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Analogs

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Popular Name: (4R)-N-[2-(2-thienyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[2-(2-thienyl)ethyl]-4,5,…

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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) 2.89 8.83 -42.63 2 1 1 17 264.439 4 ↓
Mid Mid (pH 6-8) 2.89 7.64 -3.45 1 1 0 12 263.431 4 ↓

Analogs

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Popular Name: (4S)-N-[2-(2-thienyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[2-(2-thienyl)ethyl]-4,5,…

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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) 2.89 8.83 -42.76 2 1 1 17 264.439 4 ↓
Mid Mid (pH 6-8) 2.89 7.76 -3.2 1 1 0 12 263.431 4 ↓

Analogs

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Popular Name: (1S)-N,N-dimethyl-N'-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-1-(2-thienyl)ethane-1,2-diamine (1S)-N,N-dimethyl-N'-[(4R)-4,5,6…

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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 7.41 -39.42 2 2 1 20 307.508 5 ↓
Hi High (pH 8-9.5) 2.70 7.27 -3.2 1 2 0 15 306.5 5 ↓
Mid Mid (pH 6-8) 2.70 8.68 -34.33 2 2 1 16 307.508 5 ↓

Analogs

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Popular Name: (1R)-N,N-dimethyl-N'-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-1-(2-thienyl)ethane-1,2-diamine (1R)-N,N-dimethyl-N'-[(4R)-4,5,6…

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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 7.8 -38.69 2 2 1 20 307.508 5 ↓
Hi High (pH 8-9.5) 2.70 6.9 -2.98 1 2 0 15 306.5 5 ↓
Mid Mid (pH 6-8) 2.70 8.75 -37.29 2 2 1 16 307.508 5 ↓

Analogs

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Popular Name: (1S)-N,N-dimethyl-N'-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-1-(2-thienyl)ethane-1,2-diamine (1S)-N,N-dimethyl-N'-[(4S)-4,5,6…

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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 7.49 -38.7 2 2 1 20 307.508 5 ↓
Hi High (pH 8-9.5) 2.70 7.33 -3.04 1 2 0 15 306.5 5 ↓
Mid Mid (pH 6-8) 2.70 8.69 -35.4 2 2 1 16 307.508 5 ↓

Analogs

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Popular Name: (1R)-N,N-dimethyl-N'-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-1-(2-thienyl)ethane-1,2-diamine (1R)-N,N-dimethyl-N'-[(4S)-4,5,6…

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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 7.82 -39.43 2 2 1 20 307.508 5 ↓
Hi High (pH 8-9.5) 2.70 6.51 -3.14 1 2 0 15 306.5 5 ↓
Mid Mid (pH 6-8) 2.70 8.67 -38.66 2 2 1 16 307.508 5 ↓

Analogs

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Popular Name: (4R)-N-[(1S)-1-methyl-2-(2-thienyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1S)-1-methyl-2-(2-thien…

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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) 3.22 8.79 -33.51 2 1 1 17 278.466 4 ↓
Hi High (pH 8-9.5) 3.22 8.18 -3.12 1 1 0 12 277.458 4 ↓

Analogs

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Popular Name: (4R)-N-[(1R)-1-methyl-2-(2-thienyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1R)-1-methyl-2-(2-thien…

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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) 3.22 9.37 -36.67 2 1 1 17 278.466 4 ↓
Hi High (pH 8-9.5) 3.22 8.41 -3.36 1 1 0 12 277.458 4 ↓

Analogs

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Popular Name: (4S)-N-[(1S)-1-methyl-2-(2-thienyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(1S)-1-methyl-2-(2-thien…

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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) 3.22 9.4 -34.53 2 1 1 17 278.466 4 ↓
Hi High (pH 8-9.5) 3.22 8.44 -3.29 1 1 0 12 277.458 4 ↓

Analogs

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Popular Name: (4S)-N-[(1R)-1-methyl-2-(2-thienyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(1R)-1-methyl-2-(2-thien…

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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) 3.22 8.79 -36.79 2 1 1 17 278.466 4 ↓
Hi High (pH 8-9.5) 3.22 8.31 -3.5 1 1 0 12 277.458 4 ↓

Analogs

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Popular Name: (1R)-2-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]-1-(2-thienyl)ethanol (1R)-2-[[(4R)-4,5,6,7-tetrahydro…

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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 4.38 -4.25 2 2 0 32 279.43 4 ↓
Mid Mid (pH 6-8) 1.90 5.61 -41.39 3 2 1 37 280.438 4 ↓

Analogs

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Popular Name: (1S)-2-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]-1-(2-thienyl)ethanol (1S)-2-[[(4R)-4,5,6,7-tetrahydro…

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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 4.39 -4.57 2 2 0 32 279.43 4 ↓
Mid Mid (pH 6-8) 1.90 5.62 -41.93 3 2 1 37 280.438 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]-1-(2-thienyl)ethanol (1R)-2-[[(4S)-4,5,6,7-tetrahydro…

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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 4.5 -4.1 2 2 0 32 279.43 4 ↓
Mid Mid (pH 6-8) 1.90 5.58 -41.92 3 2 1 37 280.438 4 ↓

Analogs

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Popular Name: (1S)-2-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]-1-(2-thienyl)ethanol (1S)-2-[[(4S)-4,5,6,7-tetrahydro…

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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 4.51 -4.3 2 2 0 32 279.43 4 ↓
Mid Mid (pH 6-8) 1.90 5.65 -41.44 3 2 1 37 280.438 4 ↓

Parameters Provided:

ring.id = 210531
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 = 210531 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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