UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R)-1-cyclohexyl-3-methyl-1,4-diazepane (3R)-1-cyclohexyl-3-methyl-1,4-d…

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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 4.77 -33.97 2 2 1 20 197.346 1 ↓
Hi High (pH 8-9.5) 2.50 3.6 -0.81 1 2 0 15 196.338 1 ↓
Mid Mid (pH 6-8) 2.50 5.52 -28.62 2 2 1 16 197.346 1 ↓

Analogs

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Popular Name: (3S)-1-cyclohexyl-3-methyl-1,4-diazepane (3S)-1-cyclohexyl-3-methyl-1,4-d…

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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 4.48 -34.46 2 2 1 20 197.346 1 ↓
Hi High (pH 8-9.5) 2.50 3.16 -0.72 1 2 0 15 196.338 1 ↓
Mid Mid (pH 6-8) 2.50 5.11 -30.31 2 2 1 16 197.346 1 ↓

Analogs

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Popular Name: (3R)-3-methyl-1-[(1S,3R)-3-methylcyclohexyl]-1,4-diazepane (3R)-3-methyl-1-[(1S,3R)-3-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) 2.50 5.92 -31.45 2 2 1 16 211.373 1 ↓
Hi High (pH 8-9.5) 2.50 5.25 -32.57 2 2 1 20 211.373 1 ↓
Hi High (pH 8-9.5) 2.50 3.94 -0.04 1 2 0 15 210.365 1 ↓

Analogs

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Popular Name: (3R)-3-methyl-1-[(1S,3S)-3-methylcyclohexyl]-1,4-diazepane (3R)-3-methyl-1-[(1S,3S)-3-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) 2.50 5.9 -31.48 2 2 1 16 211.373 1 ↓
Hi High (pH 8-9.5) 2.50 5 -33.82 2 2 1 20 211.373 1 ↓
Hi High (pH 8-9.5) 2.50 3.93 -0.37 1 2 0 15 210.365 1 ↓

Analogs

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Popular Name: (3R)-3-methyl-1-[(1R,3R)-3-methylcyclohexyl]-1,4-diazepane (3R)-3-methyl-1-[(1R,3R)-3-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) 2.50 5.9 -31.47 2 2 1 16 211.373 1 ↓
Hi High (pH 8-9.5) 2.50 3.93 -0.35 1 2 0 15 210.365 1 ↓
Hi High (pH 8-9.5) 2.50 5 -33.79 2 2 1 20 211.373 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-1-[(1R,3S)-3-methylcyclohexyl]-1,4-diazepane (3R)-3-methyl-1-[(1R,3S)-3-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) 2.50 5.93 -31.44 2 2 1 16 211.373 1 ↓
Hi High (pH 8-9.5) 2.50 5.25 -32.59 2 2 1 20 211.373 1 ↓
Hi High (pH 8-9.5) 2.50 3.94 -0.05 1 2 0 15 210.365 1 ↓

Analogs

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Popular Name: 1-cyclohexyl-3,3-dimethyl-1,4-diazepane 1-cyclohexyl-3,3-dimethyl-1,4-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) 2.98 6.18 -30 2 2 1 16 211.373 1 ↓
Lo Low (pH 4.5-6) 2.98 7.26 -103.11 3 2 2 21 212.381 1 ↓

Analogs

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Popular Name: 2,2-dimethyl-1-[(1R,3R)-3-methylcyclohexyl]-1,4-diazepane 2,2-dimethyl-1-[(1R,3R)-3-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) 2.63 6.82 -106.17 3 2 2 21 226.408 1 ↓
Hi High (pH 8-9.5) 2.63 5 -35.87 2 2 1 20 225.4 1 ↓
Hi High (pH 8-9.5) 2.63 4.14 -0.52 1 2 0 15 224.392 1 ↓

