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Analogs

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Popular Name: (4R)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[[(2S)-tetrahydrofuran-2-…

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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 6.33 -35.99 2 2 1 26 238.376 3 ↓
Hi High (pH 8-9.5) 1.56 5.18 -4.3 1 2 0 21 237.368 3 ↓

Analogs

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Popular Name: (4S)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[[(2S)-tetrahydrofuran-2-…

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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 6.28 -36.63 2 2 1 26 238.376 3 ↓
Hi High (pH 8-9.5) 1.56 5.05 -4.44 1 2 0 21 237.368 3 ↓

Analogs

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Popular Name: (4R)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[[(2R)-tetrahydrofuran-2-…

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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 6.28 -36.71 2 2 1 26 238.376 3 ↓
Hi High (pH 8-9.5) 1.56 5.25 -3.36 1 2 0 21 237.368 3 ↓

Analogs

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Popular Name: (4S)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[[(2R)-tetrahydrofuran-2-…

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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 6.34 -36 2 2 1 26 238.376 3 ↓
Hi High (pH 8-9.5) 1.56 5.12 -3.77 1 2 0 21 237.368 3 ↓

Analogs

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Popular Name: (4R)-N-[(1S)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1S)-1-[(2S)-tetrahydrof…

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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) 1.89 6.39 -36.19 2 2 1 26 252.403 3 ↓
Hi High (pH 8-9.5) 1.89 5.64 -3.14 1 2 0 21 251.395 3 ↓

Analogs

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Popular Name: (4R)-N-[(1R)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1R)-1-[(2S)-tetrahydrof…

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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) 1.89 6.77 -33.89 2 2 1 26 252.403 3 ↓
Hi High (pH 8-9.5) 1.89 5.71 -3.65 1 2 0 21 251.395 3 ↓

Analogs

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Popular Name: (4R)-N-[(1S)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1S)-1-[(2R)-tetrahydrof…

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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) 1.89 6.13 -35.53 2 2 1 26 252.403 3 ↓
Hi High (pH 8-9.5) 1.89 5.64 -3.36 1 2 0 21 251.395 3 ↓

Analogs

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Popular Name: (4R)-N-[(1R)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1R)-1-[(2R)-tetrahydrof…

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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) 1.89 7.01 -33.7 2 2 1 26 252.403 3 ↓
Hi High (pH 8-9.5) 1.89 6.27 -2.81 1 2 0 21 251.395 3 ↓

Analogs

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Popular Name: (4S)-4-[[(2S)-tetrahydrofuran-2-yl]methylamino]-6,7-dihydro-5H-benzothiophene-4-carbonitrile (4S)-4-[[(2S)-tetrahydrofuran-2-…

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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 4.83 -6.34 1 3 0 45 262.378 3 ↓
Lo Low (pH 4.5-6) 2.32 6.08 -38.19 2 3 1 50 263.386 3 ↓

Analogs

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Popular Name: (4R)-4-[[(2S)-tetrahydrofuran-2-yl]methylamino]-6,7-dihydro-5H-benzothiophene-4-carbonitrile (4R)-4-[[(2S)-tetrahydrofuran-2-…

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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 4.93 -8.76 1 3 0 45 262.378 3 ↓
Lo Low (pH 4.5-6) 2.32 6.12 -40.77 2 3 1 50 263.386 3 ↓

Analogs

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Popular Name: (4S)-4-[[(2R)-tetrahydrofuran-2-yl]methylamino]-6,7-dihydro-5H-benzothiophene-4-carbonitrile (4S)-4-[[(2R)-tetrahydrofuran-2-…

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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 4.95 -7.28 1 3 0 45 262.378 3 ↓
Lo Low (pH 4.5-6) 2.32 6.14 -40.9 2 3 1 50 263.386 3 ↓

Analogs

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Popular Name: (4R)-4-[[(2R)-tetrahydrofuran-2-yl]methylamino]-6,7-dihydro-5H-benzothiophene-4-carbonitrile (4R)-4-[[(2R)-tetrahydrofuran-2-…

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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 4.99 -5.97 1 3 0 45 262.378 3 ↓
Lo Low (pH 4.5-6) 2.32 6.1 -37.98 2 3 1 50 263.386 3 ↓

Analogs

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Popular Name: (4S)-4-[[(2S)-tetrahydrofuran-2-yl]methylamino]-6,7-dihydro-5H-benzothiophene-4-carboxamide (4S)-4-[[(2S)-tetrahydrofuran-2-…

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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) 1.26 2.97 -38.73 4 4 1 69 281.401 4 ↓
Mid Mid (pH 6-8) 1.26 1.73 -8.28 3 4 0 64 280.393 4 ↓

Analogs

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Popular Name: (4R)-4-[[(2S)-tetrahydrofuran-2-yl]methylamino]-6,7-dihydro-5H-benzothiophene-4-carboxamide (4R)-4-[[(2S)-tetrahydrofuran-2-…

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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) 1.26 2.74 -40.54 4 4 1 69 281.401 4 ↓
Mid Mid (pH 6-8) 1.26 1.74 -6.23 3 4 0 64 280.393 4 ↓

Analogs

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Popular Name: (4S)-4-[[(2R)-tetrahydrofuran-2-yl]methylamino]-6,7-dihydro-5H-benzothiophene-4-carboxamide (4S)-4-[[(2R)-tetrahydrofuran-2-…

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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) 1.26 3.02 -38.08 4 4 1 69 281.401 4 ↓
Mid Mid (pH 6-8) 1.26 1.83 -6.45 3 4 0 64 280.393 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-[[(2R)-tetrahydrofuran-2-yl]methylamino]-6,7-dihydro-5H-benzothiophene-4-carboxamide (4R)-4-[[(2R)-tetrahydrofuran-2-…

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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) 1.26 2.81 -43 4 4 1 69 281.401 4 ↓
Mid Mid (pH 6-8) 1.26 1.85 -6.15 3 4 0 64 280.393 4 ↓

Parameters Provided:

ring.id = 210535
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 = 210535 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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