UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[[4-[[3-methoxypropyl(methyl)amino]methyl]thiazol-2-yl]methyl]cyclopropanamine N-[[4-[[3-methoxypropyl(methyl)a…

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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) 0.82 5.8 -90.54 3 4 2 43 271.43 9 ↓
Hi High (pH 8-9.5) 0.82 2.16 -4.99 1 4 0 37 269.414 9 ↓
Mid Mid (pH 6-8) 0.82 3.45 -36.9 2 4 1 42 270.422 9 ↓

Analogs

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Popular Name: N-[[4-[[(1R)-1,3-dimethylbutoxy]methyl]thiazol-2-yl]methyl]cyclopropanamine N-[[4-[[(1R)-1,3-dimethylbutoxy]…

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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) 2.73 6.79 -35.96 2 3 1 39 269.434 8 ↓
Hi High (pH 8-9.5) 2.73 5.51 -3.09 1 3 0 34 268.426 8 ↓

Analogs

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Popular Name: N-[[4-[[(1S)-1,3-dimethylbutoxy]methyl]thiazol-2-yl]methyl]cyclopropanamine N-[[4-[[(1S)-1,3-dimethylbutoxy]…

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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) 2.73 6.8 -35.89 2 3 1 39 269.434 8 ↓
Hi High (pH 8-9.5) 2.73 5.49 -3.14 1 3 0 34 268.426 8 ↓

Analogs

42778215
42778215
42778223
42778223
42778231
42778231
2354615
2354615

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Popular Name: N-[[4-(chloromethyl)thiazol-2-yl]methyl]-N-ethyl-cyclopropanamine N-[[4-(chloromethyl)thiazol-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) 1.96 6.7 -32.65 1 2 1 17 231.772 5 ↓
Mid Mid (pH 6-8) 1.96 4.78 -5.01 0 2 0 16 230.764 5 ↓

Analogs

42778215
42778215
42778231
42778231
2354615
2354615

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Popular Name: N-[[4-(chloromethyl)thiazol-2-yl]methyl]-N-methyl-cyclopropanamine N-[[4-(chloromethyl)thiazol-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) 1.58 6.38 -33.56 1 2 1 17 217.745 4 ↓
Mid Mid (pH 6-8) 1.58 4.05 -4.4 0 2 0 16 216.737 4 ↓

Analogs

42778215
42778215
42778231
42778231
2354615
2354615

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Popular Name: N-[[4-(chloromethyl)thiazol-2-yl]methyl]-N-propyl-cyclopropanamine N-[[4-(chloromethyl)thiazol-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) 2.46 7.62 -33.74 1 2 1 17 245.799 6 ↓
Mid Mid (pH 6-8) 2.46 5.4 -4.21 0 2 0 16 244.791 6 ↓

Analogs

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Popular Name: N-[[4-[[butyl-[(1S)-1-methylpropyl]amino]methyl]thiazol-2-yl]methyl]cyclopropanamine N-[[4-[[butyl-[(1S)-1-methylprop…

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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) 3.21 9.21 -85.67 3 3 2 34 297.512 10 ↓
Hi High (pH 8-9.5) 3.21 7.91 -31.03 2 3 1 29 296.504 10 ↓
Hi High (pH 8-9.5) 3.21 6.3 -2.42 1 3 0 28 295.496 10 ↓

Analogs

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Popular Name: N-[[4-[[butyl-[(1R)-1-methylpropyl]amino]methyl]thiazol-2-yl]methyl]cyclopropanamine N-[[4-[[butyl-[(1R)-1-methylprop…

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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) 3.21 9.09 -85.27 3 3 2 34 297.512 10 ↓
Hi High (pH 8-9.5) 3.21 7.86 -35.73 2 3 1 33 296.504 10 ↓
Hi High (pH 8-9.5) 3.21 7.81 -32.09 2 3 1 29 296.504 10 ↓