Analogs

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Popular Name: 3,3-dimethyl-1-[(1S,3R)-3-methylcyclohexyl]-1,4-diazepane 3,3-dimethyl-1-[(1S,3R)-3-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) 2.98 6.47 -30.78 2 2 1 16 225.4 1 ↓
Lo Low (pH 4.5-6) 2.98 7.82 -104.91 3 2 2 21 226.408 1 ↓

Analogs

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Popular Name: 3,3-dimethyl-1-[(1S,3S)-3-methylcyclohexyl]-1,4-diazepane 3,3-dimethyl-1-[(1S,3S)-3-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) 2.98 6.24 -30.56 2 2 1 16 225.4 1 ↓
Lo Low (pH 4.5-6) 2.98 7.59 -104.71 3 2 2 21 226.408 1 ↓

Analogs

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Popular Name: 3,3-dimethyl-1-[(1R,3R)-3-methylcyclohexyl]-1,4-diazepane 3,3-dimethyl-1-[(1R,3R)-3-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) 2.98 6.24 -30.63 2 2 1 16 225.4 1 ↓
Lo Low (pH 4.5-6) 2.98 7.59 -104.61 3 2 2 21 226.408 1 ↓

Analogs

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Popular Name: 3,3-dimethyl-1-[(1R,3S)-3-methylcyclohexyl]-1,4-diazepane 3,3-dimethyl-1-[(1R,3S)-3-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) 2.98 6.47 -30.8 2 2 1 16 225.4 1 ↓
Lo Low (pH 4.5-6) 2.98 7.82 -104.9 3 2 2 21 226.408 1 ↓

Analogs

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Popular Name: (3R)-1-cyclohexyl-3-isopropyl-1,4-diazepane (3R)-1-cyclohexyl-3-isopropyl-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) 3.27 7.24 -29.22 2 2 1 16 225.4 2 ↓
Lo Low (pH 4.5-6) 3.27 8.18 -107.03 3 2 2 21 226.408 2 ↓

Analogs

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Popular Name: (3S)-1-cyclohexyl-3-isopropyl-1,4-diazepane (3S)-1-cyclohexyl-3-isopropyl-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) 3.27 6.75 -30.92 2 2 1 16 225.4 2 ↓
Lo Low (pH 4.5-6) 3.27 7.96 -106.37 3 2 2 21 226.408 2 ↓

Analogs

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Popular Name: (2S)-2-isopropyl-1-[(1S,3S)-3-methylcyclohexyl]-1,4-diazepane (2S)-2-isopropyl-1-[(1S,3S)-3-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) 2.93 6.21 -26.98 2 2 1 16 239.427 2 ↓
Hi High (pH 8-9.5) 2.93 5.87 -36.52 2 2 1 20 239.427 2 ↓
Lo Low (pH 4.5-6) 2.93 7.45 -108.59 3 2 2 21 240.435 2 ↓

Analogs

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Popular Name: (3R)-3-isopropyl-1-[(1S,3R)-3-methylcyclohexyl]-1,4-diazepane (3R)-3-isopropyl-1-[(1S,3R)-3-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) 3.28 7.43 -32.24 2 2 1 16 239.427 2 ↓
Lo Low (pH 4.5-6) 3.28 8.47 -109.65 3 2 2 21 240.435 2 ↓

Analogs

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Popular Name: (3R)-3-isopropyl-1-[(1S,3S)-3-methylcyclohexyl]-1,4-diazepane (3R)-3-isopropyl-1-[(1S,3S)-3-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) 3.28 7.4 -31.91 2 2 1 16 239.427 2 ↓
Lo Low (pH 4.5-6) 3.28 8.34 -108.75 3 2 2 21 240.435 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-isopropyl-1-[(1R,3R)-3-methylcyclohexyl]-1,4-diazepane (3R)-3-isopropyl-1-[(1R,3R)-3-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) 3.28 7.4 -31.94 2 2 1 16 239.427 2 ↓
Lo Low (pH 4.5-6) 3.28 8.34 -108.75 3 2 2 21 240.435 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-isopropyl-1-[(1R,3S)-3-methylcyclohexyl]-1,4-diazepane (3R)-3-isopropyl-1-[(1R,3S)-3-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) 3.28 7.63 -32.17 2 2 1 16 239.427 2 ↓
Lo Low (pH 4.5-6) 3.28 8.57 -108.91 3 2 2 21 240.435 2 ↓

