UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

1842759
1842759
32223003
32223003
32223004
32223004

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Popular Name: INN) INN)

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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) 3.26 -0.22 -8.31 0 4 0 40 326.44 1 ↓

Analogs

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Popular Name: methoxy(methyl)BLAHol methoxy(methyl)BLAHol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 3100 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_RAT P37136 Acetylcholinesterase, Rat 3100 0.37 Binding ≤ 10μM

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) 2.24 6.63 -43.81 2 3 1 34 286.395 1 ↓

Analogs

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Popular Name: methoxy(methyl)BLAHol methoxy(methyl)BLAHol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 3100 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_RAT P37136 Acetylcholinesterase, Rat 3100 0.37 Binding ≤ 10μM

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) 2.24 6.38 -36.3 2 3 1 34 286.395 1 ↓

Analogs

35465634
35465634
35465636
35465636

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Popular Name: 1-[[(2R)-3,3-dimethyloxiran-2-yl]-methyl-BLAHyl]butan-1-one 1-[[(2R)-3,3-dimethyloxiran-2-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) 4.67 8.87 -27.98 2 6 1 53 485.652 3 ↓

Analogs

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Popular Name: (2S)-1,1,1-trifluoro-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-ol (2S)-1,1,1-trifluoro-3-(1,3,4,5-…

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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) 2.53 6.47 -27.66 1 2 0 27 259.271 3 ↓
Hi High (pH 8-9.5) 2.53 4.34 -43.91 0 2 -1 26 258.263 3 ↓
Mid Mid (pH 6-8) 2.53 5.98 -40.46 2 2 1 25 260.279 3 ↓

Analogs

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Popular Name: (2R)-1,1,1-trifluoro-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-ol (2R)-1,1,1-trifluoro-3-(1,3,4,5-…

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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) 2.53 6.45 -27.15 1 2 0 27 259.271 3 ↓
Hi High (pH 8-9.5) 2.53 4.37 -43.56 0 2 -1 26 258.263 3 ↓
Mid Mid (pH 6-8) 2.53 5.96 -40.73 2 2 1 25 260.279 3 ↓

Analogs

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Popular Name: 8-methyl-2,3,4,5-tetrahydro-1H-2-benzazepine 8-methyl-2,3,4,5-tetrahydro-1H-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) 2.43 5.79 -38.8 2 1 1 17 162.256 0 ↓

Analogs

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Popular Name: 8-fluoro-2,3,4,5-tetrahydro-1H-2-benzazepine 8-fluoro-2,3,4,5-tetrahydro-1H-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) 2.15 5.19 -42.12 2 1 1 17 166.219 0 ↓

Analogs

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Popular Name: 8-chloro-2,3,4,5-tetrahydro-1H-2-benzazepine 8-chloro-2,3,4,5-tetrahydro-1H-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) 2.66 5.63 -41.25 2 1 1 17 182.674 0 ↓

Analogs

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Popular Name: (5R)-5-(4-tert-butylphenyl)-N-(2,4-dichlorophenyl)-5,7,8,9-tetrahydropyrido[3,2-c]azepine-6-carboxam (5R)-5-(4-tert-butylphenyl)-N-(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) 7.34 13.8 -6.7 1 4 0 45 468.428 3 ↓

Analogs

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Popular Name: (5S)-5-(4-tert-butylphenyl)-N-(2,4-dichlorophenyl)-5,7,8,9-tetrahydropyrido[3,2-c]azepine-6-carboxam (5S)-5-(4-tert-butylphenyl)-N-(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) 7.34 13.81 -6.53 1 4 0 45 468.428 3 ↓

Analogs

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Popular Name: (2R,3S)-3-[(S)-hydroxy(phenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-2,3,4,7-tetrahydroazepine-2-carboh (2R,3S)-3-[(S)-hydroxy(phenyl)me…

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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 2.65 -24.98 3 8 0 116 432.498 6 ↓
Hi High (pH 8-9.5) 2.10 1.36 -63.43 2 8 -1 122 431.49 6 ↓
Hi High (pH 8-9.5) 1.92 3.86 -77.1 2 8 -1 119 431.49 6 ↓

Analogs

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Popular Name: (2R,3R)-3-[(S)-hydroxy(phenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-2,3,4,7-tetrahydroazepine-2-carboh (2R,3R)-3-[(S)-hydroxy(phenyl)me…

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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 2.86 -21.03 3 8 0 116 432.498 6 ↓
Hi High (pH 8-9.5) 1.92 4.06 -72.19 2 8 -1 119 431.49 6 ↓
Hi High (pH 8-9.5) 2.10 0.79 -66.23 2 8 -1 122 431.49 6 ↓

