UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N1-(1,3-benzodioxol-5-ylmethyl)-4-methyl-benzene-1,3-diamine N1-(1,3-benzodioxol-5-ylmethyl)-…

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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) 2.94 4.42 -6.62 3 4 0 57 256.305 3 ↓

Analogs

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Popular Name: 3-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]benzamide 3-[[(1R)-1-(1,3-benzodioxol-5-yl…

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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 3.2 -14.4 3 5 0 74 284.315 4 ↓

Analogs

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Popular Name: 3-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]benzamide 3-[[(1S)-1-(1,3-benzodioxol-5-yl…

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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 3.2 -14.33 3 5 0 74 284.315 4 ↓

Analogs

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Popular Name: N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-isopropyl-aniline N-[(1S)-1-(1,3-benzodioxol-5-yl)…

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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) 5.13 8.4 -5.78 1 3 0 30 283.371 4 ↓

Analogs

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Popular Name: N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-isopropyl-aniline N-[(1R)-1-(1,3-benzodioxol-5-yl)…

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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) 5.13 8.4 -5.7 1 3 0 30 283.371 4 ↓

Analogs

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Popular Name: 2-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-6-fluoro-benzonitrile 2-[(7-chloro-1,3-benzodioxol-5-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) 3.51 6.71 -13.27 1 4 0 54 304.708 3 ↓

Analogs

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Popular Name: 2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-6-fluoro-benzonitrile 2-[(7-bromo-1,3-benzodioxol-5-yl…

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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) 3.64 6.81 -13.07 1 4 0 54 349.159 3 ↓

Analogs

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Popular Name: 2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-6-fluoro-benzonitrile 2-[(6-bromo-1,3-benzodioxol-5-yl…

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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) 3.64 6.77 -11.02 1 4 0 54 349.159 3 ↓

Analogs

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Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-N-phenyl-propane-1,3-diamine N-(1,3-benzodioxol-5-ylmethyl)-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) 2.40 6.37 -51.84 3 4 1 49 285.367 6 ↓

Analogs

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Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-N-(o-tolyl)propane-1,3-diamine N-(1,3-benzodioxol-5-ylmethyl)-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) 2.80 6.03 -49.17 3 4 1 49 299.394 6 ↓

Analogs

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Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-N-(m-tolyl)propane-1,3-diamine N-(1,3-benzodioxol-5-ylmethyl)-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) 2.83 7.03 -51.8 3 4 1 49 299.394 6 ↓

Analogs

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Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-N-(p-tolyl)propane-1,3-diamine N-(1,3-benzodioxol-5-ylmethyl)-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) 2.85 6.81 -49.18 3 4 1 49 299.394 6 ↓

Analogs

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Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-N-(2-fluorophenyl)propane-1,3-diamine N-(1,3-benzodioxol-5-ylmethyl)-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) 2.52 5.2 -49.57 3 4 1 49 303.357 6 ↓

Analogs

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Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-N-(3-fluorophenyl)propane-1,3-diamine N-(1,3-benzodioxol-5-ylmethyl)-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) 2.54 6.22 -50.05 3 4 1 49 303.357 6 ↓

Analogs

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Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)propane-1,3-diamine N-(1,3-benzodioxol-5-ylmethyl)-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) 2.57 6.21 -52.69 3 4 1 49 303.357 6 ↓

Analogs

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Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-N-phenyl-ethane-1,2-diamine N-(1,3-benzodioxol-5-ylmethyl)-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) 2.13 5.61 -54.81 3 4 1 49 271.34 5 ↓

Analogs

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Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-N-(o-tolyl)ethane-1,2-diamine N-(1,3-benzodioxol-5-ylmethyl)-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) 2.53 5.28 -49.35 3 4 1 49 285.367 5 ↓

Analogs

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Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-N-(m-tolyl)ethane-1,2-diamine N-(1,3-benzodioxol-5-ylmethyl)-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) 2.56 6.27 -55.13 3 4 1 49 285.367 5 ↓

Analogs

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Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-N-(p-tolyl)ethane-1,2-diamine N-(1,3-benzodioxol-5-ylmethyl)-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) 2.58 6.05 -52.95 3 4 1 49 285.367 5 ↓

Analogs

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Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-N-(2-fluorophenyl)ethane-1,2-diamine N-(1,3-benzodioxol-5-ylmethyl)-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) 2.25 4.44 -51.42 3 4 1 49 289.33 5 ↓

Analogs

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Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-N-(3-fluorophenyl)ethane-1,2-diamine N-(1,3-benzodioxol-5-ylmethyl)-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) 2.27 5.46 -57.91 3 4 1 49 289.33 5 ↓

Analogs

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Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)ethane-1,2-diamine N-(1,3-benzodioxol-5-ylmethyl)-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) 2.30 5.45 -57.34 3 4 1 49 289.33 5 ↓

