UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[(4-ethylcyclohexyl)methyl]pyrrolidin-3-one 1-[(4-ethylcyclohexyl)methyl]pyr…

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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) 2.39 8.3 -42.87 1 2 1 22 210.341 3 ↓
Hi High (pH 8-9.5) 2.39 6.09 -3.52 0 2 0 20 209.333 3 ↓

Analogs

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Popular Name: 1-(1,1-dioxothian-4-yl)pyrrolidin-3-one 1-(1,1-dioxothian-4-yl)pyrrolidi…

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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) -0.57 2.06 -61.38 1 4 1 56 218.298 1 ↓
Hi High (pH 8-9.5) -0.57 -0.44 -15.28 0 4 0 54 217.29 1 ↓

Analogs

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Popular Name: 3-Pyrrolidinone, 1-(2-propenyl)- (9CI) 3-Pyrrolidinone, 1-(2-propenyl)-…

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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) 0.29 4.31 -39.97 1 2 1 22 126.179 2 ↓
Hi High (pH 8-9.5) 0.29 1.79 -3.98 0 2 0 20 125.171 2 ↓

Analogs

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Popular Name: 1-prop-2-ynylpyrrolidin-3-one 1-prop-2-ynylpyrrolidin-3-one

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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 1.73 -5.77 0 2 0 20 123.155 1 ↓
Mid Mid (pH 6-8) -0.20 4.26 -41.6 1 2 1 22 124.163 1 ↓

Analogs

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Popular Name: 1-(4-dimethylaminophenyl)pyrrolidin-3-one 1-(4-dimethylaminophenyl)pyrroli…

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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) 1.44 5.67 -5.92 0 3 0 24 204.273 2 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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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) 2.47 8 -7.61 0 4 0 47 275.348 4 ↓

Analogs

26160811
26160811
26164136
26164136
26172601
26172601

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Popular Name: tert-butyl tert-butyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 10000 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 10000 0.21 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) 5.47 10.31 -22.92 1 7 0 85 470.591 9 ↓

Analogs

26166777
26166777

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Popular Name: tert-butyl tert-butyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 20 0.28 Binding ≤ 10μM
Z80295-6-O MT4 (Lymphocytes) (cluster #6 Of 8), Other Other 100 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 20 0.28 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 20 0.28 Binding ≤ 10μM
Z80295 Z80295 MT4 (Lymphocytes) 100 0.25 Functional ≤ 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) 7.06 14.29 -24.03 1 7 0 85 546.689 11 ↓

Analogs

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Popular Name: N-[(1R)-1-[(3aS,6aR)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-c]pyrazole-1-carbonyl]-3-me N-[(1R)-1-[(3aS,6aR)-4-benzoyl-6…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATB-1-E Cathepsin B (cluster #1 Of 6), Eukaryotic Eukaryotes 119 0.26 Binding ≤ 10μM
CATK-1-E Cathepsin K (cluster #1 Of 3), Eukaryotic Eukaryotes 4 0.32 Binding ≤ 10μM
CATL1-1-E Cathepsin L (cluster #1 Of 5), Eukaryotic Eukaryotes 370 0.24 Binding ≤ 10μM
CATL3-1-E Cathepsin L2 (cluster #1 Of 1), Eukaryotic Eukaryotes 370 0.24 Binding ≤ 10μM
CATS-2-E Cathepsin S (cluster #2 Of 2), Eukaryotic Eukaryotes 434 0.24 Binding ≤ 10μM
CYSP-1-E Cruzipain (cluster #1 Of 4), Eukaryotic Eukaryotes 93 0.27 Binding ≤ 10μM
LMCPB-1-E Cysteine Proteinase B (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATB_HUMAN P07858 Cathepsin B, Human 119 0.26 Binding ≤ 1μM
CATB_RAT P00787 Cathepsin B, Rat 119 0.26 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 3.5 0.32 Binding ≤ 1μM
CATL1_HUMAN P07711 Cathepsin L, Human 370 0.24 Binding ≤ 1μM
CATL3_PARTE Q94715 Cathepsin L2, Parte 370 0.24 Binding ≤ 1μM
CATS_HUMAN P25774 Cathepsin S, Human 434 0.24 Binding ≤ 1μM
CYSP_TRYCR P25779 Cruzipain, Trycr 93.2 0.27 Binding ≤ 1μM
LMCPB_LEIME P36400 Cysteine Proteinase B, Leime 49.5 0.28 Binding ≤ 1μM
CATB_HUMAN P07858 Cathepsin B, Human 119 0.26 Binding ≤ 10μM
CATB_RAT P00787 Cathepsin B, Rat 119 0.26 Binding ≤ 10μM
CATK_HUMAN P43235 Cathepsin K, Human 3.5 0.32 Binding ≤ 10μM
CATL1_HUMAN P07711 Cathepsin L, Human 370 0.24 Binding ≤ 10μM
CATL3_PARTE Q94715 Cathepsin L2, Parte 370 0.24 Binding ≤ 10μM
CATS_HUMAN P25774 Cathepsin S, Human 434 0.24 Binding ≤ 10μM
CYSP_TRYCR P25779 Cruzipain, Trycr 93.2 0.27 Binding ≤ 10μM
LMCPB_LEIME P36400 Cysteine Proteinase B, Leime 49.5 0.28 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) 3.05 10.33 -13.05 2 8 0 99 504.631 7 ↓