Analogs

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Popular Name: N-[[4-[(diallylamino)methyl]thiazol-2-yl]methyl]cyclopropanamine N-[[4-[(diallylamino)methyl]thia…

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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) 1.86 5.36 -34.59 2 3 1 33 264.418 9 ↓
Hi High (pH 8-9.5) 1.86 3.68 -3.65 1 3 0 28 263.41 9 ↓
Mid Mid (pH 6-8) 1.86 7.07 -85.44 3 3 2 34 265.426 9 ↓

Analogs

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Popular Name: N-[[4-(diethylaminomethyl)thiazol-2-yl]methyl]cyclopropanamine N-[[4-(diethylaminomethyl)thiazo…

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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) 1.32 6.68 -84.93 3 3 2 34 241.404 7 ↓
Hi High (pH 8-9.5) 1.32 4.23 -34.76 2 3 1 33 240.396 7 ↓
Hi High (pH 8-9.5) 1.32 3.22 -3.36 1 3 0 28 239.388 7 ↓

Analogs

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Popular Name: N-[[4-[(dipropylamino)methyl]thiazol-2-yl]methyl]cyclopropanamine N-[[4-[(dipropylamino)methyl]thi…

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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) 2.32 8.19 -86.88 3 3 2 34 269.458 9 ↓
Hi High (pH 8-9.5) 2.32 4.72 -3.15 1 3 0 28 267.442 9 ↓
Hi High (pH 8-9.5) 2.32 5.75 -34.81 2 3 1 33 268.45 9 ↓

Analogs

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Popular Name: N-[[4-[[butyl(methyl)amino]methyl]thiazol-2-yl]methyl]cyclopropanamine N-[[4-[[butyl(methyl)amino]methy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.00 7.51 -88.33 3 3 2 34 255.431 8 ↓
Hi High (pH 8-9.5) 2.00 5.16 -35.51 2 3 1 33 254.423 8 ↓
Hi High (pH 8-9.5) 2.00 6.22 -33.61 2 3 1 29 254.423 8 ↓

Analogs

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Popular Name: N-[[4-[[butyl(ethyl)amino]methyl]thiazol-2-yl]methyl]cyclopropanamine N-[[4-[[butyl(ethyl)amino]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) 2.38 8.21 -86.79 3 3 2 34 269.458 9 ↓
Hi High (pH 8-9.5) 2.38 6.06 -35.55 2 3 1 33 268.45 9 ↓
Hi High (pH 8-9.5) 2.38 6.91 -31.48 2 3 1 29 268.45 9 ↓

Analogs

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Popular Name: N-[[4-[[isopropyl(methyl)amino]methyl]thiazol-2-yl]methyl]cyclopropanamine N-[[4-[[isopropyl(methyl)amino]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) 1.24 6.2 -84.77 3 3 2 34 241.404 6 ↓
Hi High (pH 8-9.5) 1.24 3.92 -34.93 2 3 1 33 240.396 6 ↓
Hi High (pH 8-9.5) 1.24 2.46 -3.79 1 3 0 28 239.388 6 ↓

Analogs

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Popular Name: N-[[4-(dimethylaminomethyl)thiazol-2-yl]methyl]cyclopropanamine N-[[4-(dimethylaminomethyl)thiaz…

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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 5.02 -86.05 3 3 2 34 213.35 5 ↓
Hi High (pH 8-9.5) 0.57 2.53 -35.26 2 3 1 33 212.342 5 ↓
Hi High (pH 8-9.5) 0.57 1.24 -4.15 1 3 0 28 211.334 5 ↓

Analogs

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Popular Name: N-[[4-[[ethyl(2-methylallyl)amino]methyl]thiazol-2-yl]methyl]cyclopropanamine N-[[4-[[ethyl(2-methylallyl)amin…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.13 7.73 -85.37 3 3 2 34 267.442 8 ↓
Hi High (pH 8-9.5) 2.13 4.41 -3.14 1 3 0 28 265.426 8 ↓
Mid Mid (pH 6-8) 2.13 5.71 -35.86 2 3 1 33 266.434 8 ↓