Analogs

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Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-N-(2-chlorophenyl)ethane-1,2-diamine N-(1,3-benzodioxol-5-ylmethyl)-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) 2.76 5.13 -50.51 3 4 1 49 305.785 5 ↓

Analogs

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Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-N-(3-chlorophenyl)ethane-1,2-diamine N-(1,3-benzodioxol-5-ylmethyl)-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) 2.79 5.9 -56.6 3 4 1 49 305.785 5 ↓

Analogs

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Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-N-(4-chlorophenyl)ethane-1,2-diamine N-(1,3-benzodioxol-5-ylmethyl)-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) 2.81 5.91 -56.16 3 4 1 49 305.785 5 ↓

Analogs

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Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyphenyl)ethane-1,2-diamine N-(1,3-benzodioxol-5-ylmethyl)-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) 2.14 3.76 -49.64 3 5 1 59 301.366 6 ↓

Analogs

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Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-N-(3-methoxyphenyl)ethane-1,2-diamine N-(1,3-benzodioxol-5-ylmethyl)-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) 2.17 4.92 -54.65 3 5 1 59 301.366 6 ↓

Analogs

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Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-N-(4-methoxyphenyl)ethane-1,2-diamine N-(1,3-benzodioxol-5-ylmethyl)-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) 2.19 4.69 -55.23 3 5 1 59 301.366 6 ↓

Analogs

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Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethylphenyl)ethane-1,2-diamine N-(1,3-benzodioxol-5-ylmethyl)-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) 3.05 6.83 -52.8 3 4 1 49 299.394 6 ↓

Analogs

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Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dimethylphenyl)ethane-1,2-diamine N-(1,3-benzodioxol-5-ylmethyl)-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) 2.96 6.7 -52.46 3 4 1 49 299.394 5 ↓

Analogs

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Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)ethane-1,2-diamine N-(1,3-benzodioxol-5-ylmethyl)-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) 2.96 6.18 -53.56 3 4 1 49 299.394 5 ↓

Analogs

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Popular Name: 1-[4-(1,3-benzodioxol-5-ylmethylamino)phenyl]ethanone 1-[4-(1,3-benzodioxol-5-ylmethyl…

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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) 2.98 6.27 -11.18 1 4 0 48 269.3 4 ↓

Analogs

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Popular Name: N1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-N4,N4-dimethyl-benzene-1,4-diamine N1-[(1S)-1-(1,3-benzodioxol-5-yl…

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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) 3.75 6.87 -6.81 1 4 0 34 284.359 4 ↓

Analogs

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Popular Name: N1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-N4,N4-dimethyl-benzene-1,4-diamine N1-[(1R)-1-(1,3-benzodioxol-5-yl…

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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) 3.75 6.87 -6.76 1 4 0 34 284.359 4 ↓

Analogs

36541285
36541285
36541290
36541290
36541291
36541291

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Popular Name: N-[(1S)-1-(1,3-benzodioxol-5-yl)-2-(tert-butylamino)-2-oxo-ethyl]-N-(2-chlorophenyl)-3-methyl-butana N-[(1S)-1-(1,3-benzodioxol-5-yl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.74 10.33 -8.63 1 6 0 68 444.959 7 ↓

Analogs

36541290
36541290
36541291
36541291
36541284
36541284

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Popular Name: N-[(1R)-1-(1,3-benzodioxol-5-yl)-2-(tert-butylamino)-2-oxo-ethyl]-N-(2-chlorophenyl)-3-methyl-butana N-[(1R)-1-(1,3-benzodioxol-5-yl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.74 10.55 -9.39 1 6 0 68 444.959 7 ↓

Analogs

36541289
36541289
36541290
36541290
36541291
36541291
36547265
36547265
36547266
36547266

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Popular Name: N-[(1S)-1-(1,3-benzodioxol-5-yl)-2-oxo-2-(1,1,3,3-tetramethylbutylamino)ethyl]-N-(2-chlorophenyl)-3- N-[(1S)-1-(1,3-benzodioxol-5-yl)…

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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) 6.34 13.35 -12.13 1 6 0 68 501.067 9 ↓

Analogs

36541290
36541290
36541291
36541291
36547265
36547265
36547266
36547266
36541288
36541288

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Popular Name: N-[(1R)-1-(1,3-benzodioxol-5-yl)-2-oxo-2-(1,1,3,3-tetramethylbutylamino)ethyl]-N-(2-chlorophenyl)-3- N-[(1R)-1-(1,3-benzodioxol-5-yl)…

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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) 6.34 13.66 -10.19 1 6 0 68 501.067 9 ↓

Analogs

36541291
36541291
36547265
36547265
36547266
36547266
36541284
36541284
36541285
36541285

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Popular Name: N-[(1R)-1-(1,3-benzodioxol-5-yl)-2-(butylamino)-2-oxo-ethyl]-N-(2-chlorophenyl)-3-methyl-butanamide N-[(1R)-1-(1,3-benzodioxol-5-yl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.99 10.45 -15.09 1 6 0 68 444.959 9 ↓

