UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

20781326
20781326
20781329
20781329

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Popular Name: (6R)-8-(4-ethylpiperazine-1-carbonyl)-11-methyl-6-(3-methyl-2-thienyl)-6,7-dihydropyrido[2,1-d][1,5] (6R)-8-(4-ethylpiperazine-1-carb…

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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) 3.87 11.87 -21.51 0 5 0 46 479.671 3 ↓

Analogs

20781326
20781326
20781329
20781329

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Popular Name: (6S)-8-(4-ethylpiperazine-1-carbonyl)-11-methyl-6-(3-methyl-2-thienyl)-6,7-dihydropyrido[2,1-d][1,5] (6S)-8-(4-ethylpiperazine-1-carb…

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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) 3.87 11.82 -21.97 0 5 0 46 479.671 3 ↓

Analogs

11814481
11814481

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Popular Name: 4-[(6S)-6-(2-chlorophenyl)-11-methyl-9-oxo-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carbonyl]p 4-[(6S)-6-(2-chlorophenyl)-11-me…

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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) 3.23 0.57 -21.47 0 6 0 63 494.016 2 ↓

Analogs

11814480
11814480

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Popular Name: 4-[(6R)-6-(2-chlorophenyl)-11-methyl-9-oxo-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carbonyl]p 4-[(6R)-6-(2-chlorophenyl)-11-me…

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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) 3.23 0.32 -29.04 0 6 0 63 494.016 2 ↓

Analogs

11838838
11838838

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Popular Name: (6S)-11-methyl-N-[(5-methylpyrazin-2-yl)methyl]-9-oxo-6-(2-thienyl)-6,7-dihydropyrido[2,1-d][1,5]ben (6S)-11-methyl-N-[(5-methylpyraz…

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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) 3.60 -2.29 -22.15 1 6 0 77 474.611 4 ↓

Analogs

11838837
11838837

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Popular Name: (6R)-11-methyl-N-[(5-methylpyrazin-2-yl)methyl]-9-oxo-6-(2-thienyl)-6,7-dihydropyrido[2,1-d][1,5]ben (6R)-11-methyl-N-[(5-methylpyraz…

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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) 3.60 -2.76 -22.12 1 6 0 77 474.611 4 ↓

Analogs

11840651
11840651

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Popular Name: 4-[(6S)-6-(2,4-difluorophenyl)-11-methyl-9-oxo-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carbon 4-[(6S)-6-(2,4-difluorophenyl)-1…

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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) 2.86 2.21 -24.83 0 6 0 63 495.551 2 ↓

Analogs

11840650
11840650

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Popular Name: 4-[(6R)-6-(2,4-difluorophenyl)-11-methyl-9-oxo-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carbon 4-[(6R)-6-(2,4-difluorophenyl)-1…

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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) 2.86 1.89 -26.12 0 6 0 63 495.551 2 ↓

Analogs

11841705
11841705

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Popular Name: (6S)-11-methyl-9-oxo-N-[2-(4-pyridyl)ethyl]-6-(2-thienyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepi (6S)-11-methyl-9-oxo-N-[2-(4-pyr…

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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) 3.97 -1.23 -25.46 1 5 0 64 473.623 5 ↓
Lo Low (pH 4.5-6) 3.97 -1.12 -53.71 2 5 1 65 474.631 5 ↓

Analogs

11841704
11841704

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Popular Name: (6R)-11-methyl-9-oxo-N-[2-(4-pyridyl)ethyl]-6-(2-thienyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepi (6R)-11-methyl-9-oxo-N-[2-(4-pyr…

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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) 3.97 -1.76 -24.26 1 5 0 64 473.623 5 ↓
Lo Low (pH 4.5-6) 3.97 -1.65 -49.27 2 5 1 65 474.631 5 ↓

