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Analogs

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Popular Name: (2S,4R)-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methyl-cyclohexanone (2S,4R)-2-[[4-(2-hydroxyethyl)pi…

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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) 0.56 3.53 -33.07 2 4 1 45 255.382 4 ↓
Hi High (pH 8-9.5) 0.56 1.72 -7.31 1 4 0 44 254.374 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methyl-cyclohexanone (2S,4S)-2-[[4-(2-hydroxyethyl)pi…

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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) 0.56 3.12 -38.63 2 4 1 45 255.382 4 ↓
Hi High (pH 8-9.5) 0.56 1 -7.68 1 4 0 44 254.374 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methyl-cyclohexanone (2R,4R)-2-[[4-(2-hydroxyethyl)pi…

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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) 0.56 3.25 -32.55 2 4 1 45 255.382 4 ↓
Hi High (pH 8-9.5) 0.56 1.47 -7.14 1 4 0 44 254.374 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methyl-cyclohexanone (2R,4S)-2-[[4-(2-hydroxyethyl)pi…

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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) 0.56 3.35 -38.69 2 4 1 45 255.382 4 ↓
Hi High (pH 8-9.5) 0.56 1.33 -7.2 1 4 0 44 254.374 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-ethyl-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]cyclohexanone (2S,4R)-4-ethyl-2-[[4-(2-hydroxy…

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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) 1.25 3.92 -39.15 2 4 1 45 269.409 5 ↓
Hi High (pH 8-9.5) 1.25 1.89 -7.01 1 4 0 44 268.401 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-ethyl-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]cyclohexanone (2S,4S)-4-ethyl-2-[[4-(2-hydroxy…

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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) 1.25 3.69 -38.99 2 4 1 45 269.409 5 ↓
Hi High (pH 8-9.5) 1.25 1.65 -7.77 1 4 0 44 268.401 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-ethyl-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]cyclohexanone (2R,4R)-4-ethyl-2-[[4-(2-hydroxy…

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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) 1.25 3.7 -39.2 2 4 1 45 269.409 5 ↓
Hi High (pH 8-9.5) 1.25 1.6 -7.85 1 4 0 44 268.401 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-ethyl-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]cyclohexanone (2R,4S)-4-ethyl-2-[[4-(2-hydroxy…

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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) 1.25 3.99 -39.22 2 4 1 45 269.409 5 ↓
Hi High (pH 8-9.5) 1.25 1.97 -7.13 1 4 0 44 268.401 5 ↓

Analogs

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Popular Name: (2S,4R)-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-propyl-cyclohexanone (2S,4R)-2-[[4-(2-hydroxyethyl)pi…

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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 4.93 -33.61 2 4 1 45 283.436 6 ↓
Hi High (pH 8-9.5) 1.81 3.12 -7.26 1 4 0 44 282.428 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-propyl-cyclohexanone (2S,4S)-2-[[4-(2-hydroxyethyl)pi…

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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 4.45 -39.36 2 4 1 45 283.436 6 ↓
Hi High (pH 8-9.5) 1.81 2.42 -7.84 1 4 0 44 282.428 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-propyl-cyclohexanone (2R,4R)-2-[[4-(2-hydroxyethyl)pi…

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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 4.45 -39.61 2 4 1 45 283.436 6 ↓
Hi High (pH 8-9.5) 1.81 2.35 -7.92 1 4 0 44 282.428 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-propyl-cyclohexanone (2R,4S)-2-[[4-(2-hydroxyethyl)pi…

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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 4.85 -33.47 2 4 1 45 283.436 6 ↓
Hi High (pH 8-9.5) 1.81 3.06 -7.12 1 4 0 44 282.428 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-tert-butyl-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]cyclohexanone (2S,4R)-4-tert-butyl-2-[[4-(2-hy…

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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) 1.89 4.68 -40 2 4 1 45 297.463 5 ↓
Hi High (pH 8-9.5) 1.89 2.66 -6.84 1 4 0 44 296.455 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-tert-butyl-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]cyclohexanone (2S,4S)-4-tert-butyl-2-[[4-(2-hy…

