UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-[[5-[[[(4S)-3-oxo-2-phenyl-4,5-dihydro-1H-2-benzazepin-4-yl]amino]methyl]imidazol-1-yl]methyl]benz 4-[[5-[[[(4S)-3-oxo-2-phenyl-4,5…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FNTA-1-E Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 26 0.31 Binding ≤ 10μM
FNTB-1-E Protein Farnesyltransferase Beta Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 26 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FNTB_HUMAN P49356 Protein Farnesyltransferase Beta Subunit, Human 19 0.32 Binding ≤ 1μM
FNTA_HUMAN P49354 Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit, Human 19 0.32 Binding ≤ 1μM
FNTB_HUMAN P49356 Protein Farnesyltransferase Beta Subunit, Human 19 0.32 Binding ≤ 10μM
FNTA_HUMAN P49354 Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit, Human 19 0.32 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) 3.57 14.81 -46.06 2 6 1 75 448.55 6 ↓
Mid Mid (pH 6-8) 3.57 14.29 -16.84 1 6 0 74 447.542 6 ↓

Analogs

595358
595358

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Popular Name: 4-[[5-[[[(4S)-2-benzyl-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]amino]methyl]imidazol-1-yl]methyl]benz 4-[[5-[[[(4S)-2-benzyl-3-oxo-4,5…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FNTA-1-E Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 17 0.31 Binding ≤ 10μM
FNTB-1-E Protein Farnesyltransferase Beta Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 17 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FNTB_HUMAN P49356 Protein Farnesyltransferase Beta Subunit, Human 17 0.31 Binding ≤ 1μM
FNTA_HUMAN P49354 Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit, Human 17 0.31 Binding ≤ 1μM
FNTB_HUMAN P49356 Protein Farnesyltransferase Beta Subunit, Human 17 0.31 Binding ≤ 10μM
FNTA_HUMAN P49354 Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit, Human 17 0.31 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) 3.27 15.3 -44.77 2 6 1 75 462.577 7 ↓
Mid Mid (pH 6-8) 3.27 14.78 -15.6 1 6 0 74 461.569 7 ↓

Analogs

595358
595358

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Popular Name: 4-[[5-[[[(4S)-2-(o-tolylmethyl)-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]amino]methyl]imidazol-1-yl]me 4-[[5-[[[(4S)-2-(o-tolylmethyl)-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FNTA-1-E Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 7100 0.20 Binding ≤ 10μM
FNTB-1-E Protein Farnesyltransferase Beta Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 3 0.33 Binding ≤ 10μM
PGTB1-1-E Geranylgeranyl Transferase Type I Beta Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 7100 0.20 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FNTB_HUMAN P49356 Protein Farnesyltransferase Beta Subunit, Human 3 0.33 Binding ≤ 1μM
FNTA_HUMAN P49354 Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit, Human 3 0.33 Binding ≤ 1μM
PGTB1_HUMAN P53609 Geranylgeranyl Transferase Type I Beta Subunit, Human 7100 0.20 Binding ≤ 10μM
PGTB1_RAT P53610 Geranylgeranyl Transferase Type I Beta Subunit, Rat 7100 0.20 Binding ≤ 10μM
FNTB_HUMAN P49356 Protein Farnesyltransferase Beta Subunit, Human 3 0.33 Binding ≤ 10μM
FNTA_HUMAN P49354 Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit, Human 3 0.33 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) 3.67 16.34 -45 2 6 1 75 476.604 7 ↓
Mid Mid (pH 6-8) 3.67 15.83 -16.07 1 6 0 74 475.596 7 ↓

Analogs

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Popular Name: (8S)-2-amino-8-(3,4-dimethylphenyl)-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-one (8S)-2-amino-8-(3,4-dimethylphen…

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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) 2.36 4.6 -9.04 3 4 0 68 287.388 1 ↓
Lo Low (pH 4.5-6) 2.36 5.03 -37.82 4 4 1 69 288.396 1 ↓

Analogs

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Popular Name: (8R)-2-amino-8-(3,4-dimethylphenyl)-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-one (8R)-2-amino-8-(3,4-dimethylphen…