Analogs

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Popular Name: N-[[4-[(dibutylamino)methyl]thiazol-2-yl]methyl]cyclopropanamine N-[[4-[(dibutylamino)methyl]thia…

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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) 3.44 9.75 -89 3 3 2 34 297.512 11 ↓
Hi High (pH 8-9.5) 3.44 7.59 -35.53 2 3 1 33 296.504 11 ↓
Hi High (pH 8-9.5) 3.44 8.46 -32.61 2 3 1 29 296.504 11 ↓

Analogs

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Popular Name: N-[[4-[[methyl-[(1R)-1-methylpropyl]amino]methyl]thiazol-2-yl]methyl]cyclopropanamine N-[[4-[[methyl-[(1R)-1-methylpro…

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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) 1.78 6.78 -84.99 3 3 2 34 255.431 7 ↓
Hi High (pH 8-9.5) 1.78 5.48 -30.61 2 3 1 29 254.423 7 ↓
Hi High (pH 8-9.5) 1.78 4.92 -34.63 2 3 1 33 254.423 7 ↓

Analogs

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Popular Name: N-[[4-[[methyl-[(1S)-1-methylpropyl]amino]methyl]thiazol-2-yl]methyl]cyclopropanamine N-[[4-[[methyl-[(1S)-1-methylpro…

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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) 1.78 6.81 -85.04 3 3 2 34 255.431 7 ↓
Hi High (pH 8-9.5) 1.78 5.51 -30.61 2 3 1 29 254.423 7 ↓
Hi High (pH 8-9.5) 1.78 3.54 -3.55 1 3 0 28 253.415 7 ↓

Analogs

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Popular Name: N-[[4-[[methyl(propyl)amino]methyl]thiazol-2-yl]methyl]cyclopropanamine N-[[4-[[methyl(propyl)amino]meth…

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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) 1.45 6.72 -87.37 3 3 2 34 241.404 7 ↓
Hi High (pH 8-9.5) 1.45 5.43 -32.89 2 3 1 29 240.396 7 ↓
Hi High (pH 8-9.5) 1.45 4.38 -35.54 2 3 1 33 240.396 7 ↓

Analogs

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Popular Name: N-[[4-[[ethyl(methyl)amino]methyl]thiazol-2-yl]methyl]cyclopropanamine N-[[4-[[ethyl(methyl)amino]methy…

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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) 0.94 5.98 -86.21 3 3 2 34 227.377 6 ↓
Hi High (pH 8-9.5) 0.94 3.63 -35.59 2 3 1 33 226.369 6 ↓
Hi High (pH 8-9.5) 0.94 2.33 -3.5 1 3 0 28 225.361 6 ↓

Analogs

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Popular Name: N-[[4-[[ethyl(isopropyl)amino]methyl]thiazol-2-yl]methyl]cyclopropanamine N-[[4-[[ethyl(isopropyl)amino]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) 1.62 7.39 -84.18 3 3 2 34 255.431 7 ↓
Hi High (pH 8-9.5) 1.62 3.26 -3.6 1 3 0 28 253.415 7 ↓
Hi High (pH 8-9.5) 1.62 4.56 -34.71 2 3 1 33 254.423 7 ↓

Analogs

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Popular Name: N-[[4-[[ethyl(propyl)amino]methyl]thiazol-2-yl]methyl]cyclopropanamine N-[[4-[[ethyl(propyl)amino]methy…

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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) 1.82 7.43 -85.62 3 3 2 34 255.431 8 ↓
Hi High (pH 8-9.5) 1.82 6.14 -31.03 2 3 1 29 254.423 8 ↓
Hi High (pH 8-9.5) 1.82 5.28 -35.48 2 3 1 33 254.423 8 ↓

Analogs

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Popular Name: N-[[4-[[ethyl(isobutyl)amino]methyl]thiazol-2-yl]methyl]cyclopropanamine N-[[4-[[ethyl(isobutyl)amino]met…