Analogs

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Popular Name: (2R,3S)-3-(benzofuran-2-yl)-1-(4-methoxyphenyl)sulfonyl-2,3,4,7-tetrahydroazepine-2-carboxylic (2R,3S)-3-(benzofuran-2-yl)-1-(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) 1.89 8.79 -62.31 0 7 -1 100 426.47 5 ↓

Analogs

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Popular Name: (2R,3R)-3-(benzofuran-2-yl)-1-(4-methoxyphenyl)sulfonyl-2,3,4,7-tetrahydroazepine-2-carboxylic (2R,3R)-3-(benzofuran-2-yl)-1-(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) 1.89 9.13 -62.77 0 7 -1 100 426.47 5 ↓

Analogs

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Popular Name: (2R)-N-(benzofuran-2-yl)-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-2,3,4,7-tetrahydroazepine-2-carboxami (2R)-N-(benzofuran-2-yl)-N-hydro…

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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) 3.63 7.06 -22.84 1 8 0 100 442.493 5 ↓
Hi High (pH 8-9.5) 3.63 7.88 -58.54 0 8 -1 103 441.485 5 ↓

Analogs

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Popular Name: (2S)-N-(benzofuran-2-yl)-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-2,3,4,7-tetrahydroazepine-2-carboxami (2S)-N-(benzofuran-2-yl)-N-hydro…

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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) 3.63 7.01 -17.47 1 8 0 100 442.493 5 ↓
Hi High (pH 8-9.5) 3.63 7.83 -51.25 0 8 -1 103 441.485 5 ↓

Analogs

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Popular Name: (6R,7S)-1-(4-methoxyphenyl)sulfonyl-7-methyl-6-phenylsulfanyl-5,6-dihydro-2H-azepine-7-carboxylic (6R,7S)-1-(4-methoxyphenyl)sulfo…

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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 9.05 -59.05 0 6 -1 87 432.543 6 ↓

Analogs

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Popular Name: (6R,7R)-1-(4-methoxyphenyl)sulfonyl-7-methyl-6-phenylsulfanyl-5,6-dihydro-2H-azepine-7-carboxylic (6R,7R)-1-(4-methoxyphenyl)sulfo…

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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 9.12 -46.52 0 6 -1 87 432.543 6 ↓

Analogs

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Popular Name: (6S,7S)-1-(4-methoxyphenyl)sulfonyl-7-methyl-6-phenylsulfanyl-5,6-dihydro-2H-azepine-7-carboxylic (6S,7S)-1-(4-methoxyphenyl)sulfo…

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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 8.84 -58.66 0 6 -1 87 432.543 6 ↓

Analogs

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Popular Name: (6S,7R)-1-(4-methoxyphenyl)sulfonyl-7-methyl-6-phenylsulfanyl-5,6-dihydro-2H-azepine-7-carboxylic (6S,7R)-1-(4-methoxyphenyl)sulfo…

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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 9.61 -56.27 0 6 -1 87 432.543 6 ↓

Analogs

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Popular Name: (2R,3S)-3-(hydroxymethyl)-1-(4-methoxyphenyl)sulfonyl-2,3,4,7-tetrahydroazepine-2-carboxylic (2R,3S)-3-(hydroxymethyl)-1-(4-m…

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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) -0.53 2.19 -53.92 1 7 -1 107 340.377 5 ↓

Analogs

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Popular Name: (2R,3R)-3-(hydroxymethyl)-1-(4-methoxyphenyl)sulfonyl-2,3,4,7-tetrahydroazepine-2-carboxylic (2R,3R)-3-(hydroxymethyl)-1-(4-m…

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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) -0.53 2.31 -55.42 1 7 -1 107 340.377 5 ↓

Analogs

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Popular Name: (2R,3S)-2-(benzhydryloxycarbamoyl)-1-(4-methoxyphenyl)sulfonyl-2,3,4,7-tetrahydroazepine-3-carboxyli (2R,3S)-2-(benzhydryloxycarbamoy…

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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) 3.80 12.19 -62.24 1 9 -1 125 535.598 9 ↓

Analogs

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Popular Name: (2R,3R)-2-(benzhydryloxycarbamoyl)-1-(4-methoxyphenyl)sulfonyl-2,3,4,7-tetrahydroazepine-3-carboxyli (2R,3R)-2-(benzhydryloxycarbamoy…

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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) 3.80 12.14 -52.5 1 9 -1 125 535.598 9 ↓

Analogs

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Popular Name: (2R,3S)-3-[(S)-hydroxy(phenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-2,3,4,7-tetrahydroazepine-2-carbox (2R,3S)-3-[(S)-hydroxy(phenyl)me…

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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) 0.92 7.43 -58.23 1 7 -1 107 416.475 6 ↓

