UCSF
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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) 2.76 7.92 -16.62 2 10 0 123 479.489 7 ↓
Mid Mid (pH 6-8) 2.94 6.28 -52.62 1 10 -1 130 478.481 7 ↓

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) 2.76 7.99 -13.35 2 10 0 123 479.489 7 ↓
Mid Mid (pH 6-8) 2.94 6.35 -51.38 1 10 -1 130 478.481 7 ↓

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) 2.76 7.98 -13.28 2 10 0 123 479.489 7 ↓
Mid Mid (pH 6-8) 2.94 6.31 -51.71 1 10 -1 130 478.481 7 ↓

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) 2.76 8.02 -14.17 2 10 0 123 479.489 7 ↓
Mid Mid (pH 6-8) 2.94 6.37 -52.11 1 10 -1 130 478.481 7 ↓

Analogs

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Popular Name: (4aR,8aS)-3-[3-[(3R)-3-methylpiperidine-1-carbonyl]phenyl]-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-d (4aR,8aS)-3-[3-[(3R)-3-methylpip…

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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) 2.06 8.25 -15.89 1 6 0 70 367.449 2 ↓
Mid Mid (pH 6-8) 2.24 6.53 -52.79 0 6 -1 76 366.441 2 ↓

Analogs

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Popular Name: (4aR,8aS)-3-[3-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-d (4aR,8aS)-3-[3-[(3S)-3-methylpip…

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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) 2.06 8.24 -16.31 1 6 0 70 367.449 2 ↓
Mid Mid (pH 6-8) 2.24 6.53 -53.13 0 6 -1 76 366.441 2 ↓

Analogs

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Popular Name: (4aS,8aS)-3-[3-[(3R)-3-methylpiperidine-1-carbonyl]phenyl]-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-d (4aS,8aS)-3-[3-[(3R)-3-methylpip…

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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) 2.06 8.31 -11.19 1 6 0 70 367.449 2 ↓
Mid Mid (pH 6-8) 2.24 6.6 -50.95 0 6 -1 76 366.441 2 ↓

Analogs

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Popular Name: (4aS,8aS)-3-[3-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-d (4aS,8aS)-3-[3-[(3S)-3-methylpip…

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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) 2.06 8.31 -11.52 1 6 0 70 367.449 2 ↓
Mid Mid (pH 6-8) 2.24 6.6 -51.19 0 6 -1 76 366.441 2 ↓

Analogs

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Popular Name: 3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-allyl-benzamide 3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a…

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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) 1.78 5.38 -15.99 2 6 0 79 325.368 4 ↓
Mid Mid (pH 6-8) 1.96 3.67 -53.03 1 6 -1 85 324.36 4 ↓

Analogs

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Popular Name: 3-[(4aS,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-allyl-benzamide 3-[(4aS,8aS)-1,4-dioxo-4a,5,8,8a…

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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) 1.78 5.42 -11.96 2 6 0 79 325.368 4 ↓
Mid Mid (pH 6-8) 1.96 3.74 -51.68 1 6 -1 85 324.36 4 ↓

Analogs

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Popular Name: 3-[(4aR,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-allyl-benzamide 3-[(4aR,8aR)-1,4-dioxo-4a,5,8,8a…

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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) 1.78 5.42 -11.99 2 6 0 79 325.368 4 ↓
Mid Mid (pH 6-8) 1.96 3.74 -51.73 1 6 -1 85 324.36 4 ↓

Analogs

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Popular Name: 3-[(4aR,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-allyl-benzamide 3-[(4aR,8aS)-1,4-dioxo-4a,5,8,8a…

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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) 1.78 5.45 -12.84 2 6 0 79 325.368 4 ↓
Mid Mid (pH 6-8) 1.96 3.75 -52.28 1 6 -1 85 324.36 4 ↓

Analogs

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Popular Name: 3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-isopentyl-benzamide 3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a…

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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) 2.79 6.88 -16.22 2 6 0 79 355.438 5 ↓
Mid Mid (pH 6-8) 2.97 5.17 -53.17 1 6 -1 85 354.43 5 ↓

Analogs

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Popular Name: 3-[(4aS,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-isopentyl-benzamide 3-[(4aS,8aS)-1,4-dioxo-4a,5,8,8a…

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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) 2.79 6.93 -12.14 2 6 0 79 355.438 5 ↓
Mid Mid (pH 6-8) 2.97 5.23 -51.9 1 6 -1 85 354.43 5 ↓

Analogs

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Popular Name: 3-[(4aR,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-isopentyl-benzamide 3-[(4aR,8aR)-1,4-dioxo-4a,5,8,8a…

