UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: ethyl ethyl

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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) 1.51 6.26 -38.54 2 5 1 46 282.408 4 ↓
Hi High (pH 8-9.5) 1.51 3.76 -5.92 1 5 0 45 281.4 4 ↓
Lo Low (pH 4.5-6) 1.51 7.03 -116.75 3 5 2 51 283.416 4 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 1.51 5.61 -38.84 2 5 1 46 282.408 4 ↓
Hi High (pH 8-9.5) 1.51 3.09 -6.68 1 5 0 45 281.4 4 ↓
Lo Low (pH 4.5-6) 1.51 6.63 -118.28 3 5 2 51 283.416 4 ↓

Analogs

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Popular Name: 1-[4-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]-1-piperidyl]ethanone 1-[4-[[(1R,8R)-2,3,5,6,7,8-hexah…

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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) 0.42 5.5 -39.42 2 4 1 37 252.382 2 ↓
Lo Low (pH 4.5-6) 0.42 3.74 -48.12 2 4 1 40 252.382 2 ↓
Lo Low (pH 4.5-6) 0.42 6.23 -118.49 3 4 2 41 253.39 2 ↓

Analogs

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Popular Name: 1-[4-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]-1-piperidyl]ethanone 1-[4-[[(1S,8R)-2,3,5,6,7,8-hexah…

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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) 0.42 4.86 -40.11 2 4 1 37 252.382 2 ↓
Lo Low (pH 4.5-6) 0.42 3.33 -48.76 2 4 1 40 252.382 2 ↓
Lo Low (pH 4.5-6) 0.42 5.83 -118.53 3 4 2 41 253.39 2 ↓

Analogs

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Popular Name: 2-[4-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]-1-piperidyl]-N,N-dimethyl-acetamide 2-[4-[[(1R,8R)-2,3,5,6,7,8-hexah…

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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) -0.03 6.8 -84.93 3 5 2 41 296.459 4 ↓

Analogs

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Popular Name: 2-[4-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]-1-piperidyl]-N,N-dimethyl-acetamide 2-[4-[[(1S,8R)-2,3,5,6,7,8-hexah…

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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) -0.03 6.18 -83.8 3 5 2 41 296.459 4 ↓

Analogs

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Popular Name: (1R,8R)-N-(1-prop-2-ynyl-4-piperidyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1R,8R)-N-(1-prop-2-ynyl-4-piper…

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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) 1.22 7.71 -80.53 3 3 2 21 249.402 3 ↓
Mid Mid (pH 6-8) 1.22 5.43 -33.55 2 3 1 20 248.394 3 ↓

Analogs

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Popular Name: (1S,8R)-N-(1-prop-2-ynyl-4-piperidyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1S,8R)-N-(1-prop-2-ynyl-4-piper…

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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) 1.22 7.09 -79.57 3 3 2 21 249.402 3 ↓
Mid Mid (pH 6-8) 1.22 4.81 -33.2 2 3 1 20 248.394 3 ↓

Analogs

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Popular Name: (1R,8R)-N-[1-(3-methylbut-2-enyl)-4-piperidyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1R,8R)-N-[1-(3-methylbut-2-enyl…

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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) 2.73 6.89 -31.82 2 3 1 20 278.464 4 ↓
Hi High (pH 8-9.5) 2.73 6.68 -33.71 2 3 1 20 278.464 4 ↓

Analogs

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Popular Name: (1S,8R)-N-[1-(3-methylbut-2-enyl)-4-piperidyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1S,8R)-N-[1-(3-methylbut-2-enyl…

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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) 2.73 6.31 -31.52 2 3 1 20 278.464 4 ↓
Hi High (pH 8-9.5) 2.73 6.06 -33.65 2 3 1 20 278.464 4 ↓

Analogs

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Popular Name: 4-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]piperidine-1-carboxamide 4-[[(1R,8R)-2,3,5,6,7,8-hexahydr…

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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) 0.33 2.81 -40.88 4 5 1 63 253.37 2 ↓
Hi High (pH 8-9.5) 0.33 0.31 -9.33 3 5 0 62 252.362 2 ↓
Lo Low (pH 4.5-6) 0.33 3.66 -117.92 5 5 2 67 254.378 2 ↓

Analogs

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Popular Name: 4-[[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]piperidine-1-carboxamide 4-[[(1R,8S)-2,3,5,6,7,8-hexahydr…

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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) 0.33 2.27 -40.66 4 5 1 63 253.37 2 ↓
Hi High (pH 8-9.5) 0.33 -0.3 -9.06 3 5 0 62 252.362 2 ↓
Lo Low (pH 4.5-6) 0.33 3.29 -120.99 5 5 2 67 254.378 2 ↓

Analogs

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Popular Name: 4-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]piperidine-1-carboxamide 4-[[(1S,8R)-2,3,5,6,7,8-hexahydr…

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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) 0.33 2.31 -39.46 4 5 1 63 253.37 2 ↓
Hi High (pH 8-9.5) 0.33 -0.26 -8.38 3 5 0 62 252.362 2 ↓
Lo Low (pH 4.5-6) 0.33 3.35 -121.42 5 5 2 67 254.378 2 ↓

Analogs

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Popular Name: 4-[[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]piperidine-1-carboxamide 4-[[(1S,8S)-2,3,5,6,7,8-hexahydr…

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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) 0.33 2.59 -40.8 4 5 1 63 253.37 2 ↓
Hi High (pH 8-9.5) 0.33 0.02 -9.1 3 5 0 62 252.362 2 ↓
Lo Low (pH 4.5-6) 0.33 3.58 -119.77 5 5 2 67 254.378 2 ↓

Analogs

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Popular Name: (1R,8R)-N-[1-(2,2,2-trifluoroethyl)-4-piperidyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1R,8R)-N-[1-(2,2,2-trifluoroeth…

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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) 1.98 5.36 -33.9 2 3 1 20 292.369 4 ↓
Mid Mid (pH 6-8) 1.98 7.47 -84.13 3 3 2 21 293.377 4 ↓

Analogs

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Popular Name: (1R,8S)-N-[1-(2,2,2-trifluoroethyl)-4-piperidyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1R,8S)-N-[1-(2,2,2-trifluoroeth…

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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) 1.98 4.83 -33.56 2 3 1 20 292.369 4 ↓
Mid Mid (pH 6-8) 1.98 6.93 -84 3 3 2 21 293.377 4 ↓

Analogs

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Popular Name: (1S,8R)-N-[1-(2,2,2-trifluoroethyl)-4-piperidyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1S,8R)-N-[1-(2,2,2-trifluoroeth…

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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) 1.98 4.85 -32.68 2 3 1 20 292.369 4 ↓
Mid Mid (pH 6-8) 1.98 6.95 -83.57 3 3 2 21 293.377 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8S)-N-[1-(2,2,2-trifluoroethyl)-4-piperidyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1S,8S)-N-[1-(2,2,2-trifluoroeth…

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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) 1.98 5.13 -33.91 2 3 1 20 292.369 4 ↓
Mid Mid (pH 6-8) 1.98 7.23 -83.83 3 3 2 21 293.377 4 ↓

Parameters Provided:

ring.id = 564848
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 = 564848 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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