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Analogs

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Popular Name: [4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-pyridyl]methanamine [4-[(9aR)-1,3,4,5,7,8,9,9a-octah…

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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) 0.94 5.17 -79.14 4 4 2 48 248.374 2 ↓
Mid Mid (pH 6-8) 0.94 3.58 -26.8 3 4 1 47 247.366 2 ↓

Analogs

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Popular Name: 4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]pyridin-3-amine 4-[(9aR)-1,3,4,5,7,8,9,9a-octahy…

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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) 0.93 6.21 -79.44 4 4 2 48 234.347 1 ↓
Mid Mid (pH 6-8) 0.93 4.65 -29.63 3 4 1 47 233.339 1 ↓

Analogs

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Popular Name: 4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]pyridine-2-carboxamidine 4-[(9aR)-1,3,4,5,7,8,9,9a-octahy…

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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) 0.15 5.15 -82.21 5 5 2 72 261.373 2 ↓
Hi High (pH 8-9.5) 0.15 3.57 -30.66 4 5 1 71 260.365 2 ↓
Mid Mid (pH 6-8) 0.15 5.61 -170.49 6 5 3 73 262.381 2 ↓

Analogs

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Popular Name: [4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-pyridyl]methanol [4-[(9aR)-1,3,4,5,7,8,9,9a-octah…

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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) 1.10 5.05 -78.72 3 4 2 42 249.358 2 ↓
Mid Mid (pH 6-8) 1.10 3.47 -29.63 2 4 1 41 248.35 2 ↓

Analogs

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Popular Name: (9aR)-2-[2-(chloromethyl)-4-pyridyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (9aR)-2-[2-(chloromethyl)-4-pyri…

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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) 2.34 8.8 -83.1 2 3 2 22 267.804 2 ↓
Hi High (pH 8-9.5) 2.34 8.37 -38.64 1 3 1 21 266.796 2 ↓
Hi High (pH 8-9.5) 2.34 6.79 -4.92 0 3 0 19 265.788 2 ↓

Analogs

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Popular Name: 1-[4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-pyridyl]-N-methyl-methanam 1-[4-[(9aR)-1,3,4,5,7,8,9,9a-oct…

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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) 1.32 7.43 -170.19 4 4 3 38 263.409 3 ↓
Mid Mid (pH 6-8) 1.32 5.99 -80.21 3 4 2 34 262.401 3 ↓
Mid Mid (pH 6-8) 1.32 4.4 -26.79 2 4 1 33 261.393 3 ↓

Analogs

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Popular Name: N-[[4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-pyridyl]methyl]ethanamine N-[[4-[(9aR)-1,3,4,5,7,8,9,9a-oc…

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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 8.29 -171.17 4 4 3 38 277.436 4 ↓
Mid Mid (pH 6-8) 1.69 5.34 -26.92 2 4 1 33 275.42 4 ↓
Mid Mid (pH 6-8) 1.69 6.92 -80.44 3 4 2 34 276.428 4 ↓

Analogs

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Popular Name: N-[[4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-pyridyl]methyl]propan-1-a N-[[4-[(9aR)-1,3,4,5,7,8,9,9a-oc…

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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 9.04 -173.89 4 4 3 38 291.463 5 ↓
Mid Mid (pH 6-8) 2.20 6.1 -27.01 2 4 1 33 289.447 5 ↓
Mid Mid (pH 6-8) 2.20 7.69 -80.74 3 4 2 34 290.455 5 ↓

Analogs

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Popular Name: N-[[4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-pyridyl]methyl]propan-2-a N-[[4-[(9aR)-1,3,4,5,7,8,9,9a-oc…

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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 8.81 -170.9 4 4 3 38 291.463 4 ↓
Mid Mid (pH 6-8) 1.99 6.01 -26.89 2 4 1 33 289.447 4 ↓
Mid Mid (pH 6-8) 1.99 7.62 -80.71 3 4 2 34 290.455 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]pyridine-2-carbonitrile 4-[(9aR)-1,3,4,5,7,8,9,9a-octahy…

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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) 1.51 7.48 -42.22 1 4 1 44 243.334 1 ↓
Hi High (pH 8-9.5) 1.51 5.9 -6.79 0 4 0 43 242.326 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]pyridine-2-carbothioamide 4-[(9aR)-1,3,4,5,7,8,9,9a-octahy…

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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 6.83 -92.19 4 4 2 48 278.425 2 ↓
Mid Mid (pH 6-8) 1.56 5.25 -40.09 3 4 1 47 277.417 2 ↓

Parameters Provided:

ring.id = 312577
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 = 312577 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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