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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) 1.89 4.53 -39.55 2 4 1 45 297.463 5 ↓
Hi High (pH 8-9.5) 1.89 2.41 -7.36 1 4 0 44 296.455 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-tert-butyl-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]cyclohexanone (2R,4R)-4-tert-butyl-2-[[4-(2-hy…

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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) 1.89 4.54 -39.82 2 4 1 45 297.463 5 ↓
Hi High (pH 8-9.5) 1.89 2.49 -7.84 1 4 0 44 296.455 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-tert-butyl-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]cyclohexanone (2R,4S)-4-tert-butyl-2-[[4-(2-hy…

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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) 1.89 4.86 -33.94 2 4 1 45 297.463 5 ↓
Hi High (pH 8-9.5) 1.89 3.07 -6.95 1 4 0 44 296.455 5 ↓

Analogs

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Popular Name: (2S,4R)-4-propyl-2-[(4-propylpiperazin-1-yl)methyl]cyclohexanone (2S,4R)-4-propyl-2-[(4-propylpip…

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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) 3.32 9.38 -33.86 1 3 1 25 281.464 6 ↓
Hi High (pH 8-9.5) 3.32 8.94 -32.41 1 3 1 25 281.464 6 ↓
Hi High (pH 8-9.5) 3.32 7.13 -5.06 0 3 0 24 280.456 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-propyl-2-[(4-propylpiperazin-1-yl)methyl]cyclohexanone (2S,4S)-4-propyl-2-[(4-propylpip…

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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) 3.32 8.74 -35.89 1 3 1 25 281.464 6 ↓
Hi High (pH 8-9.5) 3.32 8.53 -38.41 1 3 1 25 281.464 6 ↓
Hi High (pH 8-9.5) 3.32 6.48 -5.9 0 3 0 24 280.456 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-propyl-2-[(4-propylpiperazin-1-yl)methyl]cyclohexanone (2R,4R)-4-propyl-2-[(4-propylpip…

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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) 3.32 8.67 -35.31 1 3 1 25 281.464 6 ↓
Hi High (pH 8-9.5) 3.32 8.53 -38.4 1 3 1 25 281.464 6 ↓
Hi High (pH 8-9.5) 3.32 6.41 -5.62 0 3 0 24 280.456 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-propyl-2-[(4-propylpiperazin-1-yl)methyl]cyclohexanone (2R,4S)-4-propyl-2-[(4-propylpip…

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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) 3.32 9.38 -33.84 1 3 1 25 281.464 6 ↓
Hi High (pH 8-9.5) 3.32 8.94 -32.42 1 3 1 25 281.464 6 ↓
Hi High (pH 8-9.5) 3.32 7.13 -5.05 0 3 0 24 280.456 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[(4-ethylpiperazin-1-yl)methyl]-4-methyl-cyclohexanone (2S,4R)-2-[(4-ethylpiperazin-1-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.57 6.86 -36.19 1 3 1 25 239.383 3 ↓
Hi High (pH 8-9.5) 1.57 6.61 -36.68 1 3 1 25 239.383 3 ↓
Hi High (pH 8-9.5) 1.57 4.59 -4.6 0 3 0 24 238.375 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[(4-ethylpiperazin-1-yl)methyl]-4-methyl-cyclohexanone (2R,4R)-2-[(4-ethylpiperazin-1-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.57 7.02 -33.07 1 3 1 25 239.383 3 ↓
Hi High (pH 8-9.5) 1.57 6.56 -31.33 1 3 1 25 239.383 3 ↓
Hi High (pH 8-9.5) 1.57 4.76 -5.15 0 3 0 24 238.375 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[(4-ethylpiperazin-1-yl)methyl]-4-methyl-cyclohexanone (2S,4S)-2-[(4-ethylpiperazin-1-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.57 6.6 -35.09 1 3 1 25 239.383 3 ↓
Hi High (pH 8-9.5) 1.57 6.38 -37.52 1 3 1 25 239.383 3 ↓
Hi High (pH 8-9.5) 1.57 4.32 -6.13 0 3 0 24 238.375 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[(4-ethylpiperazin-1-yl)methyl]-4-methyl-cyclohexanone (2R,4S)-2-[(4-ethylpiperazin-1-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.57 6.85 -36.16 1 3 1 25 239.383 3 ↓
Hi High (pH 8-9.5) 1.57 4.57 -4.6 0 3 0 24 238.375 3 ↓
Hi High (pH 8-9.5) 1.57 6.61 -36.66 1 3 1 25 239.383 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-ethyl-2-[(4-ethylpiperazin-1-yl)methyl]cyclohexanone (2S,4R)-4-ethyl-2-[(4-ethylpiper…

