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Analogs

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Popular Name: [3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-5,6-dimethyl-pyridazin-4-yl]me [3-[(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) 1.11 6.55 -102.77 4 5 2 61 277.416 2 ↓
Hi High (pH 8-9.5) 1.11 4.55 -9.33 2 5 0 58 275.4 2 ↓
Mid Mid (pH 6-8) 1.11 6.13 -33.55 3 5 1 59 276.408 2 ↓

Analogs

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Popular Name: 3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-5,6-dimethyl-pyridazine-4-carbo 3-[(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) 0.31 5.68 -34.14 4 6 1 83 289.407 2 ↓
Hi High (pH 8-9.5) 0.31 4.09 -8.35 3 6 0 82 288.399 2 ↓
Mid Mid (pH 6-8) 0.31 5.67 -88.1 5 6 2 85 290.415 2 ↓

Analogs

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Popular Name: [6-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]pyridazin-3-yl]methanol [6-[(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) 0.59 4.66 -40.4 2 5 1 54 249.338 2 ↓
Hi High (pH 8-9.5) 0.59 3.09 -8.23 1 5 0 52 248.33 2 ↓

Analogs

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Popular Name: (9aR)-2-[6-(chloromethyl)pyridazin-3-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (9aR)-2-[6-(chloromethyl)pyridaz…

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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) 1.83 8.44 -41.3 1 4 1 33 267.784 2 ↓
Hi High (pH 8-9.5) 1.83 6.86 -8.69 0 4 0 32 266.776 2 ↓

Analogs

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Popular Name: [6-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]pyridazin-3-yl]methanamine [6-[(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) 0.44 5.2 -91.24 4 5 2 61 249.362 2 ↓
Hi High (pH 8-9.5) 0.44 3.22 -9.4 2 5 0 58 247.346 2 ↓
Hi High (pH 8-9.5) 0.44 4.8 -39.69 3 5 1 59 248.354 2 ↓

Analogs

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Popular Name: 1-[6-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]pyridazin-3-yl]-N-methyl-meth 1-[6-[(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) 0.81 7.07 -86.37 3 5 2 50 263.389 3 ↓
Hi High (pH 8-9.5) 0.81 4.05 -7.32 1 5 0 44 261.373 3 ↓
Hi High (pH 8-9.5) 0.81 5.5 -41.38 2 5 1 49 262.381 3 ↓

Analogs

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Popular Name: N-[[6-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]pyridazin-3-yl]methyl]ethana N-[[6-[(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) 1.19 7.93 -85.82 3 5 2 50 277.416 4 ↓
Hi High (pH 8-9.5) 1.19 4.98 -7.18 1 5 0 44 275.4 4 ↓
Hi High (pH 8-9.5) 1.19 6.55 -39.31 2 5 1 45 276.408 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[6-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]pyridazin-3-yl]methyl]propan N-[[6-[(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 8.69 -86.99 3 5 2 50 291.443 5 ↓
Hi High (pH 8-9.5) 1.69 7.11 -41.31 2 5 1 49 290.435 5 ↓
Hi High (pH 8-9.5) 1.69 5.74 -6.99 1 5 0 44 289.427 5 ↓

Analogs

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Popular Name: N-[[6-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]pyridazin-3-yl]methyl]propan N-[[6-[(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) 1.49 8.46 -85.03 3 5 2 50 291.443 4 ↓
Hi High (pH 8-9.5) 1.49 6.88 -39.27 2 5 1 49 290.435 4 ↓

Analogs

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Popular Name: 3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-5,6-dimethyl-pyridazine-4-carbo 3-[(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) 1.73 7.58 -38.45 3 5 1 59 306.459 2 ↓
Hi High (pH 8-9.5) 1.73 5.99 -12.89 2 5 0 58 305.451 2 ↓

Analogs

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Popular Name: 6-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]pyridazine-3-carboxylic 6-[(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) 0.82 7.77 -76.34 1 6 0 74 262.313 2 ↓
Hi High (pH 8-9.5) 0.82 6.19 -52.6 0 6 -1 72 261.305 2 ↓

Analogs

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Popular Name: (9aR)-2-(6-chloropyridazin-3-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (9aR)-2-(6-chloropyridazin-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) 2.20 7.65 -42.19 1 4 1 33 253.757 1 ↓
Hi High (pH 8-9.5) 2.20 6.07 -7.44 0 4 0 32 252.749 1 ↓

Analogs

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Popular Name: 3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-5,6-dimethyl-pyridazine-4-carbo 3-[(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) 1.50 9.09 -54.78 1 6 0 74 290.367 2 ↓
Hi High (pH 8-9.5) 1.50 7.51 -50.25 0 6 -1 72 289.359 2 ↓

Parameters Provided:

ring.id = 312576
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 = 312576 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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