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Analogs

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Popular Name: (3R,9aS)-1,1-dimethyl-2,3,4,9a-tetrahydropyrido[3,4-b]indole-3-carboxylic (3R,9aS)-1,1-dimethyl-2,3,4,9a-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) 0.35 5.86 -64.15 3 4 1 71 245.302 1 ↓
Hi High (pH 8-9.5) 0.35 4.76 -45.95 2 4 0 66 244.294 1 ↓

Analogs

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Popular Name: (3R,9aR)-1,1-dimethyl-2,3,4,9a-tetrahydropyrido[3,4-b]indole-3-carboxylic (3R,9aR)-1,1-dimethyl-2,3,4,9a-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) 0.35 5.17 -62.64 3 4 1 71 245.302 1 ↓
Hi High (pH 8-9.5) 0.35 4.18 -38.54 2 4 0 66 244.294 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,9aS)-1,1-dimethyl-2,3,4,9a-tetrahydropyrido[3,4-b]indole-3-carboxylic (3S,9aS)-1,1-dimethyl-2,3,4,9a-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) 0.35 5.16 -62.58 3 4 1 71 245.302 1 ↓
Hi High (pH 8-9.5) 0.35 4.18 -34.5 2 4 0 66 244.294 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,9aR)-1,1-dimethyl-2,3,4,9a-tetrahydropyrido[3,4-b]indole-3-carboxylic (3S,9aR)-1,1-dimethyl-2,3,4,9a-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) 0.35 5.82 -64.57 3 4 1 71 245.302 1 ↓
Hi High (pH 8-9.5) 0.35 4.81 -46.43 2 4 0 66 244.294 1 ↓

Analogs

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Popular Name: (2R,5R)-5-[(1R,9aS)-6-methoxy-2,3,4,9a-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-2,6-dihydroxy-3-(o-tol (2R,5R)-5-[(1R,9aS)-6-methoxy-2,…

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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) 2.08 -2.49 -31.39 4 8 1 108 421.477 3 ↓
Hi High (pH 8-9.5) 2.08 -1.91 -49.5 3 8 0 111 420.469 3 ↓
Lo Low (pH 4.5-6) 2.08 -1.39 -107.89 5 8 2 113 422.485 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,5S)-5-[(1R,9aS)-6-methoxy-2,3,4,9a-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-3-(3-chloro-4-methyl-p (2R,5S)-5-[(1R,9aS)-6-methoxy-2,…

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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) 2.74 -2.19 -32.5 4 8 1 108 455.922 3 ↓
Mid Mid (pH 6-8) 2.74 -1.61 -45.97 3 8 0 111 454.914 3 ↓
Lo Low (pH 4.5-6) 2.74 -1.1 -102.1 5 8 2 113 456.93 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,5R)-5-[(1R,9aS)-2,3,4,9a-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-3-(3,5-dimethylphenyl)-2,6-dihyd (2S,5R)-5-[(1R,9aS)-2,3,4,9a-tet…

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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) 2.48 -1.42 -27.98 4 7 1 99 405.478 2 ↓
Hi High (pH 8-9.5) 2.48 -0.84 -44.75 3 7 0 102 404.47 2 ↓
Lo Low (pH 4.5-6) 2.48 -0.32 -95.64 5 7 2 104 406.486 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,9aS)-1-phenyl-1,3,4,9a-tetrahydropyrido[3,4-b]indol-2-yl]-(p-tolyl)methanone [(1R,9aS)-1-phenyl-1,3,4,9a-tetr…

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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) 4.60 11.77 -31.94 1 3 1 34 367.472 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R,9aS)-2-methyl-1,3,4,9a-tetrahydropyrido[3,4-b]indol-1-yl]-3-[(1S,9aS)-2-methyl-1,3,4,9a-tetra 1-[(1R,9aS)-2-methyl-1,3,4,9a-te…

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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) 3.75 11.13 -102.73 3 5 2 55 428.58 4 ↓
Mid Mid (pH 6-8) 3.75 9.73 -31.19 2 5 1 53 427.572 4 ↓
Mid Mid (pH 6-8) 3.75 12 -84.23 3 5 2 55 428.58 4 ↓

Parameters Provided:

ring.id = 253858
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 = 253858 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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