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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) 2.36 4.6 -9.04 3 4 0 68 287.388 1 ↓
Lo Low (pH 4.5-6) 2.36 5.02 -37.8 4 4 1 69 288.396 1 ↓

Analogs

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Popular Name: benzofuran-2-ylBLAHone benzofuran-2-ylBLAHone

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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) 2.65 7.08 -13.11 1 5 0 60 323.377 1 ↓

Analogs

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Popular Name: benzofuran-2-ylBLAHone benzofuran-2-ylBLAHone

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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) 2.65 7.42 -18.11 1 5 0 60 323.377 1 ↓

Analogs

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Popular Name: [4-methoxy-3-(methoxymethyl)phenyl]BLAHone [4-methoxy-3-(methoxymethyl)phen…

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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) 2.29 6.29 -12.33 1 6 0 65 351.406 4 ↓
Mid Mid (pH 6-8) 2.29 6.73 -37.21 2 6 1 66 352.414 4 ↓

Analogs

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Popular Name: [4-methoxy-3-(methoxymethyl)phenyl]BLAHone [4-methoxy-3-(methoxymethyl)phen…

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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) 2.29 6.29 -12.35 1 6 0 65 351.406 4 ↓
Mid Mid (pH 6-8) 2.29 6.73 -37.21 2 6 1 66 352.414 4 ↓

Analogs

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Popular Name: [1-(2-chlorophenyl)pyrazol-4-yl]BLAHone [1-(2-chlorophenyl)pyrazol-4-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) 2.85 8.96 -15.77 1 6 0 64 377.835 2 ↓
Mid Mid (pH 6-8) 2.85 9.4 -40.06 2 6 1 65 378.843 2 ↓

Analogs

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Popular Name: [1-(2-chlorophenyl)pyrazol-4-yl]BLAHone [1-(2-chlorophenyl)pyrazol-4-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) 2.85 8.96 -15.73 1 6 0 64 377.835 2 ↓
Mid Mid (pH 6-8) 2.85 9.4 -40.09 2 6 1 65 378.843 2 ↓

Analogs

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Popular Name: (8S)-2-(dimethylamino)-8-(5-isopropyl-2-methoxy-phenyl)-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-on (8S)-2-(dimethylamino)-8-(5-isop…

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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 7.38 -10.76 1 5 0 54 359.495 4 ↓
Lo Low (pH 4.5-6) 3.65 7.76 -35.11 2 5 1 56 360.503 4 ↓

Analogs

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Popular Name: (8R)-2-(dimethylamino)-8-(5-isopropyl-2-methoxy-phenyl)-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-on (8R)-2-(dimethylamino)-8-(5-isop…

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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 7.38 -10.74 1 5 0 54 359.495 4 ↓
Lo Low (pH 4.5-6) 3.65 7.76 -34.99 2 5 1 56 360.503 4 ↓

Analogs

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Popular Name: (2,2-dimethyl-3H-benzofuran-5-yl)BLAHone (2,2-dimethyl-3H-benzofuran-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) 3.19 8.29 -12.72 1 5 0 56 347.418 1 ↓
Mid Mid (pH 6-8) 3.19 8.74 -38.09 2 5 1 57 348.426 1 ↓

Analogs

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Popular Name: (2,2-dimethyl-3H-benzofuran-5-yl)BLAHone (2,2-dimethyl-3H-benzofuran-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) 3.19 8.3 -12.56 1 5 0 56 347.418 1 ↓
Mid Mid (pH 6-8) 3.19 8.74 -37.46 2 5 1 57 348.426 1 ↓

Analogs

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Popular Name: [2-(m-tolyl)pyrimidin-5-yl]BLAHone [2-(m-tolyl)pyrimidin-5-yl]BLAHone

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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 8.91 -13.54 1 6 0 72 369.428 2 ↓
Mid Mid (pH 6-8) 2.79 9.35 -40.49 2 6 1 73 370.436 2 ↓

Analogs

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Popular Name: [2-(m-tolyl)pyrimidin-5-yl]BLAHone [2-(m-tolyl)pyrimidin-5-yl]BLAHone

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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 8.91 -13.54 1 6 0 72 369.428 2 ↓
Mid Mid (pH 6-8) 2.79 9.35 -40.56 2 6 1 73 370.436 2 ↓

