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Analogs

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Popular Name: N-cyclopropyl-N'-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-ethane-1,2-diamine N-cyclopropyl-N'-[(3R)-1,1-dioxo…

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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) 0.01 1.58 -45.94 2 4 1 51 233.357 5 ↓
Mid Mid (pH 6-8) 0.01 -0.88 -10.65 1 4 0 49 232.349 5 ↓
Mid Mid (pH 6-8) 0.01 2.74 -137.59 3 4 2 55 234.365 5 ↓

Analogs

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Popular Name: N-cyclopropyl-N'-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-ethane-1,2-diamine N-cyclopropyl-N'-[(3S)-1,1-dioxo…

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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) 0.01 1.6 -47.15 2 4 1 51 233.357 5 ↓
Mid Mid (pH 6-8) 0.01 -0.85 -11.1 1 4 0 49 232.349 5 ↓
Mid Mid (pH 6-8) 0.01 0.29 -59.34 2 4 1 54 233.357 5 ↓

Analogs

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Popular Name: N-cyclopropyl-N'-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-ethane-1,2-diamine N-cyclopropyl-N'-[(3R)-1,1-dioxo…

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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 2.24 -45.08 2 4 1 51 247.384 6 ↓
Hi High (pH 8-9.5) 0.39 -0.19 -10.5 1 4 0 49 246.376 6 ↓
Mid Mid (pH 6-8) 0.39 3.37 -138.72 3 4 2 55 248.392 6 ↓

Analogs

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Popular Name: N-cyclopropyl-N'-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-ethane-1,2-diamine N-cyclopropyl-N'-[(3S)-1,1-dioxo…

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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 2.27 -46.28 2 4 1 51 247.384 6 ↓
Hi High (pH 8-9.5) 0.39 -0.15 -10.92 1 4 0 49 246.376 6 ↓
Mid Mid (pH 6-8) 0.39 3.38 -138.85 3 4 2 55 248.392 6 ↓

Analogs

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Popular Name: N-cyclopropyl-N'-[(3R)-1,1-dioxothiolan-3-yl]-N-propyl-ethane-1,2-diamine N-cyclopropyl-N'-[(3R)-1,1-dioxo…

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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) 0.89 2.98 -45.63 2 4 1 51 261.411 7 ↓
Mid Mid (pH 6-8) 0.89 4.15 -140.45 3 4 2 55 262.419 7 ↓

Analogs

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Popular Name: N-cyclopropyl-N'-[(3S)-1,1-dioxothiolan-3-yl]-N-propyl-ethane-1,2-diamine N-cyclopropyl-N'-[(3S)-1,1-dioxo…

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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) 0.89 3.02 -46.61 2 4 1 51 261.411 7 ↓
Mid Mid (pH 6-8) 0.89 4.15 -138.47 3 4 2 55 262.419 7 ↓

Analogs

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Popular Name: N'-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]ethane-1,2-diamine N'-cyclopropyl-N-[(3R)-1,1-dioxo…

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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) -0.23 -0.29 -49.22 3 4 1 63 219.33 5 ↓
Hi High (pH 8-9.5) -0.23 -1.57 -11.21 2 4 0 58 218.322 5 ↓
Mid Mid (pH 6-8) -0.23 0.91 -140.92 4 4 2 67 220.338 5 ↓

Analogs

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Popular Name: N'-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]ethane-1,2-diamine N'-cyclopropyl-N-[(3S)-1,1-dioxo…

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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) -0.23 -0.25 -49.7 3 4 1 63 219.33 5 ↓
Hi High (pH 8-9.5) -0.23 -1.54 -11.12 2 4 0 58 218.322 5 ↓
Mid Mid (pH 6-8) -0.23 0.93 -141.35 4 4 2 67 220.338 5 ↓

Analogs

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Popular Name: N'-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine N'-cyclopropyl-N-[(3R)-1,1-dioxo…

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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 0.48 -12.2 1 4 0 49 300.346 7 ↓
Mid Mid (pH 6-8) 0.94 1.67 -61.84 2 4 1 54 301.354 7 ↓

Analogs

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Popular Name: N'-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine N'-cyclopropyl-N-[(3S)-1,1-dioxo…

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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 0.49 -12.5 1 4 0 49 300.346 7 ↓
Mid Mid (pH 6-8) 0.94 1.7 -62.81 2 4 1 54 301.354 7 ↓

Analogs

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Popular Name: N-butyl-N-cyclopropyl-N'-[(3R)-1,1-dioxothiolan-3-yl]ethane-1,2-diamine N-butyl-N-cyclopropyl-N'-[(3R)-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) 1.45 3.75 -46.37 2 4 1 51 275.438 8 ↓
Mid Mid (pH 6-8) 1.45 4.92 -142.26 3 4 2 55 276.446 8 ↓

