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Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile (2R)-2-cyclopropyl-2-(methylamin…

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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) 0.88 5.3 -12.68 1 5 0 67 237.332 5 ↓
Lo Low (pH 4.5-6) 0.88 6.49 -49.98 2 5 1 71 238.34 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile (2S)-2-cyclopropyl-2-(methylamin…

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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) 0.88 5.48 -12.05 1 5 0 67 237.332 5 ↓
Lo Low (pH 4.5-6) 0.88 6.39 -49.36 2 5 1 71 238.34 5 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile (2S)-2-amino-2-cyclopropyl-3-[(4…

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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) 0.50 4.8 -12.89 2 5 0 81 223.305 4 ↓
Lo Low (pH 4.5-6) 0.50 5.07 -53.81 3 5 1 82 224.313 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-2-cyclopropyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile (2R)-2-amino-2-cyclopropyl-3-[(4…

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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) 0.50 5.18 -12.38 2 5 0 81 223.305 4 ↓
Lo Low (pH 4.5-6) 0.50 5.45 -53.34 3 5 1 82 224.313 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-amino-2-cyclopropyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile (2S)-2-amino-2-cyclopropyl-3-[(4…

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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) 0.59 4.6 -13.04 2 5 0 81 237.332 4 ↓
Lo Low (pH 4.5-6) 0.59 4.9 -53.96 3 5 1 82 238.34 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-2-cyclopropyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile (2R)-2-amino-2-cyclopropyl-3-[(4…

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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) 0.59 4.57 -13.19 2 5 0 81 237.332 4 ↓
Lo Low (pH 4.5-6) 0.59 4.87 -53.96 3 5 1 82 238.34 4 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanenitrile (2R)-2-cyclopropyl-3-[(4-methyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.75 7.12 -11.38 1 5 0 67 265.386 7 ↓
Lo Low (pH 4.5-6) 1.75 8.09 -47.98 2 5 1 71 266.394 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanenitrile (2S)-2-cyclopropyl-3-[(4-methyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.75 6.94 -13.28 1 5 0 67 265.386 7 ↓
Lo Low (pH 4.5-6) 1.75 7.95 -47.04 2 5 1 71 266.394 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile (2R)-2-cyclopropyl-2-(ethylamino…

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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 6.37 -11.5 1 5 0 67 251.359 6 ↓
Lo Low (pH 4.5-6) 1.25 7.33 -47.3 2 5 1 71 252.367 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile (2S)-2-cyclopropyl-2-(ethylamino…

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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 6.19 -13.27 1 5 0 67 251.359 6 ↓
Lo Low (pH 4.5-6) 1.25 7.19 -46.48 2 5 1 71 252.367 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(isopropylamino)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile (2R)-2-cyclopropyl-2-(isopropyla…

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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) 1.55 6.77 -10.77 1 5 0 67 265.386 6 ↓
Lo Low (pH 4.5-6) 1.55 7.71 -45.24 2 5 1 71 266.394 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(isopropylamino)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile (2S)-2-cyclopropyl-2-(isopropyla…

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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) 1.55 6.81 -12.13 1 5 0 67 265.386 6 ↓
Lo Low (pH 4.5-6) 1.55 7.74 -45.08 2 5 1 71 266.394 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanenitrile (2R)-2-cyclopropyl-3-[(4,5-dimet…

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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) 1.84 6.96 -11.75 1 5 0 67 279.413 7 ↓
Lo Low (pH 4.5-6) 1.84 7.92 -48.06 2 5 1 71 280.421 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanenitrile (2S)-2-cyclopropyl-3-[(4,5-dimet…

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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) 1.84 7.47 -13.69 1 5 0 67 279.413 7 ↓
Lo Low (pH 4.5-6) 1.84 7.98 -48.55 2 5 1 71 280.421 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propanenitrile (2S)-2-cyclopropyl-3-[(4,5-dimet…

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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) 0.96 5.22 -13.14 1 5 0 67 251.359 5 ↓
Lo Low (pH 4.5-6) 0.96 6.37 -50.57 2 5 1 71 252.367 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propanenitrile (2R)-2-cyclopropyl-3-[(4,5-dimet…