Analogs

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Popular Name: N-[(1R)-1-[(3aR,6aR)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydropyrrolo[3,2-c]isoxazole-1-carbonyl]-3-methy N-[(1R)-1-[(3aR,6aR)-4-benzoyl-6…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATK-1-E Cathepsin K (cluster #1 Of 3), Eukaryotic Eukaryotes 40 0.29 Binding ≤ 10μM
CYSP-1-E Cruzipain (cluster #1 Of 4), Eukaryotic Eukaryotes 2500 0.22 Binding ≤ 10μM
LMCPB-1-E Cysteine Proteinase B (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_HUMAN P43235 Cathepsin K, Human 40.1 0.29 Binding ≤ 1μM
LMCPB_LEIME P36400 Cysteine Proteinase B, Leime 1000 0.23 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 40.1 0.29 Binding ≤ 10μM
CYSP_TRYCR P25779 Cruzipain, Trycr 2500 0.22 Binding ≤ 10μM
LMCPB_LEIME P36400 Cysteine Proteinase B, Leime 1000 0.23 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) 1.64 9.34 -14.01 1 9 0 99 492.576 7 ↓

Analogs

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Popular Name: (2R,5S,6S)-6-[1-methyl-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-3,7-dioxo-1-azabicyclo[3.2.0]hept (2R,5S,6S)-6-[1-methyl-1-[(4-nit…

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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) -0.84 8.86 -68.05 0 11 -1 159 405.339 8 ↓
Hi High (pH 8-9.5) 1.75 7.76 -149.48 0 11 -2 165 404.331 8 ↓

Analogs

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Popular Name: (2R,5S,6R)-6-[1-methyl-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-3,7-dioxo-1-azabicyclo[3.2.0]hept (2R,5S,6R)-6-[1-methyl-1-[(4-nit…

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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) -0.84 7.8 -61.83 0 11 -1 159 405.339 8 ↓
Hi High (pH 8-9.5) 1.75 7.74 -139.67 0 11 -2 165 404.331 8 ↓

Analogs

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Popular Name: (2R,5R,6S)-6-[1-methyl-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-3,7-dioxo-1-azabicyclo[3.2.0]hept (2R,5R,6S)-6-[1-methyl-1-[(4-nit…

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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) -0.84 7.63 -69.24 0 11 -1 159 405.339 8 ↓
Hi High (pH 8-9.5) 1.75 7.89 -146.85 0 11 -2 165 404.331 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,5R,6R)-6-[1-methyl-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-3,7-dioxo-1-azabicyclo[3.2.0]hept (2R,5R,6R)-6-[1-methyl-1-[(4-nit…

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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) -0.84 7.39 -67.8 0 11 -1 159 405.339 8 ↓
Hi High (pH 8-9.5) 1.75 7.78 -149.55 0 11 -2 165 404.331 8 ↓

Analogs

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Popular Name: (4-nitrophenyl)methyl (4-nitrophenyl)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) 2.78 13.36 -26.65 0 14 0 191 541.469 12 ↓
Hi High (pH 8-9.5) 3.92 12.43 -51.82 0 14 -1 197 540.461 12 ↓