Analogs

36547265
36547265
36547266
36547266
36541284
36541284
36541285
36541285
36541288
36541288

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Popular Name: N-[(1S)-1-(1,3-benzodioxol-5-yl)-2-(butylamino)-2-oxo-ethyl]-N-(2-chlorophenyl)-3-methyl-butanamide N-[(1S)-1-(1,3-benzodioxol-5-yl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.99 10.46 -13.33 1 6 0 68 444.959 9 ↓

Analogs

36542404
36542404
36542405
36542405
36542406
36542406

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Popular Name: (Z)-N-[(1S)-1-(1,3-benzodioxol-5-yl)-2-(tert-butylamino)-2-oxo-ethyl]-N-(2-chlorophenyl)oct-2-enamid (Z)-N-[(1S)-1-(1,3-benzodioxol-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) 6.96 12.6 -8.77 1 6 0 68 485.024 10 ↓

Analogs

36542405
36542405
36542406
36542406
36542403
36542403

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Popular Name: (E)-N-[(1S)-1-(1,3-benzodioxol-5-yl)-2-(tert-butylamino)-2-oxo-ethyl]-N-(2-chlorophenyl)oct-2-enamid (E)-N-[(1S)-1-(1,3-benzodioxol-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) 6.96 12.62 -9.51 1 6 0 68 485.024 10 ↓

Analogs

36542406
36542406
36542403
36542403
36542404
36542404

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Popular Name: (Z)-N-[(1R)-1-(1,3-benzodioxol-5-yl)-2-(tert-butylamino)-2-oxo-ethyl]-N-(2-chlorophenyl)oct-2-enamid (Z)-N-[(1R)-1-(1,3-benzodioxol-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) 6.96 12.9 -9.69 1 6 0 68 485.024 10 ↓

Analogs

36542403
36542403
36542404
36542404
36542405
36542405

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Popular Name: (E)-N-[(1R)-1-(1,3-benzodioxol-5-yl)-2-(tert-butylamino)-2-oxo-ethyl]-N-(2-chlorophenyl)oct-2-enamid (E)-N-[(1R)-1-(1,3-benzodioxol-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) 6.96 12.85 -10.19 1 6 0 68 485.024 10 ↓

Analogs

36542412
36542412
36542413
36542413
36542414
36542414

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Popular Name: (Z)-N-[(1S)-1-(1,3-benzodioxol-5-yl)-2-oxo-2-(1,1,3,3-tetramethylbutylamino)ethyl]-N-(2-chlorophenyl (Z)-N-[(1S)-1-(1,3-benzodioxol-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) 8.44 15.93 -8.3 1 6 0 68 541.132 12 ↓

Analogs

36542413
36542413
36542414
36542414
36542411
36542411

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Popular Name: (E)-N-[(1S)-1-(1,3-benzodioxol-5-yl)-2-oxo-2-(1,1,3,3-tetramethylbutylamino)ethyl]-N-(2-chlorophenyl (E)-N-[(1S)-1-(1,3-benzodioxol-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) 8.44 15.62 -8.49 1 6 0 68 541.132 12 ↓

Analogs

36542414
36542414
36542411
36542411
36542412
36542412

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-N-[(1R)-1-(1,3-benzodioxol-5-yl)-2-oxo-2-(1,1,3,3-tetramethylbutylamino)ethyl]-N-(2-chlorophenyl (Z)-N-[(1R)-1-(1,3-benzodioxol-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) 8.44 16.11 -8.34 1 6 0 68 541.132 12 ↓

Analogs

36542411
36542411
36542412
36542412
36542413
36542413

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-[(1R)-1-(1,3-benzodioxol-5-yl)-2-oxo-2-(1,1,3,3-tetramethylbutylamino)ethyl]-N-(2-chlorophenyl (E)-N-[(1R)-1-(1,3-benzodioxol-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) 8.44 16.64 -8.85 1 6 0 68 541.132 12 ↓

Analogs

36542416
36542416
36542417
36542417
36542418
36542418

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-N-[(1S)-1-(1,3-benzodioxol-5-yl)-2-(butylamino)-2-oxo-ethyl]-N-(2-chlorophenyl)oct-2-enamide (Z)-N-[(1S)-1-(1,3-benzodioxol-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) 7.21 12.83 -9.32 1 6 0 68 485.024 12 ↓

Analogs

36542417
36542417
36542418
36542418
36542415
36542415

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-[(1S)-1-(1,3-benzodioxol-5-yl)-2-(butylamino)-2-oxo-ethyl]-N-(2-chlorophenyl)oct-2-enamide (E)-N-[(1S)-1-(1,3-benzodioxol-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) 7.21 12.86 -9.94 1 6 0 68 485.024 12 ↓

Parameters Provided:

ring.id = 7188
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 = 7188 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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