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) 3.09 8.07 -39.84 2 4 1 36 293.479 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) 1.12 4.78 -52.75 3 6 1 75 281.38 5
Hi High (pH 8-9.5) 1.12 3.59 -10.33 2 6 0 70 280.372 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) 2.04 3.86 -37.61 4 4 1 57 265.425 3
Mid Mid (pH 6-8) 2.04 5.02 -107.81 5 4 2 62 266.433 3

Analogs

37786503
37786503

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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) 1.55 5.24 -38.77 3 4 1 45 251.398 5
Lo Low (pH 4.5-6) 1.55 6.44 -111.33 4 4 2 50 252.406 5
Lo Low (pH 4.5-6) 1.55 4.21 -42.14 3 4 1 49 251.398 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) 0.42 2.53 -53.53 3 6 1 83 301.436 5
Hi High (pH 8-9.5) 0.42 1.33 -13.91 2 6 0 78 300.428 5

Analogs

37786503
37786503

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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) 0.67 3.81 -38.13 3 4 1 45 223.344 3
Lo Low (pH 4.5-6) 0.67 5.01 -108.11 4 4 2 50 224.352 3
Lo Low (pH 4.5-6) 0.67 2.62 -42.22 3 4 1 49 223.344 3

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) 0.04 1.59 -53.97 3 6 1 83 287.409 4
Hi High (pH 8-9.5) 0.04 0.39 -15.27 2 6 0 78 286.401 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) 1.14 4.76 -51.58 2 6 1 64 309.434 5
Hi High (pH 8-9.5) 1.14 3.57 -12.07 1 6 0 59 308.426 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) 0.98 2.45 -43.79 3 7 1 76 338.476 7
Hi High (pH 8-9.5) 0.98 1.24 -11.83 2 7 0 71 337.468 7

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) 0.53 3.85 -53.76 2 6 1 72 313.447 6
Hi High (pH 8-9.5) 0.53 2.65 -15.12 1 6 0 67 312.439 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) 1.39 6.46 -42.65 1 5 1 35 307.462 8

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) 0.09 3.94 -110.82 4 5 2 53 281.448 5
Hi High (pH 8-9.5) 0.09 3.56 -36.52 3 5 1 52 280.44 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) -0.21 3.45 -110.24 4 5 2 53 267.421 5
Hi High (pH 8-9.5) -0.21 3.08 -37.01 3 5 1 52 266.413 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) 0.29 4.19 -111.86 4 5 2 53 281.448 6
Hi High (pH 8-9.5) 0.29 3.82 -37.75 3 5 1 52 280.44 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) 2.85 6.17 -35.31 3 4 1 46 293.479 4
Mid Mid (pH 6-8) 2.85 7.37 -105.42 4 4 2 51 294.487 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) 2.95 5.96 -36.8 3 4 1 46 293.479 4
Mid Mid (pH 6-8) 2.95 7.14 -109.19 4 4 2 51 294.487 4

Analogs

37786478
37786478
37996780
37996780

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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 7.31 -34.26 2 4 1 34 279.452 5
Lo Low (pH 4.5-6) 2.15 8.5 -106.12 3 4 2 39 280.46 5
Lo Low (pH 4.5-6) 2.15 6.3 -41.18 2 4 1 38 279.452 5

Analogs

37786484
37786484
37996775
37996775

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.25 7.12 -36.02 2 4 1 34 279.452 5
Lo Low (pH 4.5-6) 2.25 8.31 -110.5 3 4 2 39 280.46 5
Lo Low (pH 4.5-6) 2.25 6.11 -42.86 2 4 1 38 279.452 5

Analogs

37786478
37786478
37996780
37996780

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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 7.52 -36.24 2 4 1 34 279.452 6
Lo Low (pH 4.5-6) 2.36 8.71 -107.79 3 4 2 39 280.46 6
Lo Low (pH 4.5-6) 2.36 6.49 -41.3 2 4 1 38 279.452 6