Analogs

11973478
11973478
11973487
11973487
11973493
11973493

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Popular Name: (6S)-11-methyl-9-oxo-6-(3-pyridyl)-N-[(1R)-1-thiazol-2-ylethyl]-6,7-dihydropyrido[2,1-d][1,5]benzoth (6S)-11-methyl-9-oxo-6-(3-pyridy…

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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) 2.94 -1.95 -19.89 1 6 0 77 474.611 4 ↓
Lo Low (pH 4.5-6) 2.94 -1.84 -37.93 2 6 1 78 475.619 4 ↓

Analogs

11973487
11973487
11973493
11973493
11973470
11973470

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Popular Name: (6S)-11-methyl-9-oxo-6-(3-pyridyl)-N-[(1S)-1-thiazol-2-ylethyl]-6,7-dihydropyrido[2,1-d][1,5]benzoth (6S)-11-methyl-9-oxo-6-(3-pyridy…

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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) 2.94 -2.35 -18.46 1 6 0 77 474.611 4 ↓
Lo Low (pH 4.5-6) 2.94 -2.23 -34.87 2 6 1 78 475.619 4 ↓

Analogs

11973493
11973493
11973470
11973470
11973478
11973478

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Popular Name: (6R)-11-methyl-9-oxo-6-(3-pyridyl)-N-[(1R)-1-thiazol-2-ylethyl]-6,7-dihydropyrido[2,1-d][1,5]benzoth (6R)-11-methyl-9-oxo-6-(3-pyridy…

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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) 2.94 -2.35 -20.68 1 6 0 77 474.611 4 ↓
Lo Low (pH 4.5-6) 2.94 -2.23 -56.14 2 6 1 78 475.619 4 ↓

Analogs

11973470
11973470
11973478
11973478

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Popular Name: (6R)-11-methyl-9-oxo-6-(3-pyridyl)-N-[(1S)-1-thiazol-2-ylethyl]-6,7-dihydropyrido[2,1-d][1,5]benzoth (6R)-11-methyl-9-oxo-6-(3-pyridy…

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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) 2.94 -2.32 -19.79 1 6 0 77 474.611 4 ↓
Lo Low (pH 4.5-6) 2.94 -2.2 -53.77 2 6 1 78 475.619 4 ↓

Analogs

11978182
11978182

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Popular Name: (6S)-11-methyl-N-[(5-methylpyrazin-2-yl)methyl]-9-oxo-6-(3-thienyl)-6,7-dihydropyrido[2,1-d][1,5]ben (6S)-11-methyl-N-[(5-methylpyraz…

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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) 3.29 -2.13 -21.31 1 6 0 77 474.611 4 ↓

Analogs

11978179
11978179

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Popular Name: (6R)-11-methyl-N-[(5-methylpyrazin-2-yl)methyl]-9-oxo-6-(3-thienyl)-6,7-dihydropyrido[2,1-d][1,5]ben (6R)-11-methyl-N-[(5-methylpyraz…

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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) 3.29 -2.64 -22.58 1 6 0 77 474.611 4 ↓

Analogs

11978558
11978558

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Popular Name: (6S)-6-(2,4-difluorophenyl)-N-(isoxazol-3-ylmethyl)-N,11-dimethyl-9-oxo-6,7-dihydropyrido[2,1-d][1,5 (6S)-6-(2,4-difluorophenyl)-N-(i…

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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) 3.70 3.96 -19.18 0 6 0 68 493.535 4 ↓

Analogs

11978554
11978554

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Popular Name: (6R)-6-(2,4-difluorophenyl)-N-(isoxazol-3-ylmethyl)-N,11-dimethyl-9-oxo-6,7-dihydropyrido[2,1-d][1,5 (6R)-6-(2,4-difluorophenyl)-N-(i…

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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) 3.70 4.14 -30.37 0 6 0 68 493.535 4 ↓

Analogs

11978573
11978573

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Popular Name: (6S)-11-methyl-N-[(5-methylpyrazin-2-yl)methyl]-6-(3-methyl-2-thienyl)-9-oxo-6,7-dihydropyrido[2,1-d (6S)-11-methyl-N-[(5-methylpyraz…

