UCSF
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Analogs

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Popular Name: 1-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-2,5-dimethyl-pyrrole-3-carboxylic 1-[(1R,8R)-2,3,5,6,7,8-hexahydro…

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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) 1.40 8.5 -85.1 1 4 0 49 248.326 2 ↓
Hi High (pH 8-9.5) 1.40 6.07 -56.42 0 4 -1 48 247.318 2 ↓

Analogs

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Popular Name: 1-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-2,5-dimethyl-pyrrole-3-carboxylic 1-[(1S,8R)-2,3,5,6,7,8-hexahydro…

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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) 1.40 8.52 -84.04 1 4 0 49 248.326 2 ↓
Hi High (pH 8-9.5) 1.40 6.01 -55.35 0 4 -1 48 247.318 2 ↓

Analogs

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Popular Name: 1-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-2,5-dimethyl-pyrrole-3-carbaldehyde 1-[(1R,8R)-2,3,5,6,7,8-hexahydro…

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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) 1.62 7.68 -50.74 1 3 1 26 233.335 2 ↓
Hi High (pH 8-9.5) 1.62 5.26 -9.12 0 3 0 25 232.327 2 ↓

Analogs

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Popular Name: 1-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-2,5-dimethyl-pyrrole-3-carbaldehyde 1-[(1S,8R)-2,3,5,6,7,8-hexahydro…

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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) 1.62 7.71 -48.06 1 3 1 26 233.335 2 ↓
Hi High (pH 8-9.5) 1.62 5.2 -9.58 0 3 0 25 232.327 2 ↓

Analogs

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Popular Name: 2-chloro-1-[1-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-2,5-dimethyl-pyrrol-3-yl]ethanone 2-chloro-1-[1-[(1R,8R)-2,3,5,6,7…

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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) 1.96 9.16 -45.3 1 3 1 26 281.807 3 ↓
Hi High (pH 8-9.5) 1.96 6.74 -7.31 0 3 0 25 280.799 3 ↓

Analogs

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Popular Name: 2-chloro-1-[1-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-2,5-dimethyl-pyrrol-3-yl]ethanone 2-chloro-1-[1-[(1S,8R)-2,3,5,6,7…

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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) 1.96 9.19 -45.44 1 3 1 26 281.807 3 ↓
Hi High (pH 8-9.5) 1.96 6.69 -6.86 0 3 0 25 280.799 3 ↓

Analogs

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Popular Name: (2R)-2-chloro-1-[1-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-2,5-dimethyl-pyrrol-3-yl]propa (2R)-2-chloro-1-[1-[(1R,8R)-2,3,…

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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) 2.32 9.56 -43.1 1 3 1 26 295.834 3 ↓
Hi High (pH 8-9.5) 2.32 7.13 -5.23 0 3 0 25 294.826 3 ↓

Analogs

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Popular Name: (2R)-2-chloro-1-[1-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-2,5-dimethyl-pyrrol-3-yl]propa (2R)-2-chloro-1-[1-[(1S,8R)-2,3,…

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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) 2.32 9.59 -42.66 1 3 1 26 295.834 3 ↓
Hi High (pH 8-9.5) 2.32 7.08 -4.91 0 3 0 25 294.826 3 ↓

Analogs

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Popular Name: 2-amino-1-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-4,5-dimethyl-pyrrole-3-carbonitrile 2-amino-1-[(1R,8R)-2,3,5,6,7,8-h…

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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) 1.35 7.52 -49.61 3 4 1 59 245.35 1 ↓
Hi High (pH 8-9.5) 1.35 5.07 -7.48 2 4 0 58 244.342 1 ↓

Analogs

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Popular Name: 2-amino-1-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-4,5-dimethyl-pyrrole-3-carbonitrile 2-amino-1-[(1S,8R)-2,3,5,6,7,8-h…

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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) 1.35 7.61 -47.54 3 4 1 59 245.35 1 ↓
Hi High (pH 8-9.5) 1.35 5.11 -7.26 2 4 0 58 244.342 1 ↓

Analogs

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Popular Name: 1-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]pyrrole-2-carbaldehyde 1-[(1R,8R)-2,3,5,6,7,8-hexahydro…

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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) 1.49 6.77 -47.12 1 3 1 26 205.281 2 ↓
Hi High (pH 8-9.5) 1.49 4.34 -6.6 0 3 0 25 204.273 2 ↓

Analogs

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Popular Name: 1-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]pyrrole-2-carbaldehyde 1-[(1S,8R)-2,3,5,6,7,8-hexahydro…

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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) 1.49 6.77 -46.81 1 3 1 26 205.281 2 ↓
Hi High (pH 8-9.5) 1.49 4.26 -6.52 0 3 0 25 204.273 2 ↓

Analogs

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Popular Name: 1-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]pyrrole-2-carboxylic 1-[(1R,8R)-2,3,5,6,7,8-hexahydro…

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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) 1.27 7.6 -62.61 1 4 0 49 220.272 2 ↓
Hi High (pH 8-9.5) 1.27 5.18 -52.54 0 4 -1 48 219.264 2 ↓

Analogs

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Popular Name: 1-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]pyrrole-2-carboxylic 1-[(1S,8R)-2,3,5,6,7,8-hexahydro…

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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) 1.27 7.6 -65.93 1 4 0 49 220.272 2 ↓
Hi High (pH 8-9.5) 1.27 5.1 -48.81 0 4 -1 48 219.264 2 ↓

Analogs

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Popular Name: (1R,8R)-1-(2,5-dimethylpyrrol-1-yl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (1R,8R)-1-(2,5-dimethylpyrrol-1-…

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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) 1.90 7.98 -39.66 1 2 1 9 205.325 1 ↓
Hi High (pH 8-9.5) 1.90 5.55 -3.23 0 2 0 8 204.317 1 ↓

Analogs

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Popular Name: (1S,8R)-1-(2,5-dimethylpyrrol-1-yl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (1S,8R)-1-(2,5-dimethylpyrrol-1-…

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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) 1.90 8.02 -38.47 1 2 1 9 205.325 1 ↓
Hi High (pH 8-9.5) 1.90 5.51 -3.41 0 2 0 8 204.317 1 ↓

Analogs

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Popular Name: (1R,8R)-1-pyrrol-1-yl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (1R,8R)-1-pyrrol-1-yl-2,3,5,6,7,…

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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) 1.46 7.32 -38.02 1 2 1 9 177.271 1 ↓
Hi High (pH 8-9.5) 1.46 4.9 -2.44 0 2 0 8 176.263 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8R)-1-pyrrol-1-yl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (1S,8R)-1-pyrrol-1-yl-2,3,5,6,7,…

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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) 1.46 7.29 -37.26 1 2 1 9 177.271 1 ↓
Hi High (pH 8-9.5) 1.46 4.79 -3.01 0 2 0 8 176.263 1 ↓

Parameters Provided:

ring.id = 588405
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 = 588405 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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