Analogs

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Popular Name: (3R)-1-cyclohexyl-3-isobutyl-1,4-diazepane (3R)-1-cyclohexyl-3-isobutyl-1,4…

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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) 3.81 7.6 -29.56 2 2 1 16 239.427 3 ↓
Lo Low (pH 4.5-6) 3.81 8.79 -110.64 3 2 2 21 240.435 3 ↓

Analogs

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Popular Name: (3S)-1-cyclohexyl-3-isobutyl-1,4-diazepane (3S)-1-cyclohexyl-3-isobutyl-1,4…

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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) 3.81 7.39 -31.36 2 2 1 16 239.427 3 ↓
Lo Low (pH 4.5-6) 3.81 8.58 -110.36 3 2 2 21 240.435 3 ↓

Analogs

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Popular Name: (2S)-1-(4-tert-butylcyclohexyl)-2-methyl-1,4-diazepane (2S)-1-(4-tert-butylcyclohexyl)-…

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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) 3.24 6.88 -27.33 2 2 1 16 253.454 2 ↓
Hi High (pH 8-9.5) 3.24 5.99 -34.47 2 2 1 20 253.454 2 ↓
Lo Low (pH 4.5-6) 3.24 8.08 -109.18 3 2 2 21 254.462 2 ↓

Analogs

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Popular Name: (3R)-3-isobutyl-1-[(1S,3R)-3-methylcyclohexyl]-1,4-diazepane (3R)-3-isobutyl-1-[(1S,3R)-3-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) 3.81 8.41 -32.64 2 2 1 16 253.454 3 ↓
Lo Low (pH 4.5-6) 3.81 9.36 -112.24 3 2 2 21 254.462 3 ↓

Analogs

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Popular Name: (3R)-3-isobutyl-1-[(1S,3S)-3-methylcyclohexyl]-1,4-diazepane (3R)-3-isobutyl-1-[(1S,3S)-3-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) 3.81 8.19 -32.54 2 2 1 16 253.454 3 ↓
Lo Low (pH 4.5-6) 3.81 9.13 -112.17 3 2 2 21 254.462 3 ↓

Analogs

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Popular Name: (3R)-3-isobutyl-1-[(1R,3R)-3-methylcyclohexyl]-1,4-diazepane (3R)-3-isobutyl-1-[(1R,3R)-3-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) 3.81 8.19 -32.51 2 2 1 16 253.454 3 ↓
Lo Low (pH 4.5-6) 3.81 9.13 -112.1 3 2 2 21 254.462 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-isobutyl-1-[(1R,3S)-3-methylcyclohexyl]-1,4-diazepane (3R)-3-isobutyl-1-[(1R,3S)-3-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) 3.81 8.41 -32.71 2 2 1 16 253.454 3 ↓
Lo Low (pH 4.5-6) 3.81 9.36 -112.31 3 2 2 21 254.462 3 ↓

Analogs

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Popular Name: (5R)-1-(4-tert-butylcyclohexyl)-5-methyl-1,4-diazepane (5R)-1-(4-tert-butylcyclohexyl)-…

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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) 3.59 7.63 -28.71 2 2 1 16 253.454 2 ↓
Hi High (pH 8-9.5) 3.59 7.53 -35.25 2 2 1 20 253.454 2 ↓
Lo Low (pH 4.5-6) 3.59 8.82 -111.9 3 2 2 21 254.462 2 ↓

Analogs

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Popular Name: (6S)-1-[(1S,2R,4R)-2,4-dimethylcyclohexyl]-6-methyl-1,4-diazepane (6S)-1-[(1S,2R,4R)-2,4-dimethylc…

