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Analogs

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Popular Name: N'-cyclohexyl-N-methyl-N-(p-tolylmethyl)propane-1,3-diamine N'-cyclohexyl-N-methyl-N-(p-toly…

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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) 4.15 8.63 -38.55 2 2 1 20 275.46 7 ↓
Mid Mid (pH 6-8) 4.15 10.96 -108.03 3 2 2 21 276.468 7 ↓

Analogs

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Popular Name: N'-cyclohexyl-N-[(3-fluorophenyl)methyl]-N-methyl-propane-1,3-diamine N'-cyclohexyl-N-[(3-fluorophenyl…

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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) 3.84 8.04 -40.5 2 2 1 20 279.423 7 ↓
Lo Low (pH 4.5-6) 3.84 10.35 -113.03 3 2 2 21 280.431 7 ↓

Analogs

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Popular Name: N-benzyl-N'-cyclohexyl-N-ethyl-propane-1,3-diamine N-benzyl-N'-cyclohexyl-N-ethyl-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) 4.08 8.87 -37.67 2 2 1 20 275.46 8 ↓
Mid Mid (pH 6-8) 4.08 11 -104.45 3 2 2 21 276.468 8 ↓

Analogs

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Popular Name: N-[(3-chlorophenyl)methyl]-N'-cyclohexyl-N-methyl-propane-1,3-diamine N-[(3-chlorophenyl)methyl]-N'-cy…

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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) 4.36 8.48 -39.58 2 2 1 20 295.878 7 ↓
Lo Low (pH 4.5-6) 4.36 10.82 -111.94 3 2 2 21 296.886 7 ↓

Analogs

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Popular Name: N'-cyclohexyl-N-[(4-methoxyphenyl)methyl]-N-methyl-propane-1,3-diamine N'-cyclohexyl-N-[(4-methoxypheny…

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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) 3.76 7.27 -40.34 2 3 1 29 291.459 8 ↓
Mid Mid (pH 6-8) 3.76 9.6 -111.49 3 3 2 30 292.467 8 ↓

Analogs

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Popular Name: N'-cyclohexyl-N-[(2-methoxyphenyl)methyl]-N-methyl-propane-1,3-diamine N'-cyclohexyl-N-[(2-methoxypheny…

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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) 3.71 7.53 -38.75 2 3 1 29 291.459 8 ↓
Mid Mid (pH 6-8) 3.71 9.87 -104.33 3 3 2 30 292.467 8 ↓

Analogs

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Popular Name: N'-cyclohexyl-N-[(2-fluorophenyl)methyl]-N-methyl-propane-1,3-diamine N'-cyclohexyl-N-[(2-fluorophenyl…

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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) 3.82 7.86 -39.11 2 2 1 20 279.423 7 ↓
Mid Mid (pH 6-8) 3.82 10.2 -105.75 3 2 2 21 280.431 7 ↓

Analogs

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Popular Name: N'-cyclohexyl-N-methyl-N-(o-tolylmethyl)propane-1,3-diamine N'-cyclohexyl-N-methyl-N-(o-toly…

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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) 4.10 8.68 -39.34 2 2 1 20 275.46 7 ↓
Mid Mid (pH 6-8) 4.10 10.93 -109.18 3 2 2 21 276.468 7 ↓

Analogs

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Popular Name: N-[(4-chlorophenyl)methyl]-N'-cyclohexyl-N-methyl-propane-1,3-diamine N-[(4-chlorophenyl)methyl]-N'-cy…

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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) 4.38 8.49 -39.74 2 2 1 20 295.878 7 ↓
Lo Low (pH 4.5-6) 4.38 10.82 -113.56 3 2 2 21 296.886 7 ↓

Analogs

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Popular Name: N-[(2-chlorophenyl)methyl]-N'-cyclohexyl-N-methyl-propane-1,3-diamine N-[(2-chlorophenyl)methyl]-N'-cy…

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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) 4.33 8.56 -37.52 2 2 1 20 295.878 7 ↓
Lo Low (pH 4.5-6) 4.33 10.81 -103.3 3 2 2 21 296.886 7 ↓

Analogs

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Popular Name: N'-cyclohexyl-N-[(3-methoxyphenyl)methyl]-N-methyl-propane-1,3-diamine N'-cyclohexyl-N-[(3-methoxypheny…

