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Analogs

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Popular Name: N-[2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethyl]cyclopropanamine N-[2-[(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) 1.04 5.94 -81.67 3 3 2 24 225.38 4 ↓
Hi High (pH 8-9.5) 1.04 4.38 -35.75 2 3 1 23 224.372 4 ↓

Analogs

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Popular Name: N-[2-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethyl]cyclopropanamine N-[2-[(9aS)-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) 1.04 5.6 -82.34 3 3 2 24 225.38 4 ↓
Hi High (pH 8-9.5) 1.04 3.44 -36.15 2 3 1 23 224.372 4 ↓

Analogs

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Popular Name: (2R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(cyclopropylamino)-2-met (2R)-3-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 1.26 5.3 -34.37 2 4 1 43 263.409 4 ↓
Hi High (pH 8-9.5) 1.26 3.73 -6.8 1 4 0 42 262.401 4 ↓
Lo Low (pH 4.5-6) 1.26 6.91 -94.42 3 4 2 48 264.417 4 ↓

Analogs

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Popular Name: (2S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(cyclopropylamino)-2-met (2S)-3-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 1.26 6.87 -35.8 2 4 1 43 263.409 4 ↓
Hi High (pH 8-9.5) 1.26 5.3 -3.57 1 4 0 42 262.401 4 ↓
Lo Low (pH 4.5-6) 1.26 6.77 -91.28 3 4 2 48 264.417 4 ↓

Analogs

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Popular Name: methyl 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) 1.34 7.35 -34.34 2 5 1 46 296.435 6 ↓
Hi High (pH 8-9.5) 1.34 5.78 -5.37 1 5 0 45 295.427 6 ↓
Mid Mid (pH 6-8) 1.34 8 -88.47 3 5 2 51 297.443 6 ↓

Analogs

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Popular Name: methyl 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) 1.34 7.46 -34.38 2 5 1 46 296.435 6 ↓
Hi High (pH 8-9.5) 1.34 5.9 -4.01 1 5 0 45 295.427 6 ↓
Mid Mid (pH 6-8) 1.34 7.41 -90.75 3 5 2 51 297.443 6 ↓

Analogs

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Popular Name: (2R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(cyclopropylamino)-2-met (2R)-3-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 0.21 3.75 -83.95 5 5 2 67 282.432 5 ↓
Hi High (pH 8-9.5) 0.21 1.86 -5.62 3 5 0 62 280.416 5 ↓
Hi High (pH 8-9.5) 0.21 3.41 -38.53 4 5 1 63 281.424 5 ↓

Analogs

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Popular Name: (2S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(cyclopropylamino)-2-met (2S)-3-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 0.21 4.22 -98.14 5 5 2 67 282.432 5 ↓
Hi High (pH 8-9.5) 0.21 3.58 -37.23 4 5 1 63 281.424 5 ↓
Hi High (pH 8-9.5) 0.21 2.01 -7.04 3 5 0 62 280.416 5 ↓

Analogs

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Popular Name: (2R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(cyclopropylamino)-2-met (2R)-3-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) -1.25 7.28 -63.11 3 5 1 64 282.408 5 ↓
Hi High (pH 8-9.5) -1.25 5.7 -30.58 2 5 0 63 281.4 5 ↓
Mid Mid (pH 6-8) -1.25 7.27 -63.28 3 5 1 64 282.408 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(cyclopropylamino)-2-met (2S)-3-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) -1.25 7.45 -65.37 3 5 1 64 282.408 5 ↓
Hi High (pH 8-9.5) -1.25 5.78 -31.34 2 5 0 63 281.4 5 ↓
Mid Mid (pH 6-8) -1.25 7.35 -56.94 3 5 1 64 282.408 5 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 1.27 6.34 -34.03 2 5 1 46 296.435 7 ↓
Hi High (pH 8-9.5) 1.27 4.77 -3.79 1 5 0 45 295.427 7 ↓
Mid Mid (pH 6-8) 1.27 8.24 -90.73 3 5 2 51 297.443 7 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 1.27 6.45 -36.4 2 5 1 46 296.435 7 ↓
Hi High (pH 8-9.5) 1.27 4.88 -3.89 1 5 0 45 295.427 7 ↓
Mid Mid (pH 6-8) 1.27 7.89 -87.17 3 5 2 51 297.443 7 ↓

Analogs

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Popular Name: N-[(2S)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]propyl]cyclopropanamine N-[(2S)-2-[(9aR)-1,3,4,5,7,8,9,9…

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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) 1.38 6.92 -87.06 3 3 2 24 239.407 4 ↓
Hi High (pH 8-9.5) 1.38 5.36 -33.27 2 3 1 23 238.399 4 ↓

Analogs

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Popular Name: N-[(2R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]propyl]cyclopropanamine N-[(2R)-2-[(9aR)-1,3,4,5,7,8,9,9…

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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) 1.38 6.92 -85.41 3 3 2 24 239.407 4 ↓
Hi High (pH 8-9.5) 1.38 5.36 -33.32 2 3 1 23 238.399 4 ↓

Analogs

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

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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) 2.15 8.47 -92.6 3 3 2 24 267.461 5 ↓
Hi High (pH 8-9.5) 2.15 6.92 -36.33 2 3 1 23 266.453 5 ↓

Analogs

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

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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) 2.15 7.67 -87.7 3 3 2 24 267.461 5 ↓
Hi High (pH 8-9.5) 2.15 6.09 -33.99 2 3 1 23 266.453 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]butyl]cyclopropanamine N-[(2S)-2-[(9aR)-1,3,4,5,7,8,9,9…

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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) 1.91 7.91 -91.61 3 3 2 24 253.434 5 ↓
Hi High (pH 8-9.5) 1.91 6.35 -36.39 2 3 1 23 252.426 5 ↓

Analogs

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Popular Name: N-[(2R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]butyl]cyclopropanamine N-[(2R)-2-[(9aR)-1,3,4,5,7,8,9,9…

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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) 1.91 7.53 -86.44 3 3 2 24 253.434 5 ↓
Hi High (pH 8-9.5) 1.91 5.96 -33.47 2 3 1 23 252.426 5 ↓

Parameters Provided:

ring.id = 312968
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 = 312968 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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