Analogs

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Popular Name: [4-(2-pyridylmethoxy)phenyl]BLAHone [4-(2-pyridylmethoxy)phenyl]BLAHone

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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) 2.84 8.63 -14.02 1 6 0 69 384.439 4 ↓
Mid Mid (pH 6-8) 2.84 9.08 -38.83 2 6 1 70 385.447 4 ↓

Analogs

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Popular Name: [4-(2-pyridylmethoxy)phenyl]BLAHone [4-(2-pyridylmethoxy)phenyl]BLAHone

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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) 2.84 8.64 -14.06 1 6 0 69 384.439 4 ↓
Mid Mid (pH 6-8) 2.84 9.08 -38.85 2 6 1 70 385.447 4 ↓

Analogs

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Popular Name: (8S)-2-(dimethylamino)-8-[3-(pyrazol-1-ylmethyl)phenyl]-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-on (8S)-2-(dimethylamino)-8-[3-(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) 2.17 7.67 -13.32 1 6 0 63 367.478 4 ↓
Lo Low (pH 4.5-6) 2.17 8.12 -37.66 2 6 1 64 368.486 4 ↓

Analogs

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Popular Name: (8R)-2-(dimethylamino)-8-[3-(pyrazol-1-ylmethyl)phenyl]-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-on (8R)-2-(dimethylamino)-8-[3-(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) 2.17 7.67 -13.58 1 6 0 63 367.478 4 ↓
Lo Low (pH 4.5-6) 2.17 8.11 -40.03 2 6 1 64 368.486 4 ↓

Analogs

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Popular Name: (8S)-2-amino-8-(2,4-dimethoxy-3-methyl-phenyl)-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-one (8S)-2-amino-8-(2,4-dimethoxy-3-…

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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) 1.95 2.84 -11.73 3 6 0 86 333.413 3 ↓
Lo Low (pH 4.5-6) 1.95 3.26 -43.01 4 6 1 88 334.421 3 ↓

Analogs

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Popular Name: (8R)-2-amino-8-(2,4-dimethoxy-3-methyl-phenyl)-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-one (8R)-2-amino-8-(2,4-dimethoxy-3-…

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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) 1.95 2.89 -11.3 3 6 0 86 333.413 3 ↓
Lo Low (pH 4.5-6) 1.95 3.31 -40.6 4 6 1 88 334.421 3 ↓

Analogs

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Popular Name: (4-pyrimidin-2-yloxyphenyl)BLAHone (4-pyrimidin-2-yloxyphenyl)BLAHone

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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) 2.29 5.4 -17.35 1 7 0 81 371.4 3 ↓
Mid Mid (pH 6-8) 2.29 5.84 -43.91 2 7 1 83 372.408 3 ↓

Analogs

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Popular Name: (4-pyrimidin-2-yloxyphenyl)BLAHone (4-pyrimidin-2-yloxyphenyl)BLAHone

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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) 2.29 5.41 -17.27 1 7 0 81 371.4 3 ↓
Mid Mid (pH 6-8) 2.29 5.85 -42.41 2 7 1 83 372.408 3 ↓

Analogs

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Popular Name: (8S)-2-morpholino-8-(2,4,5-trifluorophenyl)-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-one (8S)-2-morpholino-8-(2,4,5-trifl…

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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) 2.34 5.84 -10.32 1 5 0 54 383.395 2 ↓
Lo Low (pH 4.5-6) 2.34 6.23 -40.73 2 5 1 56 384.403 2 ↓

Analogs

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Popular Name: (8R)-2-morpholino-8-(2,4,5-trifluorophenyl)-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-one (8R)-2-morpholino-8-(2,4,5-trifl…

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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) 2.34 5.84 -10.27 1 5 0 54 383.395 2 ↓
Lo Low (pH 4.5-6) 2.34 6.23 -40.75 2 5 1 56 384.403 2 ↓