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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) 3.98 -2.01 -22.31 1 6 0 77 488.638 4 ↓

Analogs

11978566
11978566

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Popular Name: (6R)-11-methyl-N-[(5-methylpyrazin-2-yl)methyl]-6-(3-methyl-2-thienyl)-9-oxo-6,7-dihydropyrido[2,1-d (6R)-11-methyl-N-[(5-methylpyraz…

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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) 3.98 -2.31 -21.96 1 6 0 77 488.638 4 ↓

Analogs

11979528
11979528
11979534
11979534
11979544
11979544

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Popular Name: (6S)-N-[(2R)-2-hydroxypropyl]-11-methyl-9-oxo-6-(2-pyridyl)-2-(trifluoromethyl)-6,7-dihydropyrido[2, (6S)-N-[(2R)-2-hydroxypropyl]-11…

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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) 3.20 -1.84 -16.91 2 6 0 84 489.519 5 ↓

Analogs

11979534
11979534
11979544
11979544
11979524
11979524

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Popular Name: (6S)-N-[(2S)-2-hydroxypropyl]-11-methyl-9-oxo-6-(2-pyridyl)-2-(trifluoromethyl)-6,7-dihydropyrido[2, (6S)-N-[(2S)-2-hydroxypropyl]-11…

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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) 3.20 -1.9 -19.39 2 6 0 84 489.519 5 ↓

Analogs

11979544
11979544
11979524
11979524
11979528
11979528

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Popular Name: (6R)-N-[(2R)-2-hydroxypropyl]-11-methyl-9-oxo-6-(2-pyridyl)-2-(trifluoromethyl)-6,7-dihydropyrido[2, (6R)-N-[(2R)-2-hydroxypropyl]-11…

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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) 3.20 -1.68 -18.5 2 6 0 84 489.519 5 ↓

Analogs

11979524
11979524
11979528
11979528

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Popular Name: (6R)-N-[(2S)-2-hydroxypropyl]-11-methyl-9-oxo-6-(2-pyridyl)-2-(trifluoromethyl)-6,7-dihydropyrido[2, (6R)-N-[(2S)-2-hydroxypropyl]-11…

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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) 3.20 -1.75 -18.72 2 6 0 84 489.519 5 ↓

Analogs

11982970
11982970
11982973
11982973
11982975
11982975

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Popular Name: (6S)-N-[(2R)-2-hydroxypropyl]-11-methyl-9-oxo-6-phenyl-2-(trifluoromethyl)-6,7-dihydropyrido[2,1-d][ (6S)-N-[(2R)-2-hydroxypropyl]-11…

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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) 4.37 -0.45 -18.89 2 5 0 71 488.531 5 ↓

Analogs

11982973
11982973
11982975
11982975
11982966
11982966

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Popular Name: (6S)-N-[(2S)-2-hydroxypropyl]-11-methyl-9-oxo-6-phenyl-2-(trifluoromethyl)-6,7-dihydropyrido[2,1-d][ (6S)-N-[(2S)-2-hydroxypropyl]-11…

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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) 4.37 -0.44 -19.86 2 5 0 71 488.531 5 ↓

Analogs

11982975
11982975
11982966
11982966
11982970
11982970

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Popular Name: (6R)-N-[(2R)-2-hydroxypropyl]-11-methyl-9-oxo-6-phenyl-2-(trifluoromethyl)-6,7-dihydropyrido[2,1-d][ (6R)-N-[(2R)-2-hydroxypropyl]-11…

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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) 4.37 -0.94 -18.92 2 5 0 71 488.531 5 ↓

Analogs

11982966
11982966
11982970
11982970
11982973
11982973

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Popular Name: (6R)-N-[(2S)-2-hydroxypropyl]-11-methyl-9-oxo-6-phenyl-2-(trifluoromethyl)-6,7-dihydropyrido[2,1-d][ (6R)-N-[(2S)-2-hydroxypropyl]-11…