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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) 2.54 6.27 -28.6 2 2 1 16 225.4 1 ↓
Hi High (pH 8-9.5) 2.54 6.06 -37.33 2 2 1 20 225.4 1 ↓
Lo Low (pH 4.5-6) 2.54 7.52 -111 3 2 2 21 226.408 1 ↓

Analogs

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Popular Name: (6S)-1-[(1S,2R,4S)-2,4-dimethylcyclohexyl]-6-methyl-1,4-diazepane (6S)-1-[(1S,2R,4S)-2,4-dimethylc…

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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) 2.54 6.39 -28.63 2 2 1 16 225.4 1 ↓
Hi High (pH 8-9.5) 2.54 6.15 -37.02 2 2 1 20 225.4 1 ↓
Lo Low (pH 4.5-6) 2.54 7.65 -110.6 3 2 2 21 226.408 1 ↓

Analogs

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Popular Name: (6S)-1-[(1R,2R,4R)-2,4-dimethylcyclohexyl]-6-methyl-1,4-diazepane (6S)-1-[(1R,2R,4R)-2,4-dimethylc…

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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) 2.54 6.39 -28.57 2 2 1 16 225.4 1 ↓
Hi High (pH 8-9.5) 2.54 6.3 -36.66 2 2 1 20 225.4 1 ↓
Lo Low (pH 4.5-6) 2.54 7.65 -110.74 3 2 2 21 226.408 1 ↓

Analogs

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Popular Name: (6S)-1-[(1R,2R,4S)-2,4-dimethylcyclohexyl]-6-methyl-1,4-diazepane (6S)-1-[(1R,2R,4S)-2,4-dimethylc…

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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) 2.54 6.16 -28.59 2 2 1 16 225.4 1 ↓
Hi High (pH 8-9.5) 2.54 6.08 -36.66 2 2 1 20 225.4 1 ↓
Lo Low (pH 4.5-6) 2.54 7.42 -111.38 3 2 2 21 226.408 1 ↓

Analogs

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Popular Name: (5S)-1-[(1S,2R,4R)-2,4-dimethylcyclohexyl]-5-methyl-1,4-diazepane (5S)-1-[(1S,2R,4R)-2,4-dimethylc…

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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) 2.74 6.4 -30.35 2 2 1 16 225.4 1 ↓
Hi High (pH 8-9.5) 2.74 6.16 -34.98 2 2 1 20 225.4 1 ↓
Lo Low (pH 4.5-6) 2.74 7.63 -109.44 3 2 2 21 226.408 1 ↓

Analogs

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Popular Name: (5S)-1-[(1S,2R,4S)-2,4-dimethylcyclohexyl]-5-methyl-1,4-diazepane (5S)-1-[(1S,2R,4S)-2,4-dimethylc…

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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) 2.74 6.5 -30.28 2 2 1 16 225.4 1 ↓
Hi High (pH 8-9.5) 2.74 6.21 -34.68 2 2 1 20 225.4 1 ↓
Lo Low (pH 4.5-6) 2.74 7.71 -108.99 3 2 2 21 226.408 1 ↓

Analogs

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Popular Name: (5S)-1-[(1R,2R,4R)-2,4-dimethylcyclohexyl]-5-methyl-1,4-diazepane (5S)-1-[(1R,2R,4R)-2,4-dimethylc…

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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) 2.74 6.41 -31.27 2 2 1 16 225.4 1 ↓
Hi High (pH 8-9.5) 2.74 6.37 -33.52 2 2 1 20 225.4 1 ↓
Lo Low (pH 4.5-6) 2.74 7.7 -109.56 3 2 2 21 226.408 1 ↓

Analogs

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Popular Name: (5S)-1-[(1R,2R,4S)-2,4-dimethylcyclohexyl]-5-methyl-1,4-diazepane (5S)-1-[(1R,2R,4S)-2,4-dimethylc…

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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) 2.74 6.19 -31.29 2 2 1 16 225.4 1 ↓
Hi High (pH 8-9.5) 2.74 6.16 -33.92 2 2 1 20 225.4 1 ↓
Lo Low (pH 4.5-6) 2.74 7.48 -110.18 3 2 2 21 226.408 1 ↓

