UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-ethyl-5-(4-methoxy-1-piperidyl)-1,2,4-triazole-3-thiol 4-ethyl-5-(4-methoxy-1-piperidyl…

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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) -0.11 7.47 -12.03 1 5 0 46 242.348 3 ↓
Mid Mid (pH 6-8) 0.61 7.6 -46.38 0 5 -1 43 241.34 3 ↓

Analogs

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Popular Name: 5-(4-methoxy-1-piperidyl)-4-methyl-1,2,4-triazole-3-thiol 5-(4-methoxy-1-piperidyl)-4-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) -0.49 6.84 -12.26 1 5 0 46 228.321 2 ↓
Mid Mid (pH 6-8) 0.24 6.73 -45.5 0 5 -1 43 227.313 2 ↓

Analogs

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Popular Name: 4-isopropyl-5-(4-methoxy-1-piperidyl)-1,2,4-triazole-3-thiol 4-isopropyl-5-(4-methoxy-1-piper…

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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) 0.25 7.64 -10.89 1 5 0 46 256.375 3 ↓
Mid Mid (pH 6-8) 0.98 7.95 -45.05 0 5 -1 43 255.367 3 ↓

Analogs

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Popular Name: 5-[4-(dimethylamino)-1-piperidyl]-4-ethyl-1,2,4-triazole-3-thiol 5-[4-(dimethylamino)-1-piperidyl…

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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) 0.66 9.48 -51.46 2 5 1 41 256.399 3 ↓
Mid Mid (pH 6-8) 1.39 9.61 -69.13 1 5 0 38 255.391 3 ↓

Analogs

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Popular Name: 5-[4-(dimethylamino)-1-piperidyl]-4-propyl-1,2,4-triazole-3-thiol 5-[4-(dimethylamino)-1-piperidyl…

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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) 1.17 10.23 -51.63 2 5 1 41 270.426 4 ↓
Hi High (pH 8-9.5) 1.89 8.02 -41.42 1 5 0 38 269.418 4 ↓
Mid Mid (pH 6-8) 1.89 10.35 -69.66 1 5 0 38 269.418 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[4-(dimethylamino)-1-piperidyl]-4-methyl-1,2,4-triazole-3-thiol 5-[4-(dimethylamino)-1-piperidyl…

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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 8.84 -51.81 2 5 1 41 242.372 2 ↓
Mid Mid (pH 6-8) 1.02 8.73 -68.12 1 5 0 38 241.364 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[4-(dimethylamino)-1-piperidyl]-4-isopropyl-1,2,4-triazole-3-thiol 5-[4-(dimethylamino)-1-piperidyl…

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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) 1.03 9.65 -50.12 2 5 1 41 270.426 3 ↓
Mid Mid (pH 6-8) 1.76 9.96 -67.24 1 5 0 38 269.418 3 ↓

Analogs

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Popular Name: 4-ethyl-5-[(3R)-3-ethyl-1-piperidyl]-1,2,4-triazole-3-thiol 4-ethyl-5-[(3R)-3-ethyl-1-piperi…

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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) 1.90 9.71 -9.86 1 4 0 37 240.376 3 ↓
Mid Mid (pH 6-8) 2.62 9.84 -45.22 0 4 -1 34 239.368 3 ↓

Analogs

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Popular Name: 4-ethyl-5-[(3S)-3-ethyl-1-piperidyl]-1,2,4-triazole-3-thiol 4-ethyl-5-[(3S)-3-ethyl-1-piperi…

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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) 1.90 9.71 -10.05 1 4 0 37 240.376 3 ↓
Mid Mid (pH 6-8) 2.62 9.84 -45.26 0 4 -1 34 239.368 3 ↓

Analogs

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Popular Name: 5-[(3S)-3-ethyl-1-piperidyl]-4-propyl-1,2,4-triazole-3-thiol 5-[(3S)-3-ethyl-1-piperidyl]-4-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) 2.40 10.46 -9.64 1 4 0 37 254.403 4 ↓
Hi High (pH 8-9.5) 3.13 10.69 -41.37 1 4 0 35 254.403 4 ↓
Hi High (pH 8-9.5) 3.13 10.58 -45.62 0 4 -1 34 253.395 4 ↓

Analogs

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Popular Name: 5-[(3R)-3-ethyl-1-piperidyl]-4-propyl-1,2,4-triazole-3-thiol 5-[(3R)-3-ethyl-1-piperidyl]-4-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) 2.40 10.49 -9.77 1 4 0 37 254.403 4 ↓
Hi High (pH 8-9.5) 3.13 10.69 -41.4 1 4 0 35 254.403 4 ↓
Hi High (pH 8-9.5) 3.13 10.61 -45.7 0 4 -1 34 253.395 4 ↓

Analogs

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Popular Name: 5-[(3R)-3-ethyl-1-piperidyl]-4-methyl-1,2,4-triazole-3-thiol 5-[(3R)-3-ethyl-1-piperidyl]-4-m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.52 8.85 -10.18 1 4 0 37 226.349 2 ↓
Mid Mid (pH 6-8) 2.25 8.97 -44.45 0 4 -1 34 225.341 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3S)-3-ethyl-1-piperidyl]-4-methyl-1,2,4-triazole-3-thiol 5-[(3S)-3-ethyl-1-piperidyl]-4-m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.52 8.85 -10.04 1 4 0 37 226.349 2 ↓
Mid Mid (pH 6-8) 2.25 8.97 -44.45 0 4 -1 34 225.341 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3R)-3-ethyl-1-piperidyl]-4-isopropyl-1,2,4-triazole-3-thiol 5-[(3R)-3-ethyl-1-piperidyl]-4-i…