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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 7.48 -36.26 1 3 1 25 253.41 4 ↓
Hi High (pH 8-9.5) 2.25 5.2 -4.51 0 3 0 24 252.402 4 ↓
Hi High (pH 8-9.5) 2.25 7.25 -37.11 1 3 1 25 253.41 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-ethyl-2-[(4-ethylpiperazin-1-yl)methyl]cyclohexanone (2S,4S)-4-ethyl-2-[(4-ethylpiper…

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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 7.24 -35.12 1 3 1 25 253.41 4 ↓
Hi High (pH 8-9.5) 2.25 7.02 -37.83 1 3 1 25 253.41 4 ↓
Hi High (pH 8-9.5) 2.25 4.97 -5.92 0 3 0 24 252.402 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-ethyl-2-[(4-ethylpiperazin-1-yl)methyl]cyclohexanone (2R,4R)-4-ethyl-2-[(4-ethylpiper…

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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 7.18 -34.54 1 3 1 25 253.41 4 ↓
Hi High (pH 8-9.5) 2.25 7.02 -37.77 1 3 1 25 253.41 4 ↓
Hi High (pH 8-9.5) 2.25 4.9 -5.72 0 3 0 24 252.402 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-ethyl-2-[(4-ethylpiperazin-1-yl)methyl]cyclohexanone (2R,4S)-4-ethyl-2-[(4-ethylpiper…

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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 7.5 -36.31 1 3 1 25 253.41 4 ↓
Hi High (pH 8-9.5) 2.25 7.24 -37.13 1 3 1 25 253.41 4 ↓
Hi High (pH 8-9.5) 2.25 5.22 -4.49 0 3 0 24 252.402 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[(4-ethylpiperazin-1-yl)methyl]-4-propyl-cyclohexanone (2S,4R)-2-[(4-ethylpiperazin-1-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.81 8.24 -36.38 1 3 1 25 267.437 5 ↓
Hi High (pH 8-9.5) 2.81 8 -37.4 1 3 1 25 267.437 5 ↓
Hi High (pH 8-9.5) 2.81 5.96 -4.53 0 3 0 24 266.429 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[(4-ethylpiperazin-1-yl)methyl]-4-propyl-cyclohexanone (2S,4S)-2-[(4-ethylpiperazin-1-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.81 8 -35.24 1 3 1 25 267.437 5 ↓
Hi High (pH 8-9.5) 2.81 7.78 -38.18 1 3 1 25 267.437 5 ↓
Hi High (pH 8-9.5) 2.81 5.72 -6.03 0 3 0 24 266.429 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[(4-ethylpiperazin-1-yl)methyl]-4-propyl-cyclohexanone (2R,4R)-2-[(4-ethylpiperazin-1-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.81 7.92 -34.68 1 3 1 25 267.437 5 ↓
Hi High (pH 8-9.5) 2.81 7.78 -38.18 1 3 1 25 267.437 5 ↓
Hi High (pH 8-9.5) 2.81 5.66 -5.73 0 3 0 24 266.429 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[(4-ethylpiperazin-1-yl)methyl]-4-propyl-cyclohexanone (2R,4S)-2-[(4-ethylpiperazin-1-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.81 8.64 -33.23 1 3 1 25 267.437 5 ↓
Hi High (pH 8-9.5) 2.81 8.19 -32.19 1 3 1 25 267.437 5 ↓
Hi High (pH 8-9.5) 2.81 6.38 -5.16 0 3 0 24 266.429 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-tert-butyl-2-[(4-ethylpiperazin-1-yl)methyl]cyclohexanone (2S,4R)-4-tert-butyl-2-[(4-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) 2.90 8.26 -36.67 1 3 1 25 281.464 4 ↓
Hi High (pH 8-9.5) 2.90 8 -37.91 1 3 1 25 281.464 4 ↓
Hi High (pH 8-9.5) 2.90 5.98 -4.38 0 3 0 24 280.456 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-tert-butyl-2-[(4-ethylpiperazin-1-yl)methyl]cyclohexanone (2R,4R)-4-tert-butyl-2-[(4-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) 2.90 7.93 -34.65 1 3 1 25 281.464 4 ↓
Hi High (pH 8-9.5) 2.90 7.78 -38.53 1 3 1 25 281.464 4 ↓
Hi High (pH 8-9.5) 2.90 5.65 -5.55 0 3 0 24 280.456 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-tert-butyl-2-[(4-ethylpiperazin-1-yl)methyl]cyclohexanone (2S,4S)-4-tert-butyl-2-[(4-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) 2.90 8.01 -35.24 1 3 1 25 281.464 4 ↓
Hi High (pH 8-9.5) 2.90 7.79 -38.53 1 3 1 25 281.464 4 ↓
Hi High (pH 8-9.5) 2.90 5.73 -5.8 0 3 0 24 280.456 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-tert-butyl-2-[(4-ethylpiperazin-1-yl)methyl]cyclohexanone (2R,4S)-4-tert-butyl-2-[(4-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) 2.90 8.63 -33.33 1 3 1 25 281.464 4 ↓
Hi High (pH 8-9.5) 2.90 8.18 -32.69 1 3 1 25 281.464 4 ↓
Hi High (pH 8-9.5) 2.90 6.36 -5.01 0 3 0 24 280.456 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-methyl-2-[(4-methylpiperazin-1-yl)methyl]cyclohexanone (2S,4R)-4-methyl-2-[(4-methylpip…