Analogs

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Popular Name: (2R,3R)-3-[(S)-hydroxy(phenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-2,3,4,7-tetrahydroazepine-2-carbox (2R,3R)-3-[(S)-hydroxy(phenyl)me…

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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) 0.92 6.12 -63.41 1 7 -1 107 416.475 6 ↓

Analogs

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Popular Name: [(2R,3S)-2-(hydroxycarbamoyl)-1-(4-methoxyphenyl)sulfonyl-2,3,4,7-tetrahydroazepin-3-yl]carbamic [(2R,3S)-2-(hydroxycarbamoyl)-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) 1.54 1.6 -67.97 3 10 -1 148 384.39 5 ↓
Hi High (pH 8-9.5) 1.54 2.84 -132.98 2 10 -2 151 383.382 5 ↓
Hi High (pH 8-9.5) 1.73 0.47 -132.97 2 10 -2 154 383.382 5 ↓

Analogs

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Popular Name: [(2R,3R)-2-(hydroxycarbamoyl)-1-(4-methoxyphenyl)sulfonyl-2,3,4,7-tetrahydroazepin-3-yl]carbamic [(2R,3R)-2-(hydroxycarbamoyl)-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) 1.54 -0.07 -65.8 3 10 -1 148 384.39 5 ↓
Hi High (pH 8-9.5) 1.73 -1.34 -132.39 2 10 -2 154 383.382 5 ↓
Hi High (pH 8-9.5) 1.54 1.17 -134 2 10 -2 151 383.382 5 ↓

Analogs

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Popular Name: (2R,3S)-3-(benzyloxymethyl)-1-(4-methoxyphenyl)sulfonyl-2,3,4,7-tetrahydroazepine-2-carboxylic (2R,3S)-3-(benzyloxymethyl)-1-(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) 1.68 8.61 -56.02 0 7 -1 96 430.502 8 ↓

Analogs

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Popular Name: (2R,3R)-3-(benzyloxymethyl)-1-(4-methoxyphenyl)sulfonyl-2,3,4,7-tetrahydroazepine-2-carboxylic (2R,3R)-3-(benzyloxymethyl)-1-(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) 1.68 8.73 -57.03 0 7 -1 96 430.502 8 ↓

Analogs

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Popular Name: (2R,3S)-3-benzoyl-1-(4-methoxyphenyl)sulfonyl-2,3,4,7-tetrahydroazepine-2-carboxylic (2R,3S)-3-benzoyl-1-(4-methoxyph…

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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 7.67 -51.21 0 7 -1 104 414.459 6 ↓

Analogs

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Popular Name: (2R,3R)-3-benzoyl-1-(4-methoxyphenyl)sulfonyl-2,3,4,7-tetrahydroazepine-2-carboxylic (2R,3R)-3-benzoyl-1-(4-methoxyph…

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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 9.22 -68.37 0 7 -1 104 414.459 6 ↓

Analogs

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Popular Name: (5aR,8aR)-7-benzhydryloxy-1-(4-methoxyphenyl)sulfonyl-2,5,5a,8a-tetrahydropyrrolo[3,4-b]azepine-6,8- (5aR,8aR)-7-benzhydryloxy-1-(4-m…

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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) 5.35 7.92 -15.29 2 8 0 101 518.591 7 ↓
Mid Mid (pH 6-8) 5.35 8.84 -59.27 1 8 -1 104 517.583 7 ↓

Analogs

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Popular Name: (2S,3R)-3-(acetoxymethyl)-1-(4-methoxyphenyl)sulfonyl-2,3,4,7-tetrahydroazepine-2-carboxylic (2S,3R)-3-(acetoxymethyl)-1-(4-m…

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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 6.35 -60.72 0 8 -1 113 382.414 7 ↓

Analogs

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Popular Name: (2S,3S)-3-(acetoxymethyl)-1-(4-methoxyphenyl)sulfonyl-2,3,4,7-tetrahydroazepine-2-carboxylic (2S,3S)-3-(acetoxymethyl)-1-(4-m…

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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 6.56 -61.74 0 8 -1 113 382.414 7 ↓

Analogs

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Popular Name: (2R,3S)-1-(4-methoxyphenyl)sulfonyl-3-(phenylsulfanylmethyl)-2,3,4,7-tetrahydroazepine-2-carbohydrox (2R,3S)-1-(4-methoxyphenyl)sulfo…

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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) 3.16 5.87 -19.59 2 7 0 96 448.566 7 ↓
Hi High (pH 8-9.5) 3.35 4.92 -58.3 1 7 -1 102 447.558 7 ↓
Hi High (pH 8-9.5) 3.16 7.07 -64.72 1 7 -1 99 447.558 7 ↓

