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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-(1,3-benzodioxol-5-yloxymethyl)aniline 4-(1,3-benzodioxol-5-yloxymethyl…

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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) 2.56 -1.53 -7.62 2 4 0 54 243.262 3 ↓

Analogs

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Popular Name: 3-(1,3-benzodioxol-5-yloxymethyl)benzoic 3-(1,3-benzodioxol-5-yloxymethyl…

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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) 3.37 0.1 -55.96 0 5 -1 68 271.248 4 ↓

Analogs

42873779
42873779
42877011
42877011

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Popular Name: 2-(1,3-benzodioxol-5-yloxymethyl)benzonitrile 2-(1,3-benzodioxol-5-yloxymethyl…

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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) 3.19 1.9 -8.08 0 4 0 51 253.257 3 ↓

Analogs

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Popular Name: 2-(1,3-benzodioxol-5-yloxymethyl)-3-bromo-aniline 2-(1,3-benzodioxol-5-yloxymethyl…

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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) 3.68 4.93 -7.6 2 4 0 54 322.158 3 ↓

Analogs

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Popular Name: 5-[(2-chloro-5-nitro-phenyl)methoxy]-1,3-benzodioxole 5-[(2-chloro-5-nitro-phenyl)meth…

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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) 4.04 7.72 -10.15 0 6 0 74 307.689 4 ↓

Analogs

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Popular Name: 3-(1,3-benzodioxol-5-yloxymethyl)-4-ethoxy-aniline 3-(1,3-benzodioxol-5-yloxymethyl…

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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 4.69 -7.43 2 5 0 63 287.315 5 ↓

Analogs

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Popular Name: 4-(1,3-benzodioxol-5-yloxymethyl)benzohydrazide 4-(1,3-benzodioxol-5-yloxymethyl…

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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 -15 3 6 0 83 286.287 4 ↓

Analogs

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Popular Name: 5-[(2-fluorophenyl)methoxy]-1,3-benzodioxole 5-[(2-fluorophenyl)methoxy]-1,3-…

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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) 3.60 6.59 -6.27 0 3 0 28 246.237 3 ↓

Analogs

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Popular Name: 5-(o-tolylmethoxy)-1,3-benzodioxole 5-(o-tolylmethoxy)-1,3-benzodioxole

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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) 3.88 7.11 -7.16 0 3 0 28 242.274 3 ↓

Analogs

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Popular Name: N-[(6-benzyloxy-1,3-benzodioxol-5-yl)methyl]propan-2-amine N-[(6-benzyloxy-1,3-benzodioxol-…

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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) 3.64 7.78 -37.19 2 4 1 44 300.378 6 ↓

Analogs

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Popular Name: (2S)-1-(6-benzyloxy-1,3-benzodioxol-5-yl)butan-2-amine (2S)-1-(6-benzyloxy-1,3-benzodio…

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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) 3.33 6.79 -43.26 3 4 1 55 300.378 6 ↓

Analogs

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Popular Name: (2R)-1-(6-benzyloxy-1,3-benzodioxol-5-yl)butan-2-amine (2R)-1-(6-benzyloxy-1,3-benzodio…

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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) 3.33 7.21 -39.88 3 4 1 55 300.378 6 ↓

Analogs

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Popular Name: 3-amino-4-(1,3-benzodioxol-5-yloxymethyl)benzamide 3-amino-4-(1,3-benzodioxol-5-ylo…

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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) 1.71 1.27 -13.29 4 6 0 97 286.287 4 ↓

Analogs

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Popular Name: 5-[(4-bromo-2-fluoro-phenyl)methoxy]-1,3-benzodioxole 5-[(4-bromo-2-fluoro-phenyl)meth…

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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 7.22 -5.61 0 3 0 28 325.133 3 ↓

Analogs

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Popular Name: 6-[(2-fluorophenyl)methoxy]-1,3-benzodioxole-5-carboxylic 6-[(2-fluorophenyl)methoxy]-1,3-…

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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) 3.52 7.8 -50.93 0 5 -1 68 289.238 4 ↓

Analogs

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Popular Name: 6-[(4-chlorophenyl)methoxy]-1,3-benzodioxole-5-carboxylic 6-[(4-chlorophenyl)methoxy]-1,3-…

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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 8.29 -51.42 0 5 -1 68 305.693 4 ↓

Analogs

42256122
42256122

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Popular Name: 6-benzyloxy-1,3-benzodioxole-5-carboxylic 6-benzyloxy-1,3-benzodioxole-5-c…

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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) 3.40 7.77 -53.18 0 5 -1 68 271.248 4 ↓

Analogs

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Popular Name: 6-[(4-bromophenyl)methoxy]-1,3-benzodioxole-5-carboxylic 6-[(4-bromophenyl)methoxy]-1,3-b…

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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) 4.21 8.39 -51.34 0 5 -1 68 350.144 4 ↓

Analogs

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Popular Name: 6-[(3-chlorophenyl)methoxy]-1,3-benzodioxole-5-carboxylic 6-[(3-chlorophenyl)methoxy]-1,3-…

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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) 4.05 8.28 -52.31 0 5 -1 68 305.693 4 ↓

Analogs

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Popular Name: 6-[(2-chlorophenyl)methoxy]-1,3-benzodioxole-5-carboxylic 6-[(2-chlorophenyl)methoxy]-1,3-…

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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) 4.03 8.22 -50.79 0 5 -1 68 305.693 4 ↓

Analogs

42875924
42875924
42875935
42875935
42876055
42876055

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Popular Name: 6-[(4-fluorophenyl)methoxy]-1,3-benzodioxole-5-carboxylic 6-[(4-fluorophenyl)methoxy]-1,3-…

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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) 3.56 7.83 -51.71 0 5 -1 68 289.238 4 ↓

Analogs

42256096
42256096

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Popular Name: 6-(p-tolylmethoxy)-1,3-benzodioxole-5-carboxylic 6-(p-tolylmethoxy)-1,3-benzodiox…

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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) 3.85 8.44 -53.39 0 5 -1 68 285.275 4 ↓

Analogs

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Popular Name: 6-[(3-fluorophenyl)methoxy]-1,3-benzodioxole-5-carboxylic 6-[(3-fluorophenyl)methoxy]-1,3-…

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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) 3.54 7.83 -52.91 0 5 -1 68 289.238 4 ↓

Analogs

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Popular Name: 6-(o-tolylmethoxy)-1,3-benzodioxole-5-carboxylic 6-(o-tolylmethoxy)-1,3-benzodiox…

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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) 3.80 8.32 -54.82 0 5 -1 68 285.275 4 ↓

Analogs

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Popular Name: 6-[(2-bromophenyl)methoxy]-1,3-benzodioxole-5-carboxylic 6-[(2-bromophenyl)methoxy]-1,3-b…

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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) 4.16 8.32 -50.67 0 5 -1 68 350.144 4 ↓

Analogs

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Popular Name: 6-[(3-bromophenyl)methoxy]-1,3-benzodioxole-5-carboxylic 6-[(3-bromophenyl)methoxy]-1,3-b…

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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) 4.18 8.38 -52.28 0 5 -1 68 350.144 4 ↓

Analogs

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Popular Name: 6-(m-tolylmethoxy)-1,3-benzodioxole-5-carboxylic 6-(m-tolylmethoxy)-1,3-benzodiox…

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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 8.43 -53.49 0 5 -1 68 285.275 4 ↓

Parameters Provided:

ring.id = 44840
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 = 44840 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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