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    Popular Name:

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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 6.74 -10.53 0 4 0 36 295.386 4 ↓

    Analogs

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    Popular Name: (5,6-dichloro-3-pyridyl)-(4-phenethylpiperazin-1-yl)methanone (5,6-dichloro-3-pyridyl)-(4-phen…

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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) 2.99 7.62 -7.27 0 4 0 36 364.276 4 ↓
    Mid Mid (pH 6-8) 2.99 9.83 -52.03 1 4 1 38 365.284 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4-phenethylpiperazin-1-yl)-(2-sulfanyl-3-pyridyl)methanone (4-phenethylpiperazin-1-yl)-(2-s…

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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) 2.05 7.19 -60.65 0 4 -1 36 326.445 4 ↓
    Mid Mid (pH 6-8) 1.32 7.63 -32.72 1 4 0 39 327.453 4 ↓
    Lo Low (pH 4.5-6) 1.32 9.85 -63.78 2 4 1 41 328.461 4 ↓

    Analogs

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    Popular Name: [4-[(2R)-2-hydroxy-2-phenyl-ethyl]piperazin-1-yl]-(2-methoxy-3-pyridyl)methanone [4-[(2R)-2-hydroxy-2-phenyl-ethy…

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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) 0.72 2.84 -14.32 1 6 0 66 341.411 5 ↓
    Lo Low (pH 4.5-6) 0.72 4.74 -52.55 2 6 1 67 342.419 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [4-[(2S)-2-hydroxy-2-phenyl-ethyl]piperazin-1-yl]-(2-methoxy-3-pyridyl)methanone [4-[(2S)-2-hydroxy-2-phenyl-ethy…

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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) 0.72 2.74 -15.1 1 6 0 66 341.411 5 ↓
    Lo Low (pH 4.5-6) 0.72 5.03 -52.98 2 6 1 67 342.419 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [4-[(2R)-2-hydroxy-2-phenyl-ethyl]piperazin-1-yl]-(6-methoxy-3-pyridyl)methanone [4-[(2R)-2-hydroxy-2-phenyl-ethy…

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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 2.12 -10.47 1 6 0 66 341.411 5 ↓
    Lo Low (pH 4.5-6) 0.77 4.37 -51.33 2 6 1 67 342.419 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [4-[(2S)-2-hydroxy-2-phenyl-ethyl]piperazin-1-yl]-(6-methoxy-3-pyridyl)methanone [4-[(2S)-2-hydroxy-2-phenyl-ethy…

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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 2.12 -11.36 1 6 0 66 341.411 5 ↓
    Lo Low (pH 4.5-6) 0.77 4.35 -52.57 2 6 1 67 342.419 5 ↓

    Parameters Provided:

    ring.id = 61312
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 = 61312 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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    //zinc12.docking.org/results/combination?ring.id=61312&filter.purchasability=annotated

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    line: 245