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Analogs

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Popular Name: N-[(3S)-1-methylpyrrolidin-3-yl]-1,3,4-thiadiazol-2-amine N-[(3S)-1-methylpyrrolidin-3-yl]…

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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) 0.66 3.52 -42.46 2 4 1 42 185.276 2 ↓
Mid Mid (pH 6-8) 0.66 0.84 -7.42 1 4 0 41 184.268 2 ↓

Analogs

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Popular Name: N-[(3R)-1-methylpyrrolidin-3-yl]-1,3,4-thiadiazol-2-amine N-[(3R)-1-methylpyrrolidin-3-yl]…

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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) 0.66 3.53 -43.01 2 4 1 42 185.276 2 ↓
Mid Mid (pH 6-8) 0.66 0.93 -7.13 1 4 0 41 184.268 2 ↓

Analogs

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Popular Name: N-[(3S,4S)-4-methoxypyrrolidin-3-yl]-1,3,4-thiadiazol-2-amine N-[(3S,4S)-4-methoxypyrrolidin-3…

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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) 0.12 -1.12 -8.92 2 5 0 59 200.267 3 ↓
Mid Mid (pH 6-8) 0.12 0.35 -47.44 3 5 1 64 201.275 3 ↓

Analogs

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Popular Name: N-[(3R,4S)-4-methoxypyrrolidin-3-yl]-1,3,4-thiadiazol-2-amine N-[(3R,4S)-4-methoxypyrrolidin-3…

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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) 0.12 -0.74 -7.01 2 5 0 59 200.267 3 ↓
Mid Mid (pH 6-8) 0.12 0.72 -45.84 3 5 1 64 201.275 3 ↓

Analogs

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Popular Name: N-[(3R)-pyrrolidin-3-yl]-1,3,4-thiadiazol-2-amine N-[(3R)-pyrrolidin-3-yl]-1,3,4-t…

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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) 0.42 1.35 -48.05 3 4 1 54 171.249 2 ↓
Hi High (pH 8-9.5) 0.42 -0.09 -7.39 2 4 0 50 170.241 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-pyrrolidin-3-yl]-1,3,4-thiadiazol-2-amine N-[(3S)-pyrrolidin-3-yl]-1,3,4-t…

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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) 0.42 1.35 -48.01 3 4 1 54 171.249 2 ↓
Hi High (pH 8-9.5) 0.42 -0.1 -7.2 2 4 0 50 170.241 2 ↓

Analogs

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Popular Name: N-methyl-N-[(3R)-pyrrolidin-3-yl]-1,3,4-thiadiazol-2-amine N-methyl-N-[(3R)-pyrrolidin-3-yl…

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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) 0.66 2.77 -48.19 2 4 1 46 185.276 2 ↓
Hi High (pH 8-9.5) 0.66 1.33 -7.71 1 4 0 41 184.268 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[(3S)-pyrrolidin-3-yl]-1,3,4-thiadiazol-2-amine N-methyl-N-[(3S)-pyrrolidin-3-yl…

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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) 0.66 2.71 -47.85 2 4 1 46 185.276 2 ↓
Hi High (pH 8-9.5) 0.66 1.26 -7.17 1 4 0 41 184.268 2 ↓

Analogs

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Popular Name: N-ethyl-N-[(3R)-pyrrolidin-3-yl]-1,3,4-thiadiazol-2-amine N-ethyl-N-[(3R)-pyrrolidin-3-yl]…

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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) 1.04 3.72 -36.49 2 4 1 46 199.303 3 ↓
Hi High (pH 8-9.5) 1.04 2.24 -6.92 1 4 0 41 198.295 3 ↓

Analogs

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Popular Name: N-ethyl-N-[(3S)-pyrrolidin-3-yl]-1,3,4-thiadiazol-2-amine N-ethyl-N-[(3S)-pyrrolidin-3-yl]…

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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) 1.04 3.46 -47.56 2 4 1 46 199.303 3 ↓
Hi High (pH 8-9.5) 1.04 2 -7.1 1 4 0 41 198.295 3 ↓

Analogs

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Popular Name: N-propyl-N-[(3R)-pyrrolidin-3-yl]-1,3,4-thiadiazol-2-amine N-propyl-N-[(3R)-pyrrolidin-3-yl…

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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) 1.54 4.47 -36.64 2 4 1 46 213.33 4 ↓
Hi High (pH 8-9.5) 1.54 3 -6.65 1 4 0 41 212.322 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-propyl-N-[(3S)-pyrrolidin-3-yl]-1,3,4-thiadiazol-2-amine N-propyl-N-[(3S)-pyrrolidin-3-yl…

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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) 1.54 4.21 -47.77 2 4 1 46 213.33 4 ↓
Hi High (pH 8-9.5) 1.54 2.76 -6.81 1 4 0 41 212.322 4 ↓

Parameters Provided:

ring.id = 506678
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 = 506678 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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