Analogs

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Popular Name: (4-nitrophenyl)methyl (4-nitrophenyl)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) 2.78 12.62 -24.41 0 14 0 191 541.469 12 ↓
Hi High (pH 8-9.5) 3.92 12.39 -46.64 0 14 -1 197 540.461 12 ↓

Analogs

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Popular Name: (4-nitrophenyl)methyl (4-nitrophenyl)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) 2.78 12.47 -28.42 0 14 0 191 541.469 12 ↓
Hi High (pH 8-9.5) 3.92 12.55 -51.4 0 14 -1 197 540.461 12 ↓

Analogs

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Popular Name: (4-nitrophenyl)methyl (4-nitrophenyl)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) 2.78 12.23 -24.98 0 14 0 191 541.469 12 ↓
Hi High (pH 8-9.5) 3.92 12.42 -51.89 0 14 -1 197 540.461 12 ↓

Analogs

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Popular Name: (2R,5S,6S)-6-(1-methoxy-1-methyl-ethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic (2R,5S,6S)-6-(1-methoxy-1-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) -2.25 3.18 -67.12 0 6 -1 87 240.235 3 ↓
Hi High (pH 8-9.5) 0.35 2.13 -152.26 0 6 -2 93 239.227 3 ↓

Analogs

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Popular Name: (2R,5S,6R)-6-(1-methoxy-1-methyl-ethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic (2R,5S,6R)-6-(1-methoxy-1-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) -2.25 1.55 -58.43 0 6 -1 87 240.235 3 ↓
Hi High (pH 8-9.5) 0.35 1.48 -139.26 0 6 -2 93 239.227 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,5R,6S)-6-(1-methoxy-1-methyl-ethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic (2R,5R,6S)-6-(1-methoxy-1-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) -2.25 1.48 -65.15 0 6 -1 87 240.235 3 ↓
Hi High (pH 8-9.5) 0.35 1.73 -146.9 0 6 -2 93 239.227 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,5R,6R)-6-(1-methoxy-1-methyl-ethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic (2R,5R,6R)-6-(1-methoxy-1-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) -2.25 1.82 -64.42 0 6 -1 87 240.235 3 ↓
Hi High (pH 8-9.5) 0.35 2.15 -152.33 0 6 -2 93 239.227 3 ↓

Analogs

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Popular Name: 1-[(5-methylpyrazin-2-yl)methyl]pyrrolidin-3-one 1-[(5-methylpyrazin-2-yl)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) -0.20 1.05 -8.59 0 4 0 46 191.234 2 ↓
Mid Mid (pH 6-8) -0.20 3.5 -45.08 1 4 1 47 192.242 2 ↓

Analogs

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Popular Name: 1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrrolidin-3-one 1-[(4R)-4,5,6,7-tetrahydrobenzot…

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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 7.13 -42.79 1 2 1 22 222.333 1 ↓
Mid Mid (pH 6-8) 1.64 4.8 -5.47 0 2 0 20 221.325 1 ↓

Analogs

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Popular Name: 1-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrrolidin-3-one 1-[(4S)-4,5,6,7-tetrahydrobenzot…

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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 7.17 -40.8 1 2 1 22 222.333 1 ↓
Mid Mid (pH 6-8) 1.64 4.84 -4.63 0 2 0 20 221.325 1 ↓

Analogs

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Popular Name: 1-[(1S)-1-(3-thienyl)ethyl]pyrrolidin-3-one 1-[(1S)-1-(3-thienyl)ethyl]pyrro…

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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 6.26 -41.85 1 2 1 22 196.295 2 ↓
Mid Mid (pH 6-8) 1.19 3.95 -4.9 0 2 0 20 195.287 2 ↓

Analogs

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Popular Name: 1-[(1R)-1-(3-thienyl)ethyl]pyrrolidin-3-one 1-[(1R)-1-(3-thienyl)ethyl]pyrro…

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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 6.25 -40.79 1 2 1 22 196.295 2 ↓
Mid Mid (pH 6-8) 1.19 3.92 -4.26 0 2 0 20 195.287 2 ↓