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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) 4.37 -0.92 -18.28 2 5 0 71 488.531 5 ↓

Analogs

11995890
11995890

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Popular Name: (6S)-11-methyl-9-oxo-6-(3-pyridyl)-N-(thiazol-2-ylmethyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepi (6S)-11-methyl-9-oxo-6-(3-pyridy…

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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) 2.38 -2.41 -23.3 1 6 0 77 460.584 4 ↓

Analogs

11995889
11995889

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Popular Name: (6R)-11-methyl-9-oxo-6-(3-pyridyl)-N-(thiazol-2-ylmethyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepi (6R)-11-methyl-9-oxo-6-(3-pyridy…

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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) 2.38 -3 -23.29 1 6 0 77 460.584 4 ↓

Analogs

11996011
11996011

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Popular Name: (6S)-6-(3,4-difluorophenyl)-11-methyl-9-oxo-N-(3-pyridylmethyl)-6,7-dihydropyrido[2,1-d][1,5]benzoth (6S)-6-(3,4-difluorophenyl)-11-m…

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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) 3.97 0.81 -28.6 1 5 0 64 489.547 4 ↓

Analogs

11996010
11996010

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Popular Name: (6R)-6-(3,4-difluorophenyl)-11-methyl-9-oxo-N-(3-pyridylmethyl)-6,7-dihydropyrido[2,1-d][1,5]benzoth (6R)-6-(3,4-difluorophenyl)-11-m…

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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) 3.97 0.29 -24.95 1 5 0 64 489.547 4 ↓

Analogs

11996119
11996119

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Popular Name: (6S)-6-(3,4-difluorophenyl)-11-methyl-9-oxo-N-(2-pyridylmethyl)-6,7-dihydropyrido[2,1-d][1,5]benzoth (6S)-6-(3,4-difluorophenyl)-11-m…

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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) 4.04 0.63 -26.42 1 5 0 64 489.547 4 ↓

Analogs

11996118
11996118

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Popular Name: (6R)-6-(3,4-difluorophenyl)-11-methyl-9-oxo-N-(2-pyridylmethyl)-6,7-dihydropyrido[2,1-d][1,5]benzoth (6R)-6-(3,4-difluorophenyl)-11-m…

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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) 4.04 0.1 -24.04 1 5 0 64 489.547 4 ↓

Analogs

11998184
11998184
11998187
11998187
11998191
11998191

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Popular Name: (6S)-6-(1,3-benzodioxol-5-yl)-N,11-dimethyl-9-oxo-N-[(3R)-tetrahydrofuran-3-yl]-6,7-dihydropyrido[2, (6S)-6-(1,3-benzodioxol-5-yl)-N,…

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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) 3.32 -0.65 -26.03 0 7 0 70 490.581 3 ↓

Analogs

11998187
11998187
11998191
11998191
11998182
11998182

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Popular Name: (6S)-6-(1,3-benzodioxol-5-yl)-N,11-dimethyl-9-oxo-N-[(3S)-tetrahydrofuran-3-yl]-6,7-dihydropyrido[2, (6S)-6-(1,3-benzodioxol-5-yl)-N,…

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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) 3.32 -0.52 -28.22 0 7 0 70 490.581 3 ↓

Analogs

11998191
11998191
11998182
11998182
11998184
11998184

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-6-(1,3-benzodioxol-5-yl)-N,11-dimethyl-9-oxo-N-[(3R)-tetrahydrofuran-3-yl]-6,7-dihydropyrido[2, (6R)-6-(1,3-benzodioxol-5-yl)-N,…

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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) 3.32 -0.78 -22.88 0 7 0 70 490.581 3 ↓

Analogs

11998182
11998182
11998184
11998184
11998187
11998187

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-6-(1,3-benzodioxol-5-yl)-N,11-dimethyl-9-oxo-N-[(3S)-tetrahydrofuran-3-yl]-6,7-dihydropyrido[2, (6R)-6-(1,3-benzodioxol-5-yl)-N,…