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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) 0.96 5.05 -11.75 1 5 0 67 251.359 5 ↓
Lo Low (pH 4.5-6) 0.96 6.32 -49.94 2 5 1 71 252.367 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(ethylamino)propanenitrile (2R)-2-cyclopropyl-3-[(4,5-dimet…

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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 6.2 -11.86 1 5 0 67 265.386 6 ↓
Lo Low (pH 4.5-6) 1.34 7.16 -47.39 2 5 1 71 266.394 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(ethylamino)propanenitrile (2S)-2-cyclopropyl-3-[(4,5-dimet…

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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 6.71 -13.67 1 5 0 67 265.386 6 ↓
Lo Low (pH 4.5-6) 1.34 7.22 -47.96 2 5 1 71 266.394 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(isopropylamino)propanenitrile (2S)-2-cyclopropyl-3-[(4,5-dimet…

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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) 1.64 6.7 -13.08 1 5 0 67 279.413 6 ↓
Lo Low (pH 4.5-6) 1.64 7.48 -46.6 2 5 1 71 280.421 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(isopropylamino)propanenitrile (2R)-2-cyclopropyl-3-[(4,5-dimet…

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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) 1.64 6.47 -11.24 1 5 0 67 279.413 6 ↓
Lo Low (pH 4.5-6) 1.64 7.44 -46.36 2 5 1 71 280.421 6 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.83 7.51 -11.75 1 6 0 69 298.412 9 ↓
Mid Mid (pH 6-8) 1.83 8.59 -42.91 2 6 1 74 299.42 9 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.83 7.68 -12.4 1 6 0 69 298.412 9 ↓
Mid Mid (pH 6-8) 1.83 8.89 -42.79 2 6 1 74 299.42 9 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.95 6.09 -14.4 1 6 0 69 270.358 7 ↓
Mid Mid (pH 6-8) 0.95 7.4 -45.72 2 6 1 74 271.366 7 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.95 6.87 -14.26 1 6 0 69 270.358 7 ↓
Mid Mid (pH 6-8) 0.95 7.36 -46.85 2 6 1 74 271.366 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoic (2S)-2-cyclopropyl-2-(methylamin…

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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) -1.64 6.84 -40.8 2 6 0 87 256.331 6 ↓
Hi High (pH 8-9.5) -1.64 5.61 -51.8 1 6 -1 83 255.323 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoic (2R)-2-cyclopropyl-2-(methylamin…

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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) -1.64 7.14 -39.73 2 6 0 87 256.331 6 ↓
Hi High (pH 8-9.5) -1.64 6.19 -49.01 1 6 -1 83 255.323 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (2S)-2-cyclopropyl-2-(methylamin…

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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) -0.18 3.4 -51.73 4 6 1 90 256.355 6 ↓
Mid Mid (pH 6-8) -0.18 2.24 -14.27 3 6 0 86 255.347 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (2R)-2-cyclopropyl-2-(methylamin…

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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) -0.18 3.34 -50.26 4 6 1 90 256.355 6 ↓
Mid Mid (pH 6-8) -0.18 2.56 -14.27 3 6 0 86 255.347 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(isopropylamino)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (2S)-2-cyclopropyl-2-(isopropyla…

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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) 0.50 4.98 -45.93 4 6 1 90 284.409 7 ↓
Hi High (pH 8-9.5) 0.50 2.71 -13.73 3 6 0 86 283.401 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(isopropylamino)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (2R)-2-cyclopropyl-2-(isopropyla…

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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) 0.50 5.26 -46.4 4 6 1 90 284.409 7 ↓
Hi High (pH 8-9.5) 0.50 3.99 -13 3 6 0 86 283.401 7 ↓

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) 2.00 8.48 -13.04 1 6 0 69 312.439 9 ↓
Mid Mid (pH 6-8) 2.00 9.6 -42.98 2 6 1 74 313.447 9 ↓