Analogs

42580468
42580468
42580471
42580471
42580473
42580473
42580476
42580476

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Popular Name: 1-[(1S)-1-cyclohexylethyl]pyrrolidin-3-one 1-[(1S)-1-cyclohexylethyl]pyrrol…

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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) 2.26 7.32 -40.2 1 2 1 22 196.314 2 ↓
Hi High (pH 8-9.5) 2.26 5.24 -3.46 0 2 0 20 195.306 2 ↓

Analogs

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Popular Name: 1-[(1R)-1-cyclohexylethyl]pyrrolidin-3-one 1-[(1R)-1-cyclohexylethyl]pyrrol…

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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) 2.26 7.27 -40.28 1 2 1 22 196.314 2 ↓
Hi High (pH 8-9.5) 2.26 5.16 -3.48 0 2 0 20 195.306 2 ↓

Analogs

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Popular Name: 1-[(1S)-1-cyclohexylpropyl]pyrrolidin-3-one 1-[(1S)-1-cyclohexylpropyl]pyrro…

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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 7.77 -39.83 1 2 1 22 210.341 3 ↓
Hi High (pH 8-9.5) 2.80 5.51 -3.31 0 2 0 20 209.333 3 ↓

Analogs

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Popular Name: 1-[(1R)-1-cyclohexylpropyl]pyrrolidin-3-one 1-[(1R)-1-cyclohexylpropyl]pyrro…

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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 7.73 -39.98 1 2 1 22 210.341 3 ↓
Hi High (pH 8-9.5) 2.80 5.6 -3.27 0 2 0 20 209.333 3 ↓

Analogs

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Popular Name: Hexahydropyrrolizin-1-one Hexahydropyrrolizin-1-one

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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) 0.03 0.38 -38.85 1 2 1 21 126.179 0 ↓

Analogs

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Popular Name: Hexahydropyrrolizin-1-one Hexahydropyrrolizin-1-one

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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) 0.03 0.41 -39.17 1 2 1 21 126.179 0 ↓

Analogs

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Popular Name: 1-[2-fluoro-5-(trifluoromethyl)phenyl]pyrrolidin-3-one 1-[2-fluoro-5-(trifluoromethyl)p…

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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) 2.33 6.73 -5.77 0 2 0 20 247.191 2 ↓

Analogs

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Popular Name: 1-[4-(1-piperidyl)phenyl]pyrrolidin-3-one 1-[4-(1-piperidyl)phenyl]pyrroli…

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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) 2.35 7.65 -5.48 0 3 0 24 244.338 2 ↓
Mid Mid (pH 6-8) 2.35 8.29 -32.73 1 3 1 25 245.346 2 ↓

Analogs

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Popular Name: 1-(4-pyrrolidin-1-ylphenyl)pyrrolidin-3-one 1-(4-pyrrolidin-1-ylphenyl)pyrro…

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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) 1.85 6.97 -5.92 0 3 0 24 230.311 2 ↓

Analogs

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Popular Name: 1-[4-(diethylamino)phenyl]pyrrolidin-3-one 1-[4-(diethylamino)phenyl]pyrrol…

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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) 2.20 7.67 -15.85 1 3 0 25 233.335 4 ↓
Mid Mid (pH 6-8) 2.20 7.57 -5.38 0 3 0 24 232.327 4 ↓

Analogs

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Popular Name: 1-(4-morpholinophenyl)pyrrolidin-3-one 1-(4-morpholinophenyl)pyrrolidin…

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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) 1.29 5.23 -6.9 0 4 0 33 246.31 2 ↓

Analogs

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Popular Name: 1-(3,3,3-trifluoropropyl)pyrrolidin-3-one 1-(3,3,3-trifluoropropyl)pyrroli…

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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) 0.84 2.29 -5.64 0 2 0 20 181.157 3 ↓
Mid Mid (pH 6-8) 0.84 4.85 -47.08 1 2 1 22 182.165 3 ↓

Analogs

39372639
39372639

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Popular Name: 4-Nitrobenzyl 6-(1-hydroxyethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate 4-Nitrobenzyl 6-(1-hydroxyethyl)…

