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Analogs

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Popular Name: (4R)-N-[[(3R)-1-ethylpyrrolidin-3-yl]methyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[[(3R)-1-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) 2.10 9.03 -105.87 3 2 2 21 266.454 4 ↓
Mid Mid (pH 6-8) 2.10 7.85 -34.35 2 2 1 16 265.446 4 ↓
Mid Mid (pH 6-8) 2.10 6.52 -41.24 2 2 1 20 265.446 4 ↓

Analogs

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Popular Name: (4R)-N-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[[(3S)-1-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) 2.10 9.03 -105.46 3 2 2 21 266.454 4 ↓
Mid Mid (pH 6-8) 2.10 7.9 -33.88 2 2 1 16 265.446 4 ↓
Mid Mid (pH 6-8) 2.10 6.57 -41.48 2 2 1 20 265.446 4 ↓

Analogs

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Popular Name: (4R)-N-[[(3R)-1-methylpyrrolidin-3-yl]methyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[[(3R)-1-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) 1.72 8.31 -105.07 3 2 2 21 252.427 3 ↓
Mid Mid (pH 6-8) 1.72 5.57 -41.13 2 2 1 20 251.419 3 ↓
Mid Mid (pH 6-8) 1.72 7.12 -35.12 2 2 1 16 251.419 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[[(3S)-1-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) 1.72 8.31 -104.71 3 2 2 21 252.427 3 ↓
Mid Mid (pH 6-8) 1.72 7.18 -34.76 2 2 1 16 251.419 3 ↓
Mid Mid (pH 6-8) 1.72 5.65 -40.98 2 2 1 20 251.419 3 ↓

Analogs

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Popular Name: (4R)-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-4,5,6,7-tetrahydrobenzothiophen-4-amin (4R)-N-[[(3S)-1-(2,2,2-trifluoro…

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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) 2.64 6.97 -46.74 2 2 1 20 319.416 5 ↓

Analogs

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Popular Name: (4S)-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-4,5,6,7-tetrahydrobenzothiophen-4-amin (4S)-N-[[(3S)-1-(2,2,2-trifluoro…

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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) 2.64 6.98 -46.55 2 2 1 20 319.416 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-4,5,6,7-tetrahydrobenzothiophen-4-amin (4R)-N-[[(3R)-1-(2,2,2-trifluoro…

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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) 2.64 6.89 -46.46 2 2 1 20 319.416 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-4,5,6,7-tetrahydrobenzothiophen-4-amin (4S)-N-[[(3R)-1-(2,2,2-trifluoro…

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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) 2.64 6.93 -46.45 2 2 1 20 319.416 5 ↓

Analogs

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Popular Name: (4R)-N-[[(3R)-1-isopropylpyrrolidin-3-yl]methyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[[(3R)-1-isopropylpyrroli…

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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) 2.39 9.55 -105.8 3 2 2 21 280.481 4 ↓
Mid Mid (pH 6-8) 2.39 8.36 -33.17 2 2 1 16 279.473 4 ↓
Mid Mid (pH 6-8) 2.39 7.06 -41.12 2 2 1 20 279.473 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[[(3S)-1-isopropylpyrrolidin-3-yl]methyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[[(3S)-1-isopropylpyrroli…

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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) 2.39 9.53 -105.37 3 2 2 21 280.481 4 ↓
Mid Mid (pH 6-8) 2.39 8.39 -32.65 2 2 1 16 279.473 4 ↓
Mid Mid (pH 6-8) 2.39 7.11 -41.44 2 2 1 20 279.473 4 ↓

Parameters Provided:

ring.id = 210726
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 = 210726 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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