Analogs

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Popular Name: (2R,3R)-1-(4-methoxyphenyl)sulfonyl-3-(phenylsulfanylmethyl)-2,3,4,7-tetrahydroazepine-2-carbohydrox (2R,3R)-1-(4-methoxyphenyl)sulfo…

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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) 3.16 6.37 -21.73 2 7 0 96 448.566 7 ↓
Hi High (pH 8-9.5) 3.16 7.57 -66.36 1 7 -1 99 447.558 7 ↓
Hi High (pH 8-9.5) 3.35 4.41 -60.07 1 7 -1 102 447.558 7 ↓

Analogs

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Popular Name: (6R,7S)-7-ethyl-1-(4-methoxyphenyl)sulfonyl-6-phenylsulfanyl-5,6-dihydro-2H-azepine-7-carboxylic (6R,7S)-7-ethyl-1-(4-methoxyphen…

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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 9.89 -57.62 0 6 -1 87 446.57 7 ↓

Analogs

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Popular Name: (6R,7R)-7-ethyl-1-(4-methoxyphenyl)sulfonyl-6-phenylsulfanyl-5,6-dihydro-2H-azepine-7-carboxylic (6R,7R)-7-ethyl-1-(4-methoxyphen…

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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 9.54 -45.68 0 6 -1 87 446.57 7 ↓

Analogs

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Popular Name: (6S,7S)-7-ethyl-1-(4-methoxyphenyl)sulfonyl-6-phenylsulfanyl-5,6-dihydro-2H-azepine-7-carboxylic (6S,7S)-7-ethyl-1-(4-methoxyphen…

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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 9.23 -58.63 0 6 -1 87 446.57 7 ↓

Analogs

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Popular Name: (6S,7R)-7-ethyl-1-(4-methoxyphenyl)sulfonyl-6-phenylsulfanyl-5,6-dihydro-2H-azepine-7-carboxylic (6S,7R)-7-ethyl-1-(4-methoxyphen…

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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 9.73 -56.97 0 6 -1 87 446.57 7 ↓

Analogs

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Popular Name: (7R)-7-(benzofuran-2-yl)-1-(4-methoxyphenyl)sulfonyl-5,6-dihydro-2H-azepine-7-carboxylic (7R)-7-(benzofuran-2-yl)-1-(4-me…

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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) 3.93 9.85 -51.4 0 7 -1 100 426.47 5 ↓

Analogs

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Popular Name: (7S)-7-(benzofuran-2-yl)-1-(4-methoxyphenyl)sulfonyl-5,6-dihydro-2H-azepine-7-carboxylic (7S)-7-(benzofuran-2-yl)-1-(4-me…

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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) 3.93 9.86 -50.52 0 7 -1 100 426.47 5 ↓

Analogs

6411822
6411822
6484819
6484819

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Popular Name: methoxyBLAH methoxyBLAH

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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) 4.05 1.33 -36.45 1 2 1 13 280.391 1 ↓

Analogs

6411805
6411805
6411822
6411822
6484819
6484819
34007156
34007156
34007157
34007157

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Popular Name: dimethoxyBLAH dimethoxyBLAH

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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) 3.65 1.61 -40.02 1 3 1 22 310.417 2 ↓

Analogs

4167658
4167658
4167659
4167659

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Popular Name: 2a,5,5,10b-Tetramethyl-3,4,4a,5,10,10b-hexahydro-2aH-2-oxa-10a-azabenzo[g]cyclopenta[cd]azulen-1-one 2a,5,5,10b-Tetramethyl-3,4,4a,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) 4.06 8.43 -11.98 0 3 0 30 285.387 0 ↓

Analogs

4167659
4167659
3616922
3616922
4167656
4167656

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Popular Name: 2a,5,5,10b-Tetramethyl-3,4,4a,5,10,10b-hexahydro-2aH-2-oxa-10a-azabenzo[g]cyclopenta[cd]azulen-1-one 2a,5,5,10b-Tetramethyl-3,4,4a,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) 4.06 7.95 -11.33 0 3 0 30 285.387 0 ↓

Analogs

4167658
4167658
3616922
3616922

Draw Identity 99% 90% 80% 70%

Popular Name: 2a,5,5,10b-Tetramethyl-3,4,4a,5,10,10b-hexahydro-2aH-2-oxa-10a-azabenzo[g]cyclopenta[cd]azulen-1-one 2a,5,5,10b-Tetramethyl-3,4,4a,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) 4.06 8.1 -11.18 0 3 0 30 285.387 0 ↓

Analogs

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Popular Name: (2R)-1-methoxy-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-ol (2R)-1-methoxy-3-(1,3,4,5-tetrah…

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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) 1.59 4.84 -38.85 2 3 1 34 236.335 4 ↓

Parameters Provided:

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Structural Results Found: (before additional filtering)

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