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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 9.88 -8.9 1 4 0 37 254.403 3 ↓
Mid Mid (pH 6-8) 2.99 10.19 -44.03 0 4 -1 34 253.395 3 ↓
Mid Mid (pH 6-8) 2.99 10.23 -39.44 1 4 0 35 254.403 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3S)-3-ethyl-1-piperidyl]-4-isopropyl-1,2,4-triazole-3-thiol 5-[(3S)-3-ethyl-1-piperidyl]-4-i…

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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 9.88 -8.79 1 4 0 37 254.403 3 ↓
Mid Mid (pH 6-8) 2.99 10.19 -44.02 0 4 -1 34 253.395 3 ↓
Mid Mid (pH 6-8) 2.99 10.23 -39.45 1 4 0 35 254.403 3 ↓

Analogs

42447233
42447233

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Popular Name: 4-ethyl-5-(4-ethyl-4-methyl-1-piperidyl)-1,2,4-triazole-3-thiol 4-ethyl-5-(4-ethyl-4-methyl-1-pi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.14 9.84 -9.78 1 4 0 37 254.403 3 ↓
Mid Mid (pH 6-8) 2.87 9.97 -44.86 0 4 -1 34 253.395 3 ↓

Analogs

42447231
42447231

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Popular Name: 5-(4-ethyl-4-methyl-1-piperidyl)-4-methyl-1,2,4-triazole-3-thiol 5-(4-ethyl-4-methyl-1-piperidyl)…

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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) 1.76 8.98 -9.95 1 4 0 37 240.376 2 ↓
Mid Mid (pH 6-8) 2.49 9.1 -44.03 0 4 -1 34 239.368 2 ↓

Analogs

42447237
42447237

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Popular Name: 5-(4-ethyl-4-methyl-1-piperidyl)-4-isopropyl-1,2,4-triazole-3-thiol 5-(4-ethyl-4-methyl-1-piperidyl)…

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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) 2.50 10.01 -8.68 1 4 0 37 268.43 3 ↓
Mid Mid (pH 6-8) 3.23 10.32 -43.64 0 4 -1 34 267.422 3 ↓

Analogs

42447233
42447233

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Popular Name: 5-(4,4-diethyl-1-piperidyl)-4-ethyl-1,2,4-triazole-3-thiol 5-(4,4-diethyl-1-piperidyl)-4-et…

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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) 2.48 10.31 -9.67 1 4 0 37 268.43 4 ↓
Mid Mid (pH 6-8) 3.20 10.47 -44.6 0 4 -1 34 267.422 4 ↓

Analogs

42447231
42447231

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Popular Name: 5-(4,4-diethyl-1-piperidyl)-4-methyl-1,2,4-triazole-3-thiol 5-(4,4-diethyl-1-piperidyl)-4-me…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.10 9.45 -9.78 1 4 0 37 254.403 3 ↓
Mid Mid (pH 6-8) 2.83 9.58 -43.8 0 4 -1 34 253.395 3 ↓

Analogs

42447237
42447237

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Popular Name: 5-(4,4-diethyl-1-piperidyl)-4-isopropyl-1,2,4-triazole-3-thiol 5-(4,4-diethyl-1-piperidyl)-4-is…

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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 10.5 -8.54 1 4 0 37 282.457 4 ↓
Mid Mid (pH 6-8) 3.56 10.8 -43.42 0 4 -1 34 281.449 4 ↓

Analogs

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Popular Name: 5-(3,3-dimethyl-1-piperidyl)-4-ethyl-1,2,4-triazole-3-thiol 5-(3,3-dimethyl-1-piperidyl)-4-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) 1.81 9.76 -9.95 1 4 0 37 240.376 2 ↓
Mid Mid (pH 6-8) 2.53 9.88 -45.25 0 4 -1 34 239.368 2 ↓

Analogs

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Popular Name: 5-(3,3-dimethyl-1-piperidyl)-4-methyl-1,2,4-triazole-3-thiol 5-(3,3-dimethyl-1-piperidyl)-4-m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.43 8.87 -9.96 1 4 0 37 226.349 1 ↓
Mid Mid (pH 6-8) 2.16 9.01 -44.47 0 4 -1 34 225.341 1 ↓

Analogs

50347783
50347783
50905045
50905045
61821157
61821157
62955369
62955369
62955375
62955375

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Popular Name: 5-(4-ethyl-1-piperidyl)-4-methyl-1,2,4-triazole-3-thiol 5-(4-ethyl-1-piperidyl)-4-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) 1.70 8.87 -10.28 1 4 0 37 226.349 2 ↓
Mid Mid (pH 6-8) 2.43 8.99 -44.19 0 4 -1 34 225.341 2 ↓

Analogs

50347779
50347779
50905042
50905042
61821154
61821154
62955367
62955367
62955373
62955373

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-5-(4-ethyl-1-piperidyl)-1,2,4-triazole-3-thiol 4-ethyl-5-(4-ethyl-1-piperidyl)-…

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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) 2.08 9.73 -10.02 1 4 0 37 240.376 3 ↓
Mid Mid (pH 6-8) 2.81 9.86 -44.97 0 4 -1 34 239.368 3 ↓

Analogs

50347786
50347786
50905049
50905049
61821159
61821159
62955371
62955371
62955376
62955376

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Popular Name: 5-(4-ethyl-1-piperidyl)-4-isopropyl-1,2,4-triazole-3-thiol 5-(4-ethyl-1-piperidyl)-4-isopro…

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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 9.9 -9 1 4 0 37 254.403 3 ↓
Mid Mid (pH 6-8) 3.17 10.21 -43.76 0 4 -1 34 253.395 3 ↓

Parameters Provided:

ring.id = 114314
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 = 114314 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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