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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) 3.32 -0.69 -25.34 0 7 0 70 490.581 3 ↓

Analogs

12000248
12000248

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Popular Name: (6S)-N-(2-methoxyethyl)-11-methyl-9-oxo-6-(2-thienyl)-2-(trifluoromethyl)-6,7-dihydropyrido[2,1-d][1 (6S)-N-(2-methoxyethyl)-11-methy…

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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) 4.52 0.71 -21.3 1 5 0 60 494.56 6 ↓

Analogs

12000244
12000244

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Popular Name: (6R)-N-(2-methoxyethyl)-11-methyl-9-oxo-6-(2-thienyl)-2-(trifluoromethyl)-6,7-dihydropyrido[2,1-d][1 (6R)-N-(2-methoxyethyl)-11-methy…

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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) 4.52 0.27 -19.84 1 5 0 60 494.56 6 ↓

Analogs

12000593
12000593
12455706
12455706
12455709
12455709

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Popular Name: (6S)-3-chloro-N-ethyl-6-(2-methoxyphenyl)-11-methyl-9-oxo-6,7-dihydropyrido[2,1-d][1,5]benzothiazepi (6S)-3-chloro-N-ethyl-6-(2-metho…

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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) 4.59 -0.05 -19.53 1 5 0 60 454.979 4 ↓

Analogs

12455706
12455706
12455709
12455709
12000588
12000588

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-3-chloro-N-ethyl-6-(2-methoxyphenyl)-11-methyl-9-oxo-6,7-dihydropyrido[2,1-d][1,5]benzothiazepi (6R)-3-chloro-N-ethyl-6-(2-metho…

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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) 4.59 -0.37 -19.68 1 5 0 60 454.979 4 ↓

Analogs

12003046
12003046

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Popular Name: (6S)-3-chloro-N-isobutyl-11-methyl-9-oxo-6-(3-thienyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine- (6S)-3-chloro-N-isobutyl-11-meth…

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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) 4.92 -0.2 -19.72 1 4 0 51 459.036 4 ↓

Analogs

12003040
12003040

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Popular Name: (6R)-3-chloro-N-isobutyl-11-methyl-9-oxo-6-(3-thienyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine- (6R)-3-chloro-N-isobutyl-11-meth…

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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) 4.92 -0.71 -18.17 1 4 0 51 459.036 4 ↓

Analogs

12021458
12021458

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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) 3.93 -0.29 -23.53 1 6 0 77 489.018 6 ↓

Analogs

12021453
12021453

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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) 3.93 -0.48 -22.72 1 6 0 77 489.018 6 ↓

Analogs

12022214
12022214

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Popular Name: (6S)-3-chloro-11-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-9-oxo-6-(2-thienyl)-6,7-dihydropyr (6S)-3-chloro-11-methyl-N-[(4-me…

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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) 4.42 -0.77 -23.02 1 7 0 90 499.017 4 ↓

Analogs

12022211
12022211

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Popular Name: (6R)-3-chloro-11-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-9-oxo-6-(2-thienyl)-6,7-dihydropyr (6R)-3-chloro-11-methyl-N-[(4-me…

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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) 4.42 -1.12 -18.88 1 7 0 90 499.017 4 ↓

Analogs

12023549
12023549

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Popular Name: (6S)-N-(3-methoxypropyl)-11-methyl-9-oxo-6-(2-pyridyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine- (6S)-N-(3-methoxypropyl)-11-meth…

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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) 2.64 -2.03 -19.07 1 6 0 73 435.549 6 ↓

Analogs

12023545
12023545

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Popular Name: (6R)-N-(3-methoxypropyl)-11-methyl-9-oxo-6-(2-pyridyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine- (6R)-N-(3-methoxypropyl)-11-meth…

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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) 2.64 -1.86 -21.61 1 6 0 73 435.549 6 ↓

Parameters Provided:

ring.id = 22340
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 = 22340 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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