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Analogs

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Popular Name: (4R)-1,1-dioxo-N-[(1S)-1-phenylethyl]-3,4-dihydro-2H-thiochromen-4-amine (4R)-1,1-dioxo-N-[(1S)-1-phenyle…

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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) 2.13 5.48 -12.02 1 3 0 46 301.411 3 ↓
Mid Mid (pH 6-8) 2.13 5.95 -60.78 2 3 1 51 302.419 3 ↓

Analogs

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Popular Name: (4R)-1,1-dioxo-N-[(1R)-1-phenylethyl]-3,4-dihydro-2H-thiochromen-4-amine (4R)-1,1-dioxo-N-[(1R)-1-phenyle…

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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) 2.13 5.58 -13.67 1 3 0 46 301.411 3 ↓
Mid Mid (pH 6-8) 2.13 6.6 -59.68 2 3 1 51 302.419 3 ↓

Analogs

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Popular Name: (4S)-1,1-dioxo-N-[(1S)-1-phenylethyl]-3,4-dihydro-2H-thiochromen-4-amine (4S)-1,1-dioxo-N-[(1S)-1-phenyle…

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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) 2.13 5.97 -12.51 1 3 0 46 301.411 3 ↓
Mid Mid (pH 6-8) 2.13 6.61 -59.8 2 3 1 51 302.419 3 ↓

Analogs

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Popular Name: (4S)-1,1-dioxo-N-[(1R)-1-phenylethyl]-3,4-dihydro-2H-thiochromen-4-amine (4S)-1,1-dioxo-N-[(1R)-1-phenyle…

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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) 2.13 6.06 -13.13 1 3 0 46 301.411 3 ↓
Mid Mid (pH 6-8) 2.13 5.96 -60.69 2 3 1 51 302.419 3 ↓

Analogs

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Popular Name: (4R)-N-benzyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4R)-N-benzyl-1,1-dioxo-3,4-dihy…

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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) 1.57 4.78 -13.37 1 3 0 46 287.384 3 ↓
Mid Mid (pH 6-8) 1.57 5.96 -63.97 2 3 1 51 288.392 3 ↓

Analogs

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Popular Name: (4S)-N-benzyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4S)-N-benzyl-1,1-dioxo-3,4-dihy…

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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) 1.57 5.14 -13.27 1 3 0 46 287.384 3 ↓
Mid Mid (pH 6-8) 1.57 5.96 -63.98 2 3 1 51 288.392 3 ↓

Analogs

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Popular Name: (4R)-N-[(2-chlorophenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4R)-N-[(2-chlorophenyl)methyl]-…

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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 6.42 -57.21 2 3 1 51 322.837 3 ↓
Mid Mid (pH 6-8) 2.20 5.23 -12.32 1 3 0 46 321.829 3 ↓

Analogs

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Popular Name: (4S)-N-[(2-chlorophenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4S)-N-[(2-chlorophenyl)methyl]-…

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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 6.42 -59.77 2 3 1 51 322.837 3 ↓
Mid Mid (pH 6-8) 2.20 5.59 -13.09 1 3 0 46 321.829 3 ↓

Analogs

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Popular Name: (4R)-N-[(4-fluorophenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4R)-N-[(4-fluorophenyl)methyl]-…

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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) 1.73 5.23 -15.36 1 3 0 46 305.374 3 ↓
Mid Mid (pH 6-8) 1.73 6.04 -71.17 2 3 1 51 306.382 3 ↓

Analogs

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Popular Name: (4S)-N-[(4-fluorophenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4S)-N-[(4-fluorophenyl)methyl]-…

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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) 1.73 4.85 -14.64 1 3 0 46 305.374 3 ↓
Mid Mid (pH 6-8) 1.73 6.04 -71.22 2 3 1 51 306.382 3 ↓

Analogs

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Popular Name: (4R)-N-[(2-fluorophenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4R)-N-[(2-fluorophenyl)methyl]-…

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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) 1.69 6 -59.6 2 3 1 51 306.382 3 ↓
Mid Mid (pH 6-8) 1.69 4.81 -12.82 1 3 0 46 305.374 3 ↓