Analogs

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Popular Name: 1-[(1S,3R)-3-methoxycyclohexyl]-1,4-diazepane 1-[(1S,3R)-3-methoxycyclohexyl]-…

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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) 1.05 2.74 -37.37 2 3 1 29 213.345 2 ↓
Hi High (pH 8-9.5) 1.05 1.48 -2.43 1 3 0 24 212.337 2 ↓
Mid Mid (pH 6-8) 1.05 3.68 -30.21 2 3 1 26 213.345 2 ↓

Analogs

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Popular Name: 1-[(1S,3S)-3-methoxycyclohexyl]-1,4-diazepane 1-[(1S,3S)-3-methoxycyclohexyl]-…

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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) 1.05 3.16 -37.88 2 3 1 29 213.345 2 ↓
Hi High (pH 8-9.5) 1.05 1.92 -1.66 1 3 0 24 212.337 2 ↓
Mid Mid (pH 6-8) 1.05 3.92 -31.21 2 3 1 26 213.345 2 ↓

Analogs

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Popular Name: 1-[(1R,3R)-3-methoxycyclohexyl]-1,4-diazepane 1-[(1R,3R)-3-methoxycyclohexyl]-…

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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) 1.05 2.92 -37.34 2 3 1 29 213.345 2 ↓
Hi High (pH 8-9.5) 1.05 1.61 -1.88 1 3 0 24 212.337 2 ↓
Mid Mid (pH 6-8) 1.05 3.83 -28.08 2 3 1 26 213.345 2 ↓

Analogs

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Popular Name: 1-[(1R,3S)-3-methoxycyclohexyl]-1,4-diazepane 1-[(1R,3S)-3-methoxycyclohexyl]-…

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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) 1.05 2.77 -36.69 2 3 1 29 213.345 2 ↓
Hi High (pH 8-9.5) 1.05 1.48 -2.54 1 3 0 24 212.337 2 ↓
Mid Mid (pH 6-8) 1.05 3.68 -30.4 2 3 1 26 213.345 2 ↓

Analogs

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Popular Name: (5R)-1-[(1R,2S,4S)-2,4-dimethylcyclohexyl]-5-ethyl-1,4-diazepane (5R)-1-[(1R,2S,4S)-2,4-dimethylc…

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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) 3.28 7.1 -28.4 2 2 1 16 239.427 2 ↓
Hi High (pH 8-9.5) 3.28 6.65 -33.5 2 2 1 20 239.427 2 ↓
Lo Low (pH 4.5-6) 3.28 8.31 -111.43 3 2 2 21 240.435 2 ↓

Analogs

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Popular Name: (5S)-1-[(1R,2S,4S)-2,4-dimethylcyclohexyl]-5-ethyl-1,4-diazepane (5S)-1-[(1R,2S,4S)-2,4-dimethylc…

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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) 3.28 7.33 -30.53 2 2 1 16 239.427 2 ↓
Hi High (pH 8-9.5) 3.28 7.17 -34.44 2 2 1 20 239.427 2 ↓
Lo Low (pH 4.5-6) 3.28 8.43 -109.98 3 2 2 21 240.435 2 ↓

Analogs

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Popular Name: 3-[4-[(1S,3R)-3-methoxycyclohexyl]-1,4-diazepan-1-yl]propan-1-amine 3-[4-[(1S,3R)-3-methoxycyclohexy…

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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) 0.72 4.19 -89.04 4 4 2 45 271.449 5 ↓
Mid Mid (pH 6-8) 0.72 2.17 -42.89 3 4 1 43 270.441 5 ↓
Lo Low (pH 4.5-6) 0.72 6.04 -199.29 5 4 3 46 272.457 5 ↓

Analogs

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Popular Name: 3-[4-[(1S,3S)-3-methoxycyclohexyl]-1,4-diazepan-1-yl]propan-1-amine 3-[4-[(1S,3S)-3-methoxycyclohexy…

