UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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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) 1.40 5.7 -34.7 3 4 1 49 249.334 4

Analogs

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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) 0.98 5.68 -117.41 4 4 2 51 264.369 5
Mid Mid (pH 6-8) 0.98 5.29 -29.78 3 4 1 49 263.361 5
Mid Mid (pH 6-8) 0.98 3.19 -49.96 3 4 1 49 263.361 5

Analogs

20226394
20226394

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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) 0.98 5.45 -123.63 4 4 2 51 264.369 5
Mid Mid (pH 6-8) 0.98 5.48 -31.35 3 4 1 49 263.361 5
Mid Mid (pH 6-8) 0.98 3.05 -45.22 3 4 1 49 263.361 5

Analogs

37870383
37870383
37870384
37870384
16688369
16688369
22074401
22074401

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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) 1.91 5.77 -127.81 4 4 2 51 343.265 5
Mid Mid (pH 6-8) 1.91 3.71 -48.61 3 4 1 49 342.257 5
Mid Mid (pH 6-8) 1.91 5.37 -33.06 3 4 1 49 342.257 5

Analogs

37870383
37870383
37870384
37870384

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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) 1.91 5.91 -129.02 4 4 2 51 343.265 5
Mid Mid (pH 6-8) 1.91 4.03 -49.48 3 4 1 49 342.257 5
Mid Mid (pH 6-8) 1.91 6.51 -32.12 3 4 1 49 342.257 5

Analogs

37870391
37870391
37870392
37870392

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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 5.65 -127.97 4 4 2 51 298.814 5
Mid Mid (pH 6-8) 1.78 3.59 -48.93 3 4 1 49 297.806 5
Mid Mid (pH 6-8) 1.78 5.24 -33.21 3 4 1 49 297.806 5

Analogs

37870391
37870391
37870392
37870392

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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 5.79 -129.38 4 4 2 51 298.814 5
Mid Mid (pH 6-8) 1.78 3.92 -49.75 3 4 1 49 297.806 5
Mid Mid (pH 6-8) 1.78 6.39 -32.36 3 4 1 49 297.806 5

Analogs

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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 5.08 -35.22 3 4 1 49 235.307 3

Analogs

20226394
20226394

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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) 0.60 4.48 -125.16 4 4 2 51 250.342 4
Mid Mid (pH 6-8) 0.60 2.98 -47.98 3 4 1 49 249.334 4
Mid Mid (pH 6-8) 0.60 4.05 -32.99 3 4 1 49 249.334 4

Analogs

20226394
20226394

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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) 0.60 4.78 -118.48 4 4 2 51 250.342 4
Mid Mid (pH 6-8) 0.60 2.75 -47.62 3 4 1 49 249.334 4
Mid Mid (pH 6-8) 0.60 5.02 -32.29 3 4 1 49 249.334 4

Analogs

37870383
37870383
37870384
37870384
16688369
16688369
22074401
22074401

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.54 5.16 -128.03 4 4 2 51 329.238 4
Hi High (pH 8-9.5) 1.54 4.76 -34.41 3 4 1 49 328.23 4
Mid Mid (pH 6-8) 1.54 3.65 -50.53 3 4 1 49 328.23 4

Analogs

37870383
37870383
37870384
37870384
16688369
16688369
22074401
22074401

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.54 5.44 -122.12 4 4 2 51 329.238 4
Hi High (pH 8-9.5) 1.54 5.68 -33.09 3 4 1 49 328.23 4
Mid Mid (pH 6-8) 1.54 3.42 -48.93 3 4 1 49 328.23 4

Analogs

37870391
37870391
37870392
37870392

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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) 1.41 5.03 -128.21 4 4 2 51 284.787 4
Mid Mid (pH 6-8) 1.41 3.52 -50.73 3 4 1 49 283.779 4
Mid Mid (pH 6-8) 1.41 4.65 -34.57 3 4 1 49 283.779 4