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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) 2.06 8.13 -86.26 3 3 2 34 269.458 8 ↓
Hi High (pH 8-9.5) 2.06 6.38 -35.4 2 3 1 33 268.45 8 ↓
Hi High (pH 8-9.5) 2.06 6.55 -31.34 2 3 1 29 268.45 8 ↓

Analogs

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Popular Name: N-[[4-[[isopropyl(propyl)amino]methyl]thiazol-2-yl]methyl]cyclopropanamine N-[[4-[[isopropyl(propyl)amino]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) 2.12 8.15 -85.12 3 3 2 34 269.458 8 ↓
Hi High (pH 8-9.5) 2.12 6.86 -30.67 2 3 1 29 268.45 8 ↓
Hi High (pH 8-9.5) 2.12 5.37 -34.5 2 3 1 33 268.45 8 ↓

Analogs

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Popular Name: N-[[4-[[ethyl-[(1R)-1-methylpropyl]amino]methyl]thiazol-2-yl]methyl]cyclopropanamine N-[[4-[[ethyl-[(1R)-1-methylprop…

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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 7.44 -83.82 3 3 2 34 269.458 8 ↓
Hi High (pH 8-9.5) 2.15 6.14 -29.29 2 3 1 29 268.45 8 ↓
Hi High (pH 8-9.5) 2.15 5.76 -34.43 2 3 1 33 268.45 8 ↓

Analogs

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Popular Name: N-[[4-[[ethyl-[(1S)-1-methylpropyl]amino]methyl]thiazol-2-yl]methyl]cyclopropanamine N-[[4-[[ethyl-[(1S)-1-methylprop…

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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 7.75 -83.82 3 3 2 34 269.458 8 ↓
Hi High (pH 8-9.5) 2.15 6.45 -29.43 2 3 1 29 268.45 8 ↓
Hi High (pH 8-9.5) 2.15 6 -35.16 2 3 1 33 268.45 8 ↓

Analogs

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Popular Name: N-[[4-[[isobutyl(methyl)amino]methyl]thiazol-2-yl]methyl]cyclopropanamine N-[[4-[[isobutyl(methyl)amino]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) 1.69 7.43 -87.67 3 3 2 34 255.431 7 ↓
Hi High (pH 8-9.5) 1.69 5.36 -35.32 2 3 1 33 254.423 7 ↓
Hi High (pH 8-9.5) 1.69 6.13 -32.47 2 3 1 29 254.423 7 ↓

Analogs

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Popular Name: N-[[4-[[methyl-[(2R)-2-methylbutyl]amino]methyl]thiazol-2-yl]methyl]cyclopropanamine N-[[4-[[methyl-[(2R)-2-methylbut…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.19 8.1 -88.47 3 3 2 34 269.458 8 ↓
Hi High (pH 8-9.5) 2.19 6.02 -35.28 2 3 1 33 268.45 8 ↓
Hi High (pH 8-9.5) 2.19 6.8 -33.14 2 3 1 29 268.45 8 ↓

Analogs

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Popular Name: N-[[4-[[methyl-[(2S)-2-methylbutyl]amino]methyl]thiazol-2-yl]methyl]cyclopropanamine N-[[4-[[methyl-[(2S)-2-methylbut…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.19 8.09 -88.77 3 3 2 34 269.458 8 ↓
Hi High (pH 8-9.5) 2.19 6.09 -35.13 2 3 1 33 268.45 8 ↓
Hi High (pH 8-9.5) 2.19 4.8 -3.06 1 3 0 28 267.442 8 ↓

Analogs

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Popular Name: N-[[4-[[methyl(pentyl)amino]methyl]thiazol-2-yl]methyl]cyclopropanamine N-[[4-[[methyl(pentyl)amino]meth…

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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) 2.51 8.28 -88.86 3 3 2 34 269.458 9 ↓
Hi High (pH 8-9.5) 2.51 4.65 -3.29 1 3 0 28 267.442 9 ↓
Hi High (pH 8-9.5) 2.51 5.94 -35.5 2 3 1 33 268.45 9 ↓