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) 2.00 7.83 -11.67 1 6 0 69 312.439 9 ↓
Mid Mid (pH 6-8) 2.00 9.29 -40.37 2 6 1 74 313.447 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic (2S)-2-cyclopropyl-3-[(4-methyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.76 8.43 -38.89 2 6 0 87 284.385 8 ↓
Hi High (pH 8-9.5) -0.76 7.23 -52.64 1 6 -1 83 283.377 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic (2R)-2-cyclopropyl-3-[(4-methyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.76 8.71 -36.48 2 6 0 87 284.385 8 ↓
Hi High (pH 8-9.5) -0.76 7.76 -49.93 1 6 -1 83 283.377 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanamide (2S)-2-cyclopropyl-3-[(4-methyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.70 4.94 -48.09 4 6 1 90 284.409 8 ↓
Mid Mid (pH 6-8) 0.70 3.89 -13.79 3 6 0 86 283.401 8 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanamide (2R)-2-cyclopropyl-3-[(4-methyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.70 5.29 -47.84 4 6 1 90 284.409 8 ↓
Mid Mid (pH 6-8) 0.70 4.18 -13.74 3 6 0 86 283.401 8 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (2S)-2-cyclopropyl-2-(ethylamino…

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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) 0.20 4.18 -47.69 4 6 1 90 270.382 7 ↓
Mid Mid (pH 6-8) 0.20 3.13 -13.92 3 6 0 86 269.374 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (2R)-2-cyclopropyl-2-(ethylamino…

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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) 0.20 4.53 -47.31 4 6 1 90 270.382 7 ↓
Mid Mid (pH 6-8) 0.20 3.43 -13.88 3 6 0 86 269.374 7 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.58 5.81 -14.17 2 6 0 83 256.331 6 ↓
Lo Low (pH 4.5-6) 0.58 6.01 -50.57 3 6 1 85 257.339 6 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.58 5.38 -14.23 2 6 0 83 256.331 6 ↓
Lo Low (pH 4.5-6) 0.58 5.67 -50.45 3 6 1 85 257.339 6 ↓

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) 2.21 8.68 -14.06 1 6 0 69 312.439 10 ↓
Mid Mid (pH 6-8) 2.21 9.91 -42.86 2 6 1 74 313.447 10 ↓

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) 2.21 9.44 -13.89 1 6 0 69 312.439 10 ↓
Mid Mid (pH 6-8) 2.21 9.87 -44.05 2 6 1 74 313.447 10 ↓

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) 1.70 7.92 -14.05 1 6 0 69 298.412 9 ↓
Mid Mid (pH 6-8) 1.70 9.16 -42.33 2 6 1 74 299.42 9 ↓

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) 1.70 8.68 -13.91 1 6 0 69 298.412 9 ↓
Mid Mid (pH 6-8) 1.70 9.12 -43.47 2 6 1 74 299.42 9 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(isopropylamino)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoic (2S)-2-cyclopropyl-2-(isopropyla…

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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) -0.97 7.25 -40.47 2 6 0 87 284.385 7 ↓
Hi High (pH 8-9.5) -0.97 7.25 -56.09 1 6 -1 83 283.377 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(isopropylamino)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoic (2R)-2-cyclopropyl-2-(isopropyla…

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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) -0.97 8.11 -36.05 2 6 0 87 284.385 7 ↓
Hi High (pH 8-9.5) -0.97 7.23 -50.67 1 6 -1 83 283.377 7 ↓

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) 0.95 6.39 -13.75 2 6 0 83 270.358 7 ↓
Mid Mid (pH 6-8) 0.95 6.64 -49.65 3 6 1 85 271.366 7 ↓

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) 0.95 6.3 -14.04 2 6 0 83 270.358 7 ↓
Mid Mid (pH 6-8) 0.95 6.59 -49.84 3 6 1 85 271.366 7 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.33 6.99 -14.2 1 6 0 69 284.385 8 ↓
Mid Mid (pH 6-8) 1.33 8.23 -42.98 2 6 1 74 285.393 8 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.33 7.75 -14.09 1 6 0 69 284.385 8 ↓
Mid Mid (pH 6-8) 1.33 8.19 -44.1 2 6 1 74 285.393 8 ↓

Parameters Provided:

ring.id = 253360
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 = 253360 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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