Analogs

37786484
37786484
37996775
37996775

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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) 2.45 7.35 -38.3 2 4 1 34 279.452 6
Lo Low (pH 4.5-6) 2.45 8.53 -112.39 3 4 2 39 280.46 6
Lo Low (pH 4.5-6) 2.45 6.3 -43 2 4 1 38 279.452 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) 0.74 5.03 -38.94 2 4 1 34 237.371 3
Lo Low (pH 4.5-6) 0.74 6.22 -108.43 3 4 2 39 238.379 3
Lo Low (pH 4.5-6) 0.74 3.83 -42.39 2 4 1 38 237.371 3

Analogs

37786523
37786523

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.29 4.11 -38.51 2 4 1 34 209.317 3
Lo Low (pH 4.5-6) 0.29 5.3 -106.73 3 4 2 39 210.325 3
Lo Low (pH 4.5-6) 0.29 2.91 -42.04 2 4 1 38 209.317 3

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) 0.84 6.31 -53.04 2 5 1 55 279.408 4
Hi High (pH 8-9.5) 0.84 5.05 -11.57 1 5 0 50 278.4 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) 0.93 6.07 -54.32 2 5 1 55 279.408 4
Hi High (pH 8-9.5) 0.93 4.83 -12.43 1 5 0 50 278.4 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) 0.21 2.02 -46.28 4 6 1 81 294.423 6
Hi High (pH 8-9.5) 0.21 0.82 -12.23 3 6 0 76 293.415 6
Lo Low (pH 4.5-6) 0.21 4.21 -112.82 5 6 2 82 295.431 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) 0.30 1.84 -48.41 4 6 1 81 294.423 6
Hi High (pH 8-9.5) 0.30 0.64 -12.52 3 6 0 76 293.415 6
Lo Low (pH 4.5-6) 0.30 4.03 -116.66 5 6 2 82 295.431 6

Analogs

37786478
37786478
37996780
37996780

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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) 2.92 8.3 -36.94 2 4 1 34 293.479 7
Lo Low (pH 4.5-6) 2.92 9.5 -109 3 4 2 39 294.487 7

Analogs

37786484
37786484
37996775
37996775

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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) 3.01 8.13 -39.07 2 4 1 34 293.479 7
Lo Low (pH 4.5-6) 3.01 9.31 -113.57 3 4 2 39 294.487 7

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) 1.52 6.1 -50.04 2 6 1 64 295.407 5
Hi High (pH 8-9.5) 1.52 5.13 -11.5 1 6 0 59 294.399 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) 1.52 6.05 -49.64 2 6 1 64 295.407 5
Hi High (pH 8-9.5) 1.52 4.98 -10.61 1 6 0 59 294.399 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) 1.23 5.23 -41.74 2 4 1 38 261.393 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) 1.23 5.23 -41.56 2 4 1 38 261.393 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) 2.75 7.99 -37.57 2 4 1 34 291.463 5
Lo Low (pH 4.5-6) 2.75 8.96 -108.88 3 4 2 39 292.471 5
Lo Low (pH 4.5-6) 2.75 6.72 -39.7 2 4 1 38 291.463 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) 2.75 7.86 -35.74 2 4 1 34 291.463 5
Lo Low (pH 4.5-6) 2.75 8.95 -108.65 3 4 2 39 292.471 5
Lo Low (pH 4.5-6) 2.75 6.71 -39.64 2 4 1 38 291.463 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) 0.35 2.71 -51.2 4 6 1 81 266.369 3
Hi High (pH 8-9.5) 0.35 1.74 -14.25 3 6 0 76 265.361 3

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) 0.35 2.7 -51.7 4 6 1 81 266.369 3
Hi High (pH 8-9.5) 0.35 1.59 -12.38 3 6 0 76 265.361 3

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) 2.00 5.26 -43.23 2 4 1 38 305.368 5
Hi High (pH 8-9.5) 2.00 4.27 -8.39 1 4 0 33 304.36 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) 2.00 5.25 -43.48 2 4 1 38 305.368 5
Hi High (pH 8-9.5) 2.00 4.13 -7.07 1 4 0 33 304.36 5

Parameters Provided:

ring.id = 49925
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 = 49925 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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