Analogs

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Popular Name: 3-[[(8S)-6-oxo-2-pyrrolidin-1-yl-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-8-yl]methyl]-1,3-benzoxazol 3-[[(8S)-6-oxo-2-pyrrolidin-1-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) 1.89 7.54 -18.71 1 7 0 80 384.461 3 ↓
Lo Low (pH 4.5-6) 1.89 7.95 -45.53 2 7 1 82 385.469 3 ↓

Analogs

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Popular Name: 3-[[(8R)-6-oxo-2-pyrrolidin-1-yl-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-8-yl]methyl]-1,3-benzoxazol 3-[[(8R)-6-oxo-2-pyrrolidin-1-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) 1.89 7.62 -16.29 1 7 0 80 384.461 3 ↓
Lo Low (pH 4.5-6) 1.89 8.03 -44.43 2 7 1 82 385.469 3 ↓

Analogs

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Popular Name: (8S)-2-amino-8-(2-methoxy-3-pyridyl)-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-one (8S)-2-amino-8-(2-methoxy-3-pyri…

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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) 0.64 0.19 -12.39 3 6 0 90 290.348 2 ↓
Lo Low (pH 4.5-6) 0.64 0.61 -42.24 4 6 1 91 291.356 2 ↓

Analogs

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Popular Name: (8R)-2-amino-8-(2-methoxy-3-pyridyl)-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-one (8R)-2-amino-8-(2-methoxy-3-pyri…

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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) 0.64 0.19 -12.38 3 6 0 90 290.348 2 ↓
Lo Low (pH 4.5-6) 0.64 0.61 -42.23 4 6 1 91 291.356 2 ↓

Analogs

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Popular Name: (8S)-2-amino-8-(4-methoxy-2,5-dimethyl-phenyl)-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-one (8S)-2-amino-8-(4-methoxy-2,5-di…

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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) 2.34 3.94 -10.14 3 5 0 77 317.414 2 ↓
Lo Low (pH 4.5-6) 2.34 4.36 -39.64 4 5 1 78 318.422 2 ↓

Analogs

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Popular Name: (8R)-2-amino-8-(4-methoxy-2,5-dimethyl-phenyl)-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-one (8R)-2-amino-8-(4-methoxy-2,5-di…

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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) 2.34 3.97 -9.96 3 5 0 77 317.414 2 ↓
Lo Low (pH 4.5-6) 2.34 4.39 -39.59 4 5 1 78 318.422 2 ↓

Analogs

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Popular Name: (3-ethylisoxazol-5-yl)-methyl-BLAHone (3-ethylisoxazol-5-yl)-methyl-BL…

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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 6.82 -36.81 2 6 1 74 311.365 2 ↓
Mid Mid (pH 6-8) 2.27 6.38 -14.25 1 6 0 72 310.357 2 ↓

Analogs

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Popular Name: (3-ethylisoxazol-5-yl)-methyl-BLAHone (3-ethylisoxazol-5-yl)-methyl-BL…

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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 7.07 -43.88 2 6 1 74 311.365 2 ↓
Mid Mid (pH 6-8) 2.27 6.63 -20.39 1 6 0 72 310.357 2 ↓

Analogs

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Popular Name: (5-chloro-2,3-dimethoxy-phenyl)BLAHone (5-chloro-2,3-dimethoxy-phenyl)B…

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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 6.79 -12.78 1 6 0 65 371.824 3 ↓
Mid Mid (pH 6-8) 2.81 7.23 -39.15 2 6 1 66 372.832 3 ↓

Analogs

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Popular Name: (5-chloro-2,3-dimethoxy-phenyl)BLAHone (5-chloro-2,3-dimethoxy-phenyl)B…

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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 6.93 -11.81 1 6 0 65 371.824 3 ↓
Mid Mid (pH 6-8) 2.81 7.37 -36.45 2 6 1 66 372.832 3 ↓

Analogs

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Popular Name: (8S)-8-(4-allyloxy-3-chloro-5-methoxy-phenyl)-2-amino-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-one (8S)-8-(4-allyloxy-3-chloro-5-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) 2.62 4.74 -11.73 3 6 0 86 379.869 5 ↓
Lo Low (pH 4.5-6) 2.62 5.17 -42.79 4 6 1 88 380.877 5 ↓

