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Popular Name: 1-(4-aminophenyl)-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methanesulfonamide 1-(4-aminophenyl)-N-[(1R,8R)-2,3…

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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) 0.68 2.91 -46.93 4 5 1 77 296.416 4 ↓
Hi High (pH 8-9.5) 0.68 0.49 -11.9 3 5 0 75 295.408 4 ↓

Analogs

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Popular Name: 1-(4-aminophenyl)-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methanesulfonamide 1-(4-aminophenyl)-N-[(1S,8R)-2,3…

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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) 0.68 2.58 -46.58 4 5 1 77 296.416 4 ↓
Hi High (pH 8-9.5) 0.68 0.07 -11.84 3 5 0 75 295.408 4 ↓

Analogs

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Popular Name: 1-(3-aminophenyl)-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methanesulfonamide 1-(3-aminophenyl)-N-[(1R,8R)-2,3…

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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) 0.66 2.9 -47.18 4 5 1 77 296.416 4 ↓
Hi High (pH 8-9.5) 0.66 0.48 -11.81 3 5 0 75 295.408 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-aminophenyl)-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methanesulfonamide 1-(3-aminophenyl)-N-[(1S,8R)-2,3…

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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) 0.66 2.57 -46.86 4 5 1 77 296.416 4 ↓
Hi High (pH 8-9.5) 0.66 0.06 -11.83 3 5 0 75 295.408 4 ↓

Analogs

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Popular Name: 1-[4-(aminomethyl)phenyl]-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methanesulfonamide 1-[4-(aminomethyl)phenyl]-N-[(1R…

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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) 0.79 3.07 -97.32 5 5 2 78 311.451 5 ↓
Hi High (pH 8-9.5) 0.79 0.65 -54.32 4 5 1 77 310.443 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-(aminomethyl)phenyl]-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methanesulfonamide 1-[4-(aminomethyl)phenyl]-N-[(1S…

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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) 0.79 2.74 -96.81 5 5 2 78 311.451 5 ↓
Hi High (pH 8-9.5) 0.79 0.23 -54.71 4 5 1 77 310.443 5 ↓

Analogs

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Popular Name: 1-[2-(aminomethyl)phenyl]-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methanesulfonamide 1-[2-(aminomethyl)phenyl]-N-[(1R…

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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) 0.74 3.07 -116.67 5 5 2 78 311.451 5 ↓
Hi High (pH 8-9.5) 0.74 3.61 -43.86 4 5 1 77 310.443 5 ↓
Hi High (pH 8-9.5) 0.74 0.64 -58.12 4 5 1 77 310.443 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-(aminomethyl)phenyl]-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methanesulfonamide 1-[2-(aminomethyl)phenyl]-N-[(1S…

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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) 0.74 2.71 -115.97 5 5 2 78 311.451 5 ↓
Hi High (pH 8-9.5) 0.74 3.28 -43.61 4 5 1 77 310.443 5 ↓
Hi High (pH 8-9.5) 0.74 0.2 -60.35 4 5 1 77 310.443 5 ↓

Analogs

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Popular Name: 1-[3-(aminomethyl)phenyl]-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methanesulfonamide 1-[3-(aminomethyl)phenyl]-N-[(1R…

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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) 0.77 3.06 -99.9 5 5 2 78 311.451 5 ↓
Hi High (pH 8-9.5) 0.77 0.64 -51.56 4 5 1 77 310.443 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-(aminomethyl)phenyl]-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methanesulfonamide 1-[3-(aminomethyl)phenyl]-N-[(1S…

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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) 0.77 2.73 -99.23 5 5 2 78 311.451 5 ↓
Hi High (pH 8-9.5) 0.77 0.22 -52.53 4 5 1 77 310.443 5 ↓

Analogs

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Popular Name: 1-(4-cyanophenyl)-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methanesulfonamide 1-(4-cyanophenyl)-N-[(1R,8R)-2,3…

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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) 1.36 5.42 -52.37 2 5 1 74 306.411 4 ↓
Hi High (pH 8-9.5) 1.36 3 -14.28 1 5 0 73 305.403 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-cyanophenyl)-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methanesulfonamide 1-(4-cyanophenyl)-N-[(1S,8R)-2,3…

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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) 1.36 5.1 -51.99 2 5 1 74 306.411 4 ↓
Hi High (pH 8-9.5) 1.36 2.58 -14.38 1 5 0 73 305.403 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-cyanophenyl)-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methanesulfonamide 1-(2-cyanophenyl)-N-[(1R,8R)-2,3…

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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) 1.31 5.25 -45.02 2 5 1 74 306.411 4 ↓
Hi High (pH 8-9.5) 1.31 2.83 -14.23 1 5 0 73 305.403 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-cyanophenyl)-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methanesulfonamide 1-(2-cyanophenyl)-N-[(1S,8R)-2,3…

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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) 1.31 4.92 -45.18 2 5 1 74 306.411 4 ↓
Hi High (pH 8-9.5) 1.31 2.41 -13.53 1 5 0 73 305.403 4 ↓

Parameters Provided:

ring.id = 588517
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 = 588517 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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