Analogs

37870391
37870391
37870392
37870392

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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) 1.41 5.32 -122.37 4 4 2 51 284.787 4
Mid Mid (pH 6-8) 1.41 3.32 -49.14 3 4 1 49 283.779 4
Mid Mid (pH 6-8) 1.41 5.57 -33.32 3 4 1 49 283.779 4

Analogs

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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) 1.91 6.44 -35.05 3 4 1 49 263.361 5

Analogs

20226394
20226394

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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) 1.48 6.43 -119.17 4 4 2 51 278.396 6
Hi High (pH 8-9.5) 1.48 3.95 -50.4 3 4 1 49 277.388 6
Mid Mid (pH 6-8) 1.48 6.04 -30.08 3 4 1 49 277.388 6

Analogs

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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) 1.48 6 -128.99 4 4 2 51 278.396 6
Hi High (pH 8-9.5) 1.48 4.13 -48.32 3 4 1 49 277.388 6
Mid Mid (pH 6-8) 1.48 6.59 -31.58 3 4 1 49 277.388 6

Analogs

37870383
37870383
37870384
37870384
16688369
16688369

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Activity (Go SEA)

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) 2.42 7.1 -119.68 4 4 2 51 357.292 6
Mid Mid (pH 6-8) 2.42 4.62 -51.59 3 4 1 49 356.284 6
Mid Mid (pH 6-8) 2.42 6.71 -31.12 3 4 1 49 356.284 6

Analogs

37870383
37870383
37870384
37870384
16688369
16688369

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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) 2.42 6.67 -130.85 4 4 2 51 357.292 6
Mid Mid (pH 6-8) 2.42 4.79 -49.89 3 4 1 49 356.284 6
Mid Mid (pH 6-8) 2.42 7.26 -32.46 3 4 1 49 356.284 6

Analogs

37870391
37870391
37870392
37870392

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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 6.98 -120.14 4 4 2 51 312.841 6
Mid Mid (pH 6-8) 2.29 4.5 -51.88 3 4 1 49 311.833 6
Mid Mid (pH 6-8) 2.29 6.59 -31.3 3 4 1 49 311.833 6

Analogs

37870391
37870391
37870392
37870392

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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 6.54 -131.16 4 4 2 51 312.841 6
Mid Mid (pH 6-8) 2.29 4.68 -50.11 3 4 1 49 311.833 6
Mid Mid (pH 6-8) 2.29 7.14 -32.68 3 4 1 49 311.833 6

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.25 6 -37.03 2 5 0 75 263.293 4

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.25 6.04 -38.1 2 5 0 75 263.293 4

Analogs

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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) 1.73 6.47 -33.65 2 5 0 75 328.162 4

Analogs

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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) 1.73 6.35 -32.6 2 5 0 75 328.162 4

Analogs

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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) 0.80 5.8 -34.81 2 5 0 75 249.266 4

Analogs

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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) 0.80 5.69 -33.78 2 5 0 75 249.266 4

Analogs

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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) 1.60 6.34 -33.75 2 5 0 75 283.711 4

Analogs

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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) 1.60 6.23 -32.75 2 5 0 75 283.711 4

Analogs

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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) 0.69 7.95 -33.14 1 5 0 63 342.189 5

Analogs

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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) 0.75 8.16 -32.75 1 5 0 63 297.738 5

Analogs

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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) 1.37 2.95 -35.95 3 4 1 55 250.318 4

Analogs

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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) 1.37 2.93 -36.26 3 4 1 55 250.318 4

Analogs

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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 3.3 -38.93 3 4 1 55 315.187 4

Analogs

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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 3.28 -39.33 3 4 1 55 315.187 4

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.92 2.63 -37.68 3 4 1 55 236.291 4

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.92 2.61 -37.94 3 4 1 55 236.291 4

Analogs

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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) 1.73 3.18 -39.15 3 4 1 55 270.736 4

Analogs

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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) 1.73 3.16 -39.53 3 4 1 55 270.736 4

Analogs

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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) 0.39 2.47 -34.93 4 5 1 69 265.333 5

Parameters Provided:

ring.id = 137645
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 = 137645 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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