Analogs

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Popular Name: (8R)-8-(4-allyloxy-3-chloro-5-methoxy-phenyl)-2-amino-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-one (8R)-8-(4-allyloxy-3-chloro-5-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) 2.62 4.74 -11.75 3 6 0 86 379.869 5 ↓
Lo Low (pH 4.5-6) 2.62 5.17 -43.59 4 6 1 88 380.877 5 ↓

Analogs

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Popular Name: ethyl(methyl)BLAHone ethyl(methyl)BLAHone

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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) 2.04 5.94 -33.42 2 4 1 48 244.318 1 ↓
Mid Mid (pH 6-8) 2.04 5.49 -11.25 1 4 0 46 243.31 1 ↓

Analogs

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Popular Name: ethyl(methyl)BLAHone ethyl(methyl)BLAHone

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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) 2.04 5.94 -33.41 2 4 1 48 244.318 1 ↓
Mid Mid (pH 6-8) 2.04 5.49 -11.24 1 4 0 46 243.31 1 ↓

Analogs

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Popular Name: (4-imidazol-1-ylphenyl)BLAHone (4-imidazol-1-ylphenyl)BLAHone

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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) 1.42 8.77 -15.75 1 6 0 64 349.419 2 ↓
Lo Low (pH 4.5-6) 1.42 9.28 -45.68 2 6 1 65 350.427 2 ↓

Analogs

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Popular Name: (4-imidazol-1-ylphenyl)BLAHone (4-imidazol-1-ylphenyl)BLAHone

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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) 1.42 8.79 -15.74 1 6 0 64 349.419 2 ↓
Lo Low (pH 4.5-6) 1.42 9.3 -45.7 2 6 1 65 350.427 2 ↓

Analogs

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Popular Name: (8S)-2-amino-8-(3-methylbenzothiophen-2-yl)-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-one (8S)-2-amino-8-(3-methylbenzothi…

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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) 3.11 5.53 -10.35 3 4 0 68 329.45 1 ↓
Lo Low (pH 4.5-6) 3.11 5.95 -38.24 4 4 1 69 330.458 1 ↓

Analogs

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Popular Name: (8R)-2-amino-8-(3-methylbenzothiophen-2-yl)-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-one (8R)-2-amino-8-(3-methylbenzothi…

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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) 3.11 5.53 -10.36 3 4 0 68 329.45 1 ↓
Lo Low (pH 4.5-6) 3.11 5.95 -38.18 4 4 1 69 330.458 1 ↓

Analogs

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Popular Name: (4-methoxy-2,5-dimethyl-phenyl)BLAHone (4-methoxy-2,5-dimethyl-phenyl)B…

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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) 3.17 7.61 -11.65 1 5 0 56 335.407 2 ↓
Mid Mid (pH 6-8) 3.17 8.05 -36.31 2 5 1 57 336.415 2 ↓

Analogs

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Popular Name: (4-methoxy-2,5-dimethyl-phenyl)BLAHone (4-methoxy-2,5-dimethyl-phenyl)B…

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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) 3.17 7.6 -11.63 1 5 0 56 335.407 2 ↓
Mid Mid (pH 6-8) 3.17 8.04 -36.43 2 5 1 57 336.415 2 ↓

Analogs

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Popular Name: (3-allyl-4-allyloxy-phenyl)BLAHone (3-allyl-4-allyloxy-phenyl)BLAHone

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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) 3.54 9.26 -11.63 1 5 0 56 379.485 6 ↓

Analogs

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Popular Name: (3-allyl-4-allyloxy-phenyl)BLAHone (3-allyl-4-allyloxy-phenyl)BLAHone

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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) 3.54 9.26 -11.62 1 5 0 56 379.485 6 ↓

Analogs

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Popular Name: (8S)-8-(4-allyloxy-3-methoxy-phenyl)-2-(dimethylamino)-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-one (8S)-8-(4-allyloxy-3-methoxy-phe…

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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 6.76 -12.67 1 6 0 64 373.478 6 ↓
Lo Low (pH 4.5-6) 2.44 7.16 -39.95 2 6 1 65 374.486 6 ↓

Parameters Provided:

ring.id = 88288
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 = 88288 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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