide 2-piperazin-1-yl-N-[(1R)-1-(2-th…

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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) 2.17 3.98 -41.84 3 4 1 49 282.433 6 ↓
Hi High (pH 8-9.5) 2.17 2.27 -5.87 2 4 0 44 281.425 6 ↓

Analogs

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Popular Name: (2R)-2-piperazin-1-yl-N-[(1S)-1-(2-thienyl)butyl]propanamide (2R)-2-piperazin-1-yl-N-[(1S)-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.99 4.31 -41.39 3 4 1 49 296.46 6 ↓
Hi High (pH 8-9.5) 1.99 2.63 -5.65 2 4 0 44 295.452 6 ↓

Analogs

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Popular Name: (2R)-2-piperazin-1-yl-N-[(1R)-1-(2-thienyl)butyl]propanamide (2R)-2-piperazin-1-yl-N-[(1R)-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.99 4.31 -41.32 3 4 1 49 296.46 6 ↓
Hi High (pH 8-9.5) 1.99 2.62 -5.64 2 4 0 44 295.452 6 ↓

Analogs

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Popular Name: (2S)-2-piperazin-1-yl-N-[(1S)-1-(2-thienyl)butyl]propanamide (2S)-2-piperazin-1-yl-N-[(1S)-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.99 4.37 -41.06 3 4 1 49 296.46 6 ↓
Hi High (pH 8-9.5) 1.99 2.68 -5.7 2 4 0 44 295.452 6 ↓

Analogs

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Popular Name: (2S)-2-piperazin-1-yl-N-[(1R)-1-(2-thienyl)butyl]propanamide (2S)-2-piperazin-1-yl-N-[(1R)-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.99 4.37 -41.45 3 4 1 49 296.46 6 ↓
Hi High (pH 8-9.5) 1.99 2.67 -5.67 2 4 0 44 295.452 6 ↓

Analogs

44650748
44650748

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Popular Name: N-[(5-bromo-2-thienyl)methyl]-2-piperazin-1-yl-acetamide N-[(5-bromo-2-thienyl)methyl]-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.48 2.19 -41.62 3 4 1 49 319.248 4 ↓
Hi High (pH 8-9.5) 1.48 0.82 -6.77 2 4 0 44 318.24 4 ↓

Analogs

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Popular Name: (2R)-N-[(1S)-2-methyl-1-(2-thienyl)propyl]-2-piperazin-1-yl-propanamide (2R)-N-[(1S)-2-methyl-1-(2-thien…

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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) 1.68 3.88 -40.3 3 4 1 49 296.46 5 ↓
Hi High (pH 8-9.5) 1.68 2.54 -6.23 2 4 0 44 295.452 5 ↓

Parameters Provided:

ring.id = 28737
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 = 28737 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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