Analogs

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Popular Name: (4S)-N-[(2-fluorophenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4S)-N-[(2-fluorophenyl)methyl]-…

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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) 1.69 5.99 -61.76 2 3 1 51 306.382 3 ↓
Mid Mid (pH 6-8) 1.69 5.17 -13.57 1 3 0 46 305.374 3 ↓

Analogs

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Popular Name: (4R)-1,1-dioxo-N-(p-tolylmethyl)-3,4-dihydro-2H-thiochromen-4-amine (4R)-1,1-dioxo-N-(p-tolylmethyl)…

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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) 2.02 5.45 -13.33 1 3 0 46 301.411 3 ↓
Mid Mid (pH 6-8) 2.02 6.65 -63.95 2 3 1 51 302.419 3 ↓

Analogs

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Popular Name: (4S)-1,1-dioxo-N-(p-tolylmethyl)-3,4-dihydro-2H-thiochromen-4-amine (4S)-1,1-dioxo-N-(p-tolylmethyl)…

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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) 2.02 5.82 -13.23 1 3 0 46 301.411 3 ↓
Mid Mid (pH 6-8) 2.02 6.65 -63.93 2 3 1 51 302.419 3 ↓

Analogs

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Popular Name: (4R)-N-(m-tolylmethyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4R)-N-(m-tolylmethyl)-1,1-dioxo…

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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) 1.99 5.44 -13.29 1 3 0 46 301.411 3 ↓
Mid Mid (pH 6-8) 1.99 6.64 -64.12 2 3 1 51 302.419 3 ↓

Analogs

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Popular Name: (4S)-N-(m-tolylmethyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4S)-N-(m-tolylmethyl)-1,1-dioxo…

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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) 1.99 5.81 -13.27 1 3 0 46 301.411 3 ↓
Mid Mid (pH 6-8) 1.99 6.64 -64.07 2 3 1 51 302.419 3 ↓

Analogs

53147792
53147792
53147793
53147793

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Popular Name: (4R)-N-[(4-chlorophenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4R)-N-[(4-chlorophenyl)methyl]-…

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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) 2.25 5.69 -14.53 1 3 0 46 321.829 3 ↓
Mid Mid (pH 6-8) 2.25 6.49 -69.94 2 3 1 51 322.837 3 ↓

Analogs

53147792
53147792
53147793
53147793

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Popular Name: (4S)-N-[(4-chlorophenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4S)-N-[(4-chlorophenyl)methyl]-…

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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) 2.25 5.3 -13.95 1 3 0 46 321.829 3 ↓
Mid Mid (pH 6-8) 2.25 6.49 -69.99 2 3 1 51 322.837 3 ↓

Analogs

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Popular Name: (4R)-N-[(3-fluorophenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4R)-N-[(3-fluorophenyl)methyl]-…

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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) 1.71 5.23 -15.13 1 3 0 46 305.374 3 ↓
Mid Mid (pH 6-8) 1.71 6.04 -68.79 2 3 1 51 306.382 3 ↓

Analogs

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Popular Name: (4S)-N-[(3-fluorophenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4S)-N-[(3-fluorophenyl)methyl]-…

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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) 1.71 4.85 -15.15 1 3 0 46 305.374 3 ↓
Mid Mid (pH 6-8) 1.71 6.04 -69.72 2 3 1 51 306.382 3 ↓

Analogs

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Popular Name: (4R)-N-(o-tolylmethyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4R)-N-(o-tolylmethyl)-1,1-dioxo…

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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) 1.97 6.6 -62.64 2 3 1 51 302.419 3 ↓
Hi High (pH 8-9.5) 1.97 5.41 -13.6 1 3 0 46 301.411 3 ↓

Analogs

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Popular Name: (4S)-N-(o-tolylmethyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4S)-N-(o-tolylmethyl)-1,1-dioxo…

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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) 1.97 6.6 -62.71 2 3 1 51 302.419 3 ↓
Hi High (pH 8-9.5) 1.97 5.76 -13.39 1 3 0 46 301.411 3 ↓

Parameters Provided:

ring.id = 544878
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 = 544878 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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