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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) 3.73 7.27 -40.17 2 3 1 29 291.459 8 ↓
Mid Mid (pH 6-8) 3.73 9.58 -109.52 3 3 2 30 292.467 8 ↓

Analogs

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Popular Name: N'-cyclohexyl-N-[(4-fluorophenyl)methyl]-N-methyl-propane-1,3-diamine N'-cyclohexyl-N-[(4-fluorophenyl…

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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) 3.87 8.04 -40.61 2 2 1 20 279.423 7 ↓
Mid Mid (pH 6-8) 3.87 10.35 -114.73 3 2 2 21 280.431 7 ↓

Analogs

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Popular Name: N'-cyclohexyl-N-methyl-N-(m-tolylmethyl)propane-1,3-diamine N'-cyclohexyl-N-methyl-N-(m-toly…

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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) 4.13 8.63 -38.62 2 2 1 20 275.46 7 ↓
Mid Mid (pH 6-8) 4.13 10.96 -108.35 3 2 2 21 276.468 7 ↓

Analogs

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Popular Name: (1S,2R)-2-[3-[benzyl(methyl)amino]propylamino]cyclohexanecarbonitrile (1S,2R)-2-[3-[benzyl(methyl)amin…

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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) 3.35 9.23 -43.86 2 3 1 40 286.443 7 ↓
Mid Mid (pH 6-8) 3.35 7.98 -49.11 2 3 1 44 286.443 7 ↓
Lo Low (pH 4.5-6) 3.35 10.29 -119.21 3 3 2 45 287.451 7 ↓

Analogs

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Popular Name: (1S,2S)-2-[3-[benzyl(methyl)amino]propylamino]cyclohexanecarbonitrile (1S,2S)-2-[3-[benzyl(methyl)amin…

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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) 3.35 9.5 -40.5 2 3 1 40 286.443 7 ↓
Mid Mid (pH 6-8) 3.35 8.19 -44.76 2 3 1 44 286.443 7 ↓
Lo Low (pH 4.5-6) 3.35 10.51 -114.39 3 3 2 45 287.451 7 ↓

Analogs

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Popular Name: N-benzyl-N'-[(1R,3S)-3-methoxycyclohexyl]-N-methyl-propane-1,3-diamine N-benzyl-N'-[(1R,3S)-3-methoxycy…

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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 6.97 -41.4 2 3 1 29 291.459 8 ↓
Mid Mid (pH 6-8) 2.93 9.28 -111.85 3 3 2 30 292.467 8 ↓

Analogs

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Popular Name: N-benzyl-N'-[(1S,3S)-3-methoxycyclohexyl]-N-methyl-propane-1,3-diamine N-benzyl-N'-[(1S,3S)-3-methoxycy…

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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 7.11 -38.74 2 3 1 29 291.459 8 ↓
Mid Mid (pH 6-8) 2.93 9.43 -108.03 3 3 2 30 292.467 8 ↓

Analogs

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Popular Name: 2-bromo-6-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]phenol 2-bromo-6-[[3-[cyclohexyl(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) 4.20 6.87 -36.05 3 3 1 37 356.328 7 ↓
Hi High (pH 8-9.5) 4.20 7.63 -52.12 2 3 0 40 355.32 7 ↓
Hi High (pH 8-9.5) 4.20 6.72 -31.92 2 3 0 43 355.32 7 ↓

Analogs

37877446
37877446
37877447
37877447

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Popular Name: N-benzyl-N'-[(1R,2S)-2-methoxycyclohexyl]-N-methyl-propane-1,3-diamine N-benzyl-N'-[(1R,2S)-2-methoxycy…

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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) 3.17 7.22 -38.33 2 3 1 29 291.459 8 ↓
Hi High (pH 8-9.5) 3.17 8.31 -37.22 2 3 1 26 291.459 8 ↓

Analogs

37877446
37877446
37877447
37877447

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Popular Name: N-benzyl-N'-[(1S,2S)-2-methoxycyclohexyl]-N-methyl-propane-1,3-diamine N-benzyl-N'-[(1S,2S)-2-methoxycy…

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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) 3.17 7.1 -36.78 2 3 1 29 291.459 8 ↓
Hi High (pH 8-9.5) 3.17 8.18 -36.81 2 3 1 26 291.459 8 ↓

Parameters Provided:

ring.id = 68897
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 = 68897 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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