Analogs

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Popular Name: N-butyl-N-cyclopropyl-N'-[(3S)-1,1-dioxothiolan-3-yl]ethane-1,2-diamine N-butyl-N-cyclopropyl-N'-[(3S)-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) 1.45 3.79 -47.65 2 4 1 51 275.438 8 ↓
Mid Mid (pH 6-8) 1.45 4.94 -142.37 3 4 2 55 276.446 8 ↓

Analogs

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Popular Name: N-cyclopropyl-N'-[(3R)-1,1-dioxothiolan-3-yl]-N-isobutyl-ethane-1,2-diamine N-cyclopropyl-N'-[(3R)-1,1-dioxo…

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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 3.63 -45.4 2 4 1 51 275.438 7 ↓
Mid Mid (pH 6-8) 1.14 4.8 -141.25 3 4 2 55 276.446 7 ↓

Analogs

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Popular Name: N-cyclopropyl-N'-[(3S)-1,1-dioxothiolan-3-yl]-N-isobutyl-ethane-1,2-diamine N-cyclopropyl-N'-[(3S)-1,1-dioxo…

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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 3.69 -46.27 2 4 1 51 275.438 7 ↓
Mid Mid (pH 6-8) 1.14 4.82 -139.54 3 4 2 55 276.446 7 ↓

Analogs

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Popular Name: N-cyclopropyl-N'-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)ethane-1,2-diamine N-cyclopropyl-N'-[(3R)-1,1-dioxo…

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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) 0.00 -0.61 -10.96 1 5 0 59 276.402 8 ↓
Mid Mid (pH 6-8) 0.00 1.38 -44.76 2 5 1 60 277.41 8 ↓
Mid Mid (pH 6-8) 0.00 0.55 -57.06 2 5 1 63 277.41 8 ↓

Analogs

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Popular Name: N-cyclopropyl-N'-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)ethane-1,2-diamine N-cyclopropyl-N'-[(3S)-1,1-dioxo…

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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) 0.00 -0.73 -11.93 1 5 0 59 276.402 8 ↓
Mid Mid (pH 6-8) 0.00 1.42 -45.44 2 5 1 60 277.41 8 ↓
Mid Mid (pH 6-8) 0.00 0.41 -59.64 2 5 1 63 277.41 8 ↓

Analogs

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Popular Name: (2S)-N1-cyclopropyl-N2-[(3R)-1,1-dioxothiolan-3-yl]-N2,3-dimethyl-butane-1,2-diamine (2S)-N1-cyclopropyl-N2-[(3R)-1,1…

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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) 1.12 2.64 -47.87 2 4 1 54 275.438 6 ↓
Hi High (pH 8-9.5) 1.12 1.73 -9.44 1 4 0 49 274.43 6 ↓

Analogs

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Popular Name: (2R)-N1-cyclopropyl-N2-[(3R)-1,1-dioxothiolan-3-yl]-N2,3-dimethyl-butane-1,2-diamine (2R)-N1-cyclopropyl-N2-[(3R)-1,1…

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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) 1.12 2.55 -50.79 2 4 1 54 275.438 6 ↓
Hi High (pH 8-9.5) 1.12 0.88 -10.44 1 4 0 49 274.43 6 ↓

Analogs

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Popular Name: (2S)-N1-cyclopropyl-N2-[(3R)-1,1-dioxothiolan-3-yl]-N2-methyl-propane-1,2-diamine (2S)-N1-cyclopropyl-N2-[(3R)-1,1…

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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) 0.34 1.38 -49.82 2 4 1 54 247.384 5 ↓
Hi High (pH 8-9.5) 0.34 0.12 -10.39 1 4 0 49 246.376 5 ↓

Analogs

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Popular Name: (2R)-N1-cyclopropyl-N2-[(3R)-1,1-dioxothiolan-3-yl]-N2-methyl-propane-1,2-diamine (2R)-N1-cyclopropyl-N2-[(3R)-1,1…

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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) 0.34 1.46 -49.13 2 4 1 54 247.384 5 ↓
Hi High (pH 8-9.5) 0.34 -0.2 -10.54 1 4 0 49 246.376 5 ↓

Analogs

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Popular Name: (2S)-N1-cyclopropyl-N2-[(3R)-1,1-dioxothiolan-3-yl]-N2-methyl-butane-1,2-diamine (2S)-N1-cyclopropyl-N2-[(3R)-1,1…

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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) 0.88 1.87 -47.82 2 4 1 54 261.411 6 ↓
Hi High (pH 8-9.5) 0.88 0.87 -9.72 1 4 0 49 260.403 6 ↓

Analogs

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Popular Name: (2R)-N1-cyclopropyl-N2-[(3R)-1,1-dioxothiolan-3-yl]-N2-methyl-butane-1,2-diamine (2R)-N1-cyclopropyl-N2-[(3R)-1,1…

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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) 0.88 1.11 -47.99 2 4 1 54 261.411 6 ↓
Hi High (pH 8-9.5) 0.88 1.65 -9.82 1 4 0 49 260.403 6 ↓

Parameters Provided:

ring.id = 53713
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

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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 = 53713 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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