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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) 0.72 4.32 -86 4 4 2 45 271.449 5 ↓
Mid Mid (pH 6-8) 0.72 2.3 -42.61 3 4 1 43 270.441 5 ↓
Lo Low (pH 4.5-6) 0.72 6.19 -194.05 5 4 3 46 272.457 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-[(1R,3R)-3-methoxycyclohexyl]-1,4-diazepan-1-yl]propan-1-amine 3-[4-[(1R,3R)-3-methoxycyclohexy…

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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) 0.72 4.32 -86.02 4 4 2 45 271.449 5 ↓
Mid Mid (pH 6-8) 0.72 2.3 -42.67 3 4 1 43 270.441 5 ↓
Lo Low (pH 4.5-6) 0.72 6.18 -194.08 5 4 3 46 272.457 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-[(1R,3S)-3-methoxycyclohexyl]-1,4-diazepan-1-yl]propan-1-amine 3-[4-[(1R,3S)-3-methoxycyclohexy…

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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) 0.72 3.74 -88.76 4 4 2 45 271.449 5 ↓
Mid Mid (pH 6-8) 0.72 1.74 -42.34 3 4 1 43 270.441 5 ↓
Lo Low (pH 4.5-6) 0.72 6 -199.02 5 4 3 46 272.457 5 ↓

Analogs

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Popular Name: 2-[4-[(1S,3R)-3-methoxycyclohexyl]-1,4-diazepan-1-yl]ethanamine 2-[4-[(1S,3R)-3-methoxycyclohexy…

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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) 0.45 3.42 -92.71 4 4 2 45 257.422 4 ↓
Hi High (pH 8-9.5) 0.45 1.4 -43.02 3 4 1 43 256.414 4 ↓
Mid Mid (pH 6-8) 0.45 3.22 -117.25 4 4 2 45 257.422 4 ↓

Analogs

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Popular Name: 2-[4-[(1S,3S)-3-methoxycyclohexyl]-1,4-diazepan-1-yl]ethanamine 2-[4-[(1S,3S)-3-methoxycyclohexy…

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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) 0.45 3.56 -89.52 4 4 2 45 257.422 4 ↓
Hi High (pH 8-9.5) 0.45 1.54 -43.12 3 4 1 43 256.414 4 ↓
Mid Mid (pH 6-8) 0.45 3.35 -117.68 4 4 2 45 257.422 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(1R,3R)-3-methoxycyclohexyl]-1,4-diazepan-1-yl]ethanamine 2-[4-[(1R,3R)-3-methoxycyclohexy…

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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) 0.45 3.57 -90.25 4 4 2 45 257.422 4 ↓
Hi High (pH 8-9.5) 0.45 1.07 -42.26 3 4 1 43 256.414 4 ↓
Mid Mid (pH 6-8) 0.45 2.99 -112.79 4 4 2 45 257.422 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(1R,3S)-3-methoxycyclohexyl]-1,4-diazepan-1-yl]ethanamine 2-[4-[(1R,3S)-3-methoxycyclohexy…

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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) 0.45 3.42 -91.84 4 4 2 45 257.422 4 ↓
Hi High (pH 8-9.5) 0.45 0.93 -42.41 3 4 1 43 256.414 4 ↓
Mid Mid (pH 6-8) 0.45 2.86 -115.14 4 4 2 45 257.422 4 ↓

Analogs

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Popular Name: 4-[4-[(1S,3R)-3-methoxycyclohexyl]-1,4-diazepan-1-yl]butan-1-amine 4-[4-[(1S,3R)-3-methoxycyclohexy…

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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) 0.99 4.98 -85.85 4 4 2 45 285.476 6 ↓
Hi High (pH 8-9.5) 0.99 2.96 -42.35 3 4 1 43 284.468 6 ↓
Mid Mid (pH 6-8) 0.99 4.78 -98.44 4 4 2 45 285.476 6 ↓

Parameters Provided:

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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 = 136961 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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