UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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Popular Name: (2S)-2-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]cycloheptanone (2S)-2-[[(2R)-2-ethylpyrrolidin-…

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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) 3.07 8.33 -30.35 1 2 1 22 224.368 3 ↓

Analogs

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Popular Name: (2S)-2-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]cycloheptanone (2S)-2-[[(2S)-2-ethylpyrrolidin-…

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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) 3.07 8.96 -32.01 1 2 1 22 224.368 3 ↓

Analogs

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Popular Name: (2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]cycloheptanone (2S)-2-[[(2R)-2-methylpyrrolidin…

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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) 2.53 8.17 -35.2 1 2 1 22 210.341 2 ↓
Hi High (pH 8-9.5) 2.53 5.68 -3.81 0 2 0 20 209.333 2 ↓

Analogs

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Popular Name: (2S)-2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]cycloheptanone (2S)-2-[[(2S)-2-methylpyrrolidin…

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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) 2.53 8.12 -32.14 1 2 1 22 210.341 2 ↓
Hi High (pH 8-9.5) 2.53 6.21 -5.32 0 2 0 20 209.333 2 ↓

Analogs

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Popular Name: (2R)-2-(pyrrolidin-1-ylmethyl)cycloheptanone (2R)-2-(pyrrolidin-1-ylmethyl)cy…

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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) 2.20 7.49 -36.73 1 2 1 22 196.314 2 ↓
Hi High (pH 8-9.5) 2.20 4.84 -3.86 0 2 0 20 195.306 2 ↓

Analogs

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Popular Name: (2S)-2-(pyrrolidin-1-ylmethyl)cycloheptanone (2S)-2-(pyrrolidin-1-ylmethyl)cy…

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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) 2.20 7.6 -32.99 1 2 1 22 196.314 2 ↓
Hi High (pH 8-9.5) 2.20 5.43 -5.56 0 2 0 20 195.306 2 ↓

Analogs

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Popular Name: (2S)-2-[[(3R)-3-methylpyrrolidin-1-yl]methyl]cycloheptanone (2S)-2-[[(3R)-3-methylpyrrolidin…

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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) 2.68 8.13 -33.24 1 2 1 22 210.341 2 ↓

Analogs

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Popular Name: (2S)-2-[[(3S)-3-methylpyrrolidin-1-yl]methyl]cycloheptanone (2S)-2-[[(3S)-3-methylpyrrolidin…

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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) 2.68 8.14 -33.47 1 2 1 22 210.341 2 ↓

Analogs

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Popular Name: (2R)-2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cycloheptanone (2R)-2-[[(2R)-2-(hydroxymethyl)p…

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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) 1.56 4.87 -34.46 2 3 1 42 226.34 3 ↓
Hi High (pH 8-9.5) 1.56 2.92 -5.5 1 3 0 41 225.332 3 ↓

Analogs

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Popular Name: (2S)-2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cycloheptanone (2S)-2-[[(2R)-2-(hydroxymethyl)p…

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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) 1.56 4.96 -31.61 2 3 1 42 226.34 3 ↓
Hi High (pH 8-9.5) 1.56 3.1 -6.76 1 3 0 41 225.332 3 ↓

Analogs

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Popular Name: (2R)-2-[[(2R)-2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]cycloheptanone (2R)-2-[[(2R)-2-(3-hydroxypropyl…

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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) 2.10 6.34 -38.12 2 3 1 42 254.394 5 ↓
Hi High (pH 8-9.5) 2.10 4.54 -7.02 1 3 0 41 253.386 5 ↓

Analogs

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Popular Name: (2S)-2-[[(2R)-2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]cycloheptanone (2S)-2-[[(2R)-2-(3-hydroxypropyl…

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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) 2.10 6.4 -34.84 2 3 1 42 254.394 5 ↓
Hi High (pH 8-9.5) 2.10 4.76 -7.37 1 3 0 41 253.386 5 ↓

Analogs

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Popular Name: (2S)-2-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]cycloheptanone (2S)-2-[[(3R)-3-(dimethylamino)p…

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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) 1.95 6.44 -36.43 1 3 1 25 239.383 3 ↓
Hi High (pH 8-9.5) 1.95 4.03 -5.74 0 3 0 24 238.375 3 ↓
Lo Low (pH 4.5-6) 1.95 8.61 -104.19 2 3 2 26 240.391 3 ↓

Analogs

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Popular Name: (2S)-2-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]cycloheptanone (2S)-2-[[(3S)-3-(dimethylamino)p…

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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) 1.95 6.45 -35.88 1 3 1 25 239.383 3 ↓
Hi High (pH 8-9.5) 1.95 4.07 -6.09 0 3 0 24 238.375 3 ↓
Lo Low (pH 4.5-6) 1.95 8.63 -104.04 2 3 2 26 240.391 3 ↓

Analogs

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Popular Name: (2S)-2-[[(3R)-3-(diethylamino)pyrrolidin-1-yl]methyl]cycloheptanone (2S)-2-[[(3R)-3-(diethylamino)py…

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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) 2.70 6.99 -32.19 1 3 1 25 267.437 5 ↓
Hi High (pH 8-9.5) 2.70 4.86 -3.42 0 3 0 24 266.429 5 ↓
Lo Low (pH 4.5-6) 2.70 9.65 -112.06 2 3 2 26 268.445 5 ↓

Analogs

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Popular Name: (2S)-2-[[(3S)-3-(diethylamino)pyrrolidin-1-yl]methyl]cycloheptanone (2S)-2-[[(3S)-3-(diethylamino)py…

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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) 2.70 7.5 -33.85 1 3 1 25 267.437 5 ↓
Hi High (pH 8-9.5) 2.70 5.42 -5.31 0 3 0 24 266.429 5 ↓
Lo Low (pH 4.5-6) 2.70 9.64 -104.42 2 3 2 26 268.445 5 ↓

Parameters Provided:

ring.id = 114994
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 = 114994 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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