Analogs

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Popular Name: N-[[4-[[1-ethylpropyl(methyl)amino]methyl]thiazol-2-yl]methyl]cyclopropanamine N-[[4-[[1-ethylpropyl(methyl)ami…

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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) 2.31 7.29 -85.39 3 3 2 34 269.458 8 ↓

Analogs

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Popular Name: N-[[4-[[[(1R)-1,2-dimethylpropyl]-methyl-amino]methyl]thiazol-2-yl]methyl]cyclopropanamine N-[[4-[[[(1R)-1,2-dimethylpropyl…

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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) 2.02 7.38 -85.94 3 3 2 34 269.458 7 ↓

Analogs

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Popular Name: N-[[4-[[[(1S)-1,2-dimethylpropyl]-methyl-amino]methyl]thiazol-2-yl]methyl]cyclopropanamine N-[[4-[[[(1S)-1,2-dimethylpropyl…

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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) 2.02 7.4 -85.71 3 3 2 34 269.458 7 ↓

Analogs

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Popular Name: N-[[4-[[methyl-[(1R)-1-methylbutyl]amino]methyl]thiazol-2-yl]methyl]cyclopropanamine N-[[4-[[methyl-[(1R)-1-methylbut…

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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 7.55 -85.95 3 3 2 34 269.458 8 ↓

Analogs

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Popular Name: N-[[4-[[methyl-[(1S)-1-methylbutyl]amino]methyl]thiazol-2-yl]methyl]cyclopropanamine N-[[4-[[methyl-[(1S)-1-methylbut…

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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 7.58 -86.2 3 3 2 34 269.458 8 ↓

Analogs

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Popular Name: N-[[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]thiazol-2-yl]methyl]cyclopropanamine N-[[4-[[methyl(2,2,2-trifluoroet…

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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) 1.49 4.15 -37.7 2 3 1 33 280.339 7 ↓

Analogs

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Popular Name: N-[[4-[(diisobutylamino)methyl]thiazol-2-yl]methyl]cyclopropanamine N-[[4-[(diisobutylamino)methyl]t…

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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 9.19 -84.86 3 3 2 34 297.512 9 ↓

Analogs

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Popular Name: N-[[4-[[isopropyl(2,2,2-trifluoroethyl)amino]methyl]thiazol-2-yl]methyl]cyclopropanamine N-[[4-[[isopropyl(2,2,2-trifluor…

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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 5.76 -38.01 2 3 1 33 308.393 8 ↓

Analogs

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Popular Name: N-[[4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]thiazol-2-yl]methyl]cyclopropanamine N-[[4-[[ethyl(2,2,2-trifluoroeth…

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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) 1.87 5.03 -37.99 2 3 1 33 294.366 8 ↓
Hi High (pH 8-9.5) 1.87 3.73 -3.78 1 3 0 28 293.358 8 ↓

Analogs

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Popular Name: N-[[2-[(cyclopropylamino)methyl]thiazol-4-yl]methyl]-N-isobutyl-N',N'-dimethyl-ethane-1,2-diamine N-[[2-[(cyclopropylamino)methyl]…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.72 7.41 -80.93 3 4 2 37 312.527 10 ↓
Hi High (pH 8-9.5) 1.72 3.65 -3.34 1 4 0 31 310.511 10 ↓
Hi High (pH 8-9.5) 1.72 8.09 -101.79 3 4 2 34 312.527 10 ↓

Analogs

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Popular Name: N-[[4-[[propyl(2,2,2-trifluoroethyl)amino]methyl]thiazol-2-yl]methyl]cyclopropanamine N-[[4-[[propyl(2,2,2-trifluoroet…

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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) 2.37 5.71 -38.12 2 3 1 33 308.393 9 ↓
Hi High (pH 8-9.5) 2.37 4.41 -3.69 1 3 0 28 307.385 9 ↓

