UCSF
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Analogs

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Popular Name: (1R,2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]cyclohexanecarbonitrile (1R,2S)-2-[[(3S)-1,1-dioxothiola…

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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 3.31 -70.99 2 4 1 75 257.379 3 ↓
Hi High (pH 8-9.5) 1.56 2.26 -18.77 1 4 0 70 256.371 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]cyclohexanecarbonitrile (1R,2R)-2-[[(3S)-1,1-dioxothiola…

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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 3.54 -65.95 2 4 1 75 257.379 3 ↓
Hi High (pH 8-9.5) 1.56 2.53 -17.1 1 4 0 70 256.371 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]cyclohexanecarbonitrile (1S,2S)-2-[[(3S)-1,1-dioxothiola…

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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 3.54 -64.6 2 4 1 75 257.379 3 ↓
Hi High (pH 8-9.5) 1.56 2.36 -13.47 1 4 0 70 256.371 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]cyclohexanecarbonitrile (1S,2R)-2-[[(3S)-1,1-dioxothiola…

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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 3.31 -69.36 2 4 1 75 257.379 3 ↓
Hi High (pH 8-9.5) 1.56 2.23 -16.2 1 4 0 70 256.371 3 ↓

Analogs

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Popular Name: (1S,3R)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-methoxy-cyclohexanamine (1S,3R)-N-[[(3S)-1,1-dioxothiola…

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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 2.31 -62.54 2 4 1 60 262.395 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-methoxy-cyclohexanamine (1S,3S)-N-[[(3S)-1,1-dioxothiola…

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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 2.45 -59.26 2 4 1 60 262.395 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3R)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-methoxy-cyclohexanamine (1R,3R)-N-[[(3S)-1,1-dioxothiola…

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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 2.47 -59.41 2 4 1 60 262.395 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-methoxy-cyclohexanamine (1R,3S)-N-[[(3S)-1,1-dioxothiola…

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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 2.32 -62.43 2 4 1 60 262.395 4 ↓

Parameters Provided:

ring.id = 156212
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 = 156212 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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