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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) 1.19 6.16 -37.19 1 3 1 25 225.356 2 ↓
Hi High (pH 8-9.5) 1.19 5.82 -36.49 1 3 1 25 225.356 2 ↓
Hi High (pH 8-9.5) 1.19 3.79 -4.71 0 3 0 24 224.348 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-methyl-2-[(4-methylpiperazin-1-yl)methyl]cyclohexanone (2S,4S)-4-methyl-2-[(4-methylpip…

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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) 1.19 5.86 -35.83 1 3 1 25 225.356 2 ↓
Hi High (pH 8-9.5) 1.19 5.6 -37.37 1 3 1 25 225.356 2 ↓
Hi High (pH 8-9.5) 1.19 3.49 -6.01 0 3 0 24 224.348 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-methyl-2-[(4-methylpiperazin-1-yl)methyl]cyclohexanone (2R,4R)-4-methyl-2-[(4-methylpip…

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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) 1.19 6.35 -34.28 1 3 1 25 225.356 2 ↓
Hi High (pH 8-9.5) 1.19 5.78 -31.22 1 3 1 25 225.356 2 ↓
Hi High (pH 8-9.5) 1.19 4 -5.32 0 3 0 24 224.348 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-methyl-2-[(4-methylpiperazin-1-yl)methyl]cyclohexanone (2R,4S)-4-methyl-2-[(4-methylpip…

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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) 1.19 6.56 -34.4 1 3 1 25 225.356 2 ↓
Hi High (pH 8-9.5) 1.19 6 -31.64 1 3 1 25 225.356 2 ↓
Hi High (pH 8-9.5) 1.19 4.21 -5.39 0 3 0 24 224.348 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-ethyl-2-[(4-methylpiperazin-1-yl)methyl]cyclohexanone (2S,4R)-4-ethyl-2-[(4-methylpipe…

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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) 1.88 6.8 -37.29 1 3 1 25 239.383 3 ↓
Hi High (pH 8-9.5) 1.88 6.46 -36.97 1 3 1 25 239.383 3 ↓
Hi High (pH 8-9.5) 1.88 4.43 -4.64 0 3 0 24 238.375 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-ethyl-2-[(4-methylpiperazin-1-yl)methyl]cyclohexanone (2S,4S)-4-ethyl-2-[(4-methylpipe…