Analogs

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Popular Name: N-[[4-[[methyl-[(1S)-1,2,2-trimethylpropyl]amino]methyl]thiazol-2-yl]methyl]cyclopropanamine N-[[4-[[methyl-[(1S)-1,2,2-trime…

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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) 2.60 7.62 -85.92 3 3 2 34 283.485 7 ↓
Hi High (pH 8-9.5) 2.60 5.97 -34.48 2 3 1 33 282.477 7 ↓
Hi High (pH 8-9.5) 2.60 4.67 -3.32 1 3 0 28 281.469 7 ↓

Analogs

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Popular Name: N-[[4-[[methyl-[(1R)-1,2,2-trimethylpropyl]amino]methyl]thiazol-2-yl]methyl]cyclopropanamine N-[[4-[[methyl-[(1R)-1,2,2-trime…

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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) 2.60 7.27 -86.11 3 3 2 34 283.485 7 ↓
Hi High (pH 8-9.5) 2.60 6.2 -34.94 2 3 1 33 282.477 7 ↓
Hi High (pH 8-9.5) 2.60 5.97 -29.85 2 3 1 29 282.477 7 ↓

Analogs

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Popular Name: N-[[4-[[ethyl-[(1S)-2-methoxy-1-methyl-ethyl]amino]methyl]thiazol-2-yl]methyl]cyclopropanamine N-[[4-[[ethyl-[(1S)-2-methoxy-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) 1.26 5.99 -84.84 3 4 2 43 285.457 9 ↓
Hi High (pH 8-9.5) 1.26 4.69 -27.99 2 4 1 39 284.449 9 ↓

Analogs

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Popular Name: N-[[4-[[ethyl-[(1R)-2-methoxy-1-methyl-ethyl]amino]methyl]thiazol-2-yl]methyl]cyclopropanamine N-[[4-[[ethyl-[(1R)-2-methoxy-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) 1.26 5.79 -82.96 3 4 2 43 285.457 9 ↓
Hi High (pH 8-9.5) 1.26 4.49 -29.87 2 4 1 39 284.449 9 ↓

Analogs

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Popular Name: N-[[4-[[isobutyl(2-methoxyethyl)amino]methyl]thiazol-2-yl]methyl]cyclopropanamine N-[[4-[[isobutyl(2-methoxyethyl)…

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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) 1.67 7.27 -85.34 3 4 2 43 299.484 10 ↓
Hi High (pH 8-9.5) 1.67 5.97 -30.64 2 4 1 39 298.476 10 ↓

Analogs

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Popular Name: N-[[4-[[[(1S)-2-methoxy-1-methyl-ethyl]-methyl-amino]methyl]thiazol-2-yl]methyl]cyclopropanamine N-[[4-[[[(1S)-2-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) 0.88 5.48 -84.56 3 4 2 43 271.43 8 ↓
Hi High (pH 8-9.5) 0.88 4.18 -32.24 2 4 1 39 270.422 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[[[(1R)-2-methoxy-1-methyl-ethyl]-methyl-amino]methyl]thiazol-2-yl]methyl]cyclopropanamine N-[[4-[[[(1R)-2-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) 0.88 5.77 -85.2 3 4 2 43 271.43 8 ↓
Hi High (pH 8-9.5) 0.88 4.47 -29.99 2 4 1 39 270.422 8 ↓

Analogs

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Popular Name: N-[[4-[[ethyl(2-ethylbutyl)amino]methyl]thiazol-2-yl]methyl]cyclopropanamine N-[[4-[[ethyl(2-ethylbutyl)amino…

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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) 3.07 9.27 -87.93 3 3 2 34 297.512 10 ↓
Hi High (pH 8-9.5) 3.07 6.8 -34.79 2 3 1 33 296.504 10 ↓
Hi High (pH 8-9.5) 3.07 8.07 -31.15 2 3 1 29 296.504 10 ↓

Parameters Provided:

ring.id = 16750
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 = 16750 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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