UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[(3S)-3-ethyl-3-piperidyl]-N-(3-furylmethyl)-N-methyl-methanamine 1-[(3S)-3-ethyl-3-piperidyl]-N-(…

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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) 1.47 4.92 -37.47 2 3 1 33 237.367 5 ↓
Mid Mid (pH 6-8) 1.47 6.79 -103.28 3 3 2 34 238.375 5 ↓

Analogs

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Popular Name: 1-[(3R)-3-ethyl-3-piperidyl]-N-(3-furylmethyl)-N-methyl-methanamine 1-[(3R)-3-ethyl-3-piperidyl]-N-(…

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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) 1.47 5.3 -37.47 2 3 1 33 237.367 5 ↓
Mid Mid (pH 6-8) 1.47 6.77 -106.1 3 3 2 34 238.375 5 ↓

Analogs

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Popular Name: N-(3-furylmethyl)-N-methyl-1-[(3S)-3-methyl-3-piperidyl]methanamine N-(3-furylmethyl)-N-methyl-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) 1.14 4.46 -39.25 2 3 1 33 223.34 4 ↓
Mid Mid (pH 6-8) 1.14 6.19 -98.31 3 3 2 34 224.348 4 ↓

Analogs

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Popular Name: N-(3-furylmethyl)-N-methyl-1-[(3R)-3-methyl-3-piperidyl]methanamine N-(3-furylmethyl)-N-methyl-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) 1.14 4.56 -39.32 2 3 1 33 223.34 4 ↓
Mid Mid (pH 6-8) 1.14 6.41 -98.05 3 3 2 34 224.348 4 ↓

Analogs

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Popular Name: N-(3-furylmethyl)-N-methyl-1-[(3S)-3-propyl-3-piperidyl]methanamine N-(3-furylmethyl)-N-methyl-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) 2.03 5.69 -37.72 2 3 1 33 251.394 6 ↓
Mid Mid (pH 6-8) 2.03 7.54 -104.96 3 3 2 34 252.402 6 ↓

Analogs

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Popular Name: N-(3-furylmethyl)-N-methyl-1-[(3R)-3-propyl-3-piperidyl]methanamine N-(3-furylmethyl)-N-methyl-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) 2.03 5.89 -38.18 2 3 1 33 251.394 6 ↓
Mid Mid (pH 6-8) 2.03 7.61 -111.38 3 3 2 34 252.402 6 ↓

Analogs

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Popular Name: 1-[(3S)-3-ethyl-3-piperidyl]-N-methyl-N-[(2-methyl-3-furyl)methyl]methanamine 1-[(3S)-3-ethyl-3-piperidyl]-N-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) 1.70 5.91 -37.68 2 3 1 33 251.394 5 ↓
Mid Mid (pH 6-8) 1.70 7.61 -104.16 3 3 2 34 252.402 5 ↓

Analogs

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Popular Name: 1-[(3R)-3-ethyl-3-piperidyl]-N-methyl-N-[(2-methyl-3-furyl)methyl]methanamine 1-[(3R)-3-ethyl-3-piperidyl]-N-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) 1.70 6.03 -38 2 3 1 33 251.394 5 ↓
Mid Mid (pH 6-8) 1.70 7.57 -107.59 3 3 2 34 252.402 5 ↓

Analogs

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

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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) 1.36 5.33 -40.61 2 3 1 33 237.367 4 ↓
Mid Mid (pH 6-8) 1.36 7.12 -99.36 3 3 2 34 238.375 4 ↓

Analogs

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

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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) 1.36 5.26 -41.51 2 3 1 33 237.367 4 ↓
Mid Mid (pH 6-8) 1.36 7.06 -100.22 3 3 2 34 238.375 4 ↓

Analogs

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Popular Name: N-methyl-N-[(2-methyl-3-furyl)methyl]-1-[(3S)-3-propyl-3-piperidyl]methanamine N-methyl-N-[(2-methyl-3-furyl)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) 2.25 8.32 -40.7 2 3 1 33 265.421 6 ↓
Mid Mid (pH 6-8) 2.25 8.42 -100.74 3 3 2 34 266.429 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[(2-methyl-3-furyl)methyl]-1-[(3R)-3-propyl-3-piperidyl]methanamine N-methyl-N-[(2-methyl-3-furyl)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) 2.25 6.79 -38.06 2 3 1 33 265.421 6 ↓
Mid Mid (pH 6-8) 2.25 8.32 -109.28 3 3 2 34 266.429 6 ↓

Parameters Provided:

ring.id = 293631
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 = 293631 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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