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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) 1.88 6.56 -36.27 1 3 1 25 239.383 3 ↓
Hi High (pH 8-9.5) 1.88 4.19 -6.12 0 3 0 24 238.375 3 ↓
Hi High (pH 8-9.5) 1.88 6.24 -37.7 1 3 1 25 239.383 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-ethyl-2-[(4-methylpiperazin-1-yl)methyl]cyclohexanone (2R,4R)-4-ethyl-2-[(4-methylpipe…

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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) 1.88 6.56 -36.28 1 3 1 25 239.383 3 ↓
Hi High (pH 8-9.5) 1.88 4.19 -6.11 0 3 0 24 238.375 3 ↓
Hi High (pH 8-9.5) 1.88 6.24 -37.7 1 3 1 25 239.383 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-ethyl-2-[(4-methylpiperazin-1-yl)methyl]cyclohexanone (2R,4S)-4-ethyl-2-[(4-methylpipe…

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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) 1.88 7.2 -34.41 1 3 1 25 239.383 3 ↓
Hi High (pH 8-9.5) 1.88 4.85 -5.33 0 3 0 24 238.375 3 ↓
Hi High (pH 8-9.5) 1.88 6.64 -31.99 1 3 1 25 239.383 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[(4-methylpiperazin-1-yl)methyl]-4-propyl-cyclohexanone (2S,4R)-2-[(4-methylpiperazin-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) 2.44 7.56 -37.38 1 3 1 25 253.41 4 ↓
Hi High (pH 8-9.5) 2.44 7.22 -37.19 1 3 1 25 253.41 4 ↓
Hi High (pH 8-9.5) 2.44 5.19 -4.63 0 3 0 24 252.402 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[(4-methylpiperazin-1-yl)methyl]-4-propyl-cyclohexanone (2S,4S)-2-[(4-methylpiperazin-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) 2.44 7.32 -36.39 1 3 1 25 253.41 4 ↓
Hi High (pH 8-9.5) 2.44 6.99 -38.02 1 3 1 25 253.41 4 ↓
Hi High (pH 8-9.5) 2.44 4.95 -6.11 0 3 0 24 252.402 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[(4-methylpiperazin-1-yl)methyl]-4-propyl-cyclohexanone (2R,4R)-2-[(4-methylpiperazin-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) 2.44 7.24 -36.05 1 3 1 25 253.41 4 ↓
Hi High (pH 8-9.5) 2.44 6.99 -38.06 1 3 1 25 253.41 4 ↓
Hi High (pH 8-9.5) 2.44 4.88 -5.87 0 3 0 24 252.402 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[(4-methylpiperazin-1-yl)methyl]-4-propyl-cyclohexanone (2R,4S)-2-[(4-methylpiperazin-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) 2.44 7.96 -34.55 1 3 1 25 253.41 4 ↓
Hi High (pH 8-9.5) 2.44 7.4 -32.15 1 3 1 25 253.41 4 ↓
Hi High (pH 8-9.5) 2.44 5.6 -5.35 0 3 0 24 252.402 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]cyclohexanone (2S,4R)-4-tert-butyl-2-[(4-methy…

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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) 2.52 7.56 -37.63 1 3 1 25 267.437 3 ↓
Hi High (pH 8-9.5) 2.52 7.22 -37.77 1 3 1 25 267.437 3 ↓
Hi High (pH 8-9.5) 2.52 5.19 -4.53 0 3 0 24 266.429 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]cyclohexanone (2S,4S)-4-tert-butyl-2-[(4-methy…

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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) 2.52 7.33 -36.37 1 3 1 25 267.437 3 ↓
Hi High (pH 8-9.5) 2.52 7 -38.37 1 3 1 25 267.437 3 ↓
Hi High (pH 8-9.5) 2.52 4.96 -5.97 0 3 0 24 266.429 3 ↓

Parameters Provided:

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filter.purchasability = annotated
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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 = 115058 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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