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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) 0.32 3.97 -19.18 1 9 0 130 348.311 6 ↓
Hi High (pH 8-9.5) 1.46 3.73 -45.06 1 9 -1 136 347.303 6 ↓

Analogs

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Popular Name: 1-[(1S)-2-cyclopropyl-1-methyl-ethyl]pyrrolidin-3-one 1-[(1S)-2-cyclopropyl-1-methyl-e…

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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) 1.12 6.42 -40.21 1 2 1 22 168.26 3 ↓
Hi High (pH 8-9.5) 1.12 3.98 -3.64 0 2 0 20 167.252 3 ↓

Analogs

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Popular Name: 1-[(1R)-2-cyclopropyl-1-methyl-ethyl]pyrrolidin-3-one 1-[(1R)-2-cyclopropyl-1-methyl-e…

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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) 1.12 6.42 -40.25 1 2 1 22 168.26 3 ↓
Hi High (pH 8-9.5) 1.12 4.2 -3.68 0 2 0 20 167.252 3 ↓

Analogs

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Popular Name: 1-[(1S)-1-(cyclopropylmethyl)propyl]pyrrolidin-3-one 1-[(1S)-1-(cyclopropylmethyl)pro…

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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) 1.65 6.67 -39.5 1 2 1 22 182.287 4 ↓
Hi High (pH 8-9.5) 1.65 4.8 -3.58 0 2 0 20 181.279 4 ↓

Analogs

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Popular Name: 1-[(1R)-1-(cyclopropylmethyl)propyl]pyrrolidin-3-one 1-[(1R)-1-(cyclopropylmethyl)pro…

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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) 1.65 6.66 -39.34 1 2 1 22 182.287 4 ↓
Hi High (pH 8-9.5) 1.65 4.71 -3.48 0 2 0 20 181.279 4 ↓

Analogs

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Popular Name: 1-[(1S,2R,4R)-2,4-dimethylcyclohexyl]pyrrolidin-3-one 1-[(1S,2R,4R)-2,4-dimethylcycloh…

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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) 1.80 7.1 -39.78 1 2 1 22 196.314 1 ↓
Hi High (pH 8-9.5) 1.80 5.07 -3.38 0 2 0 20 195.306 1 ↓

Analogs

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Popular Name: 1-[(1S,2R,4S)-2,4-dimethylcyclohexyl]pyrrolidin-3-one 1-[(1S,2R,4S)-2,4-dimethylcycloh…

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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) 1.80 7.16 -39.75 1 2 1 22 196.314 1 ↓
Hi High (pH 8-9.5) 1.80 5.08 -3.43 0 2 0 20 195.306 1 ↓

Analogs

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Popular Name: 1-[(1R,2R,4R)-2,4-dimethylcyclohexyl]pyrrolidin-3-one 1-[(1R,2R,4R)-2,4-dimethylcycloh…

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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) 1.80 7.12 -39.46 1 2 1 22 196.314 1 ↓
Hi High (pH 8-9.5) 1.80 5.05 -3.33 0 2 0 20 195.306 1 ↓

Analogs

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Popular Name: 1-[(1R,2R,4S)-2,4-dimethylcyclohexyl]pyrrolidin-3-one 1-[(1R,2R,4S)-2,4-dimethylcycloh…

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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) 1.80 6.89 -39.45 1 2 1 22 196.314 1 ↓
Hi High (pH 8-9.5) 1.80 4.82 -3.33 0 2 0 20 195.306 1 ↓

Analogs

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Popular Name: 1-(1,1-dimethylprop-2-ynyl)pyrrolidin-3-one 1-(1,1-dimethylprop-2-ynyl)pyrro…

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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) 0.61 2.54 -4.7 0 2 0 20 151.209 1 ↓
Mid Mid (pH 6-8) 0.61 4.97 -37.35 1 2 1 22 152.217 1 ↓

Analogs

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Popular Name: 1-but-3-ynylpyrrolidin-3-one 1-but-3-ynylpyrrolidin-3-one

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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) 0.07 4.98 -44.35 1 2 1 22 138.19 2 ↓
Mid Mid (pH 6-8) 0.07 2.49 -5.09 0 2 0 20 137.182 2 ↓

Parameters Provided:

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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 = 8128 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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