UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[3-(azocan-1-ylmethyl)-2-furyl]-N-methyl-methanamine 1-[3-(azocan-1-ylmethyl)-2-furyl…

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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) 2.40 7.6 -102.86 3 3 2 34 238.375 4 ↓
Hi High (pH 8-9.5) 2.40 6.26 -38.24 2 3 1 33 237.367 4 ↓

Analogs

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Popular Name: N-[[3-(azocan-1-ylmethyl)-2-furyl]methyl]ethanamine N-[[3-(azocan-1-ylmethyl)-2-fury…

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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) 2.78 8.46 -103.16 3 3 2 34 252.402 5 ↓
Hi High (pH 8-9.5) 2.78 7.11 -37.07 2 3 1 33 251.394 5 ↓

Analogs

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Popular Name: N-[[3-(azocan-1-ylmethyl)-2-furyl]methyl]propan-1-amine N-[[3-(azocan-1-ylmethyl)-2-fury…

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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 9.21 -105.01 3 3 2 34 266.429 6 ↓
Hi High (pH 8-9.5) 3.28 7.87 -37.84 2 3 1 33 265.421 6 ↓

Analogs

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Popular Name: N-[[3-(azocan-1-ylmethyl)-2-furyl]methyl]propan-2-amine N-[[3-(azocan-1-ylmethyl)-2-fury…

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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) 3.08 8.98 -100.82 3 3 2 34 266.429 5 ↓
Hi High (pH 8-9.5) 3.08 7.64 -35.2 2 3 1 33 265.421 5 ↓

Analogs

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Popular Name: [3-(azocan-1-ylmethyl)-2-furyl]methanamine [3-(azocan-1-ylmethyl)-2-furyl]m…

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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) 2.03 5.73 -108.91 4 3 2 45 224.348 3 ↓
Hi High (pH 8-9.5) 2.03 4.38 -43.81 3 3 1 44 223.34 3 ↓

Analogs

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Popular Name: [4-(azocan-1-ylmethyl)-5-methyl-2-furyl]methanamine [4-(azocan-1-ylmethyl)-5-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) 2.25 6.57 -94.39 4 3 2 45 238.375 3 ↓
Hi High (pH 8-9.5) 2.25 5.24 -42.69 3 3 1 44 237.367 3 ↓

Analogs

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Popular Name: 1-[4-(azocan-1-ylmethyl)-5-methyl-2-furyl]-N-methyl-methanamine 1-[4-(azocan-1-ylmethyl)-5-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) 2.62 8.45 -89.52 3 3 2 34 252.402 4 ↓
Hi High (pH 8-9.5) 2.62 7.11 -37.21 2 3 1 33 251.394 4 ↓

Analogs

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Popular Name: N-[[4-(azocan-1-ylmethyl)-5-methyl-2-furyl]methyl]ethanamine N-[[4-(azocan-1-ylmethyl)-5-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) 3.00 9.29 -89.26 3 3 2 34 266.429 5 ↓
Hi High (pH 8-9.5) 3.00 7.95 -36.35 2 3 1 33 265.421 5 ↓

Analogs

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Popular Name: N-[[4-(azocan-1-ylmethyl)-5-methyl-2-furyl]methyl]propan-1-amine N-[[4-(azocan-1-ylmethyl)-5-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) 3.50 10.04 -90.77 3 3 2 34 280.456 6 ↓
Hi High (pH 8-9.5) 3.50 8.7 -37.1 2 3 1 33 279.448 6 ↓

Analogs

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Popular Name: N-[[4-(azocan-1-ylmethyl)-5-methyl-2-furyl]methyl]propan-2-amine N-[[4-(azocan-1-ylmethyl)-5-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) 3.30 9.82 -88.69 3 3 2 34 280.456 5 ↓
Hi High (pH 8-9.5) 3.30 8.48 -34.85 2 3 1 33 279.448 5 ↓

Analogs

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Popular Name: N-[[4-(azocan-1-ylmethyl)-5-methyl-2-furyl]methyl]-2-methyl-propan-2-amine N-[[4-(azocan-1-ylmethyl)-5-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) 3.81 10.24 -87.33 3 3 2 34 294.483 5 ↓
Hi High (pH 8-9.5) 3.81 8.9 -32.79 2 3 1 33 293.475 5 ↓

Analogs

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Popular Name: N-[[4-(azocan-1-ylmethyl)-5-methyl-2-furyl]methyl]-2-methyl-propan-1-amine N-[[4-(azocan-1-ylmethyl)-5-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) 3.75 10.75 -91.18 3 3 2 34 294.483 6 ↓
Hi High (pH 8-9.5) 3.75 9.41 -37.1 2 3 1 33 293.475 6 ↓

Analogs

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Popular Name: N-[[3-(azocan-1-ylmethyl)-2-furyl]methyl]-2-methyl-propan-1-amine N-[[3-(azocan-1-ylmethyl)-2-fury…

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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) 3.53 9.91 -106.25 3 3 2 34 280.456 6 ↓
Hi High (pH 8-9.5) 3.53 8.56 -37.59 2 3 1 33 279.448 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-(azocan-1-ylmethyl)-2-furyl]methyl]-2-methyl-propan-2-amine N-[[3-(azocan-1-ylmethyl)-2-fury…

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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 9.41 -99.94 3 3 2 34 280.456 5 ↓
Hi High (pH 8-9.5) 3.59 8.06 -33.54 2 3 1 33 279.448 5 ↓

Parameters Provided:

ring.id = 175365
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 = 175365 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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