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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) 2.79 6.91 -12.11 2 6 0 79 355.438 5 ↓
Mid Mid (pH 6-8) 2.97 5.23 -51.9 1 6 -1 85 354.43 5 ↓

Analogs

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Popular Name: 3-[(4aR,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-isopentyl-benzamide 3-[(4aR,8aS)-1,4-dioxo-4a,5,8,8a…

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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) 2.79 6.93 -12.95 2 6 0 79 355.438 5 ↓
Mid Mid (pH 6-8) 2.97 5.25 -52.5 1 6 -1 85 354.43 5 ↓

Analogs

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Popular Name: 3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[(1R)-1-methylpropyl]benzamide 3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a…

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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) 2.34 6.59 -16.28 2 6 0 79 341.411 4 ↓
Mid Mid (pH 6-8) 2.53 4.9 -53.88 1 6 -1 85 340.403 4 ↓

Analogs

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Popular Name: 3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[(1S)-1-methylpropyl]benzamide 3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a…

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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) 2.34 6.59 -16.28 2 6 0 79 341.411 4 ↓
Mid Mid (pH 6-8) 2.53 4.9 -53.82 1 6 -1 85 340.403 4 ↓

Analogs

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Popular Name: 3-[(4aS,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[(1R)-1-methylpropyl]benzamide 3-[(4aS,8aS)-1,4-dioxo-4a,5,8,8a…

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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) 2.34 6.65 -12.25 2 6 0 79 341.411 4 ↓
Mid Mid (pH 6-8) 2.53 4.96 -52.49 1 6 -1 85 340.403 4 ↓

Analogs

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Popular Name: 3-[(4aS,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[(1S)-1-methylpropyl]benzamide 3-[(4aS,8aS)-1,4-dioxo-4a,5,8,8a…

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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) 2.34 6.65 -12.26 2 6 0 79 341.411 4 ↓
Mid Mid (pH 6-8) 2.53 4.96 -52.49 1 6 -1 85 340.403 4 ↓

Analogs

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Popular Name: 3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]benzamid 3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a…

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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) 3.00 7.89 -19.78 2 7 0 88 419.481 6 ↓
Mid Mid (pH 6-8) 3.18 6.2 -56.55 1 7 -1 94 418.473 6 ↓

Analogs

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Popular Name: 3-[(4aS,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]benzamid 3-[(4aS,8aS)-1,4-dioxo-4a,5,8,8a…

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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) 3.00 7.95 -15.85 2 7 0 88 419.481 6 ↓
Mid Mid (pH 6-8) 3.18 6.27 -55.21 1 7 -1 94 418.473 6 ↓

Analogs

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Popular Name: 3-[(4aR,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]benzamid 3-[(4aR,8aR)-1,4-dioxo-4a,5,8,8a…

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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) 3.00 7.95 -15.88 2 7 0 88 419.481 6 ↓
Mid Mid (pH 6-8) 3.18 6.26 -55.21 1 7 -1 94 418.473 6 ↓

Analogs

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Popular Name: 3-[(4aR,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]benzamid 3-[(4aR,8aS)-1,4-dioxo-4a,5,8,8a…

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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) 3.00 7.97 -16.7 2 7 0 88 419.481 6 ↓

Analogs

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Popular Name: 3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-(4-ethyl-5-methyl-thiazol-2-yl)ben 3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a…

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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) 2.90 8.02 -16.3 2 7 0 91 410.499 4 ↓
Mid Mid (pH 6-8) 3.09 6.31 -51.29 1 7 -1 98 409.491 4 ↓

Analogs

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Popular Name: 3-[(4aS,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-(4-ethyl-5-methyl-thiazol-2-yl)ben 3-[(4aS,8aS)-1,4-dioxo-4a,5,8,8a…

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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) 2.90 8.07 -12.73 2 7 0 91 410.499 4 ↓
Mid Mid (pH 6-8) 3.09 6.37 -50.31 1 7 -1 98 409.491 4 ↓

Analogs

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Popular Name: 3-[(4aR,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-(4-ethyl-5-methyl-thiazol-2-yl)ben 3-[(4aR,8aR)-1,4-dioxo-4a,5,8,8a…

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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) 2.90 8.07 -12.78 2 7 0 91 410.499 4 ↓
Mid Mid (pH 6-8) 3.09 6.37 -50.29 1 7 -1 98 409.491 4 ↓

Analogs

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Popular Name: 3-[(4aR,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-(4-ethyl-5-methyl-thiazol-2-yl)ben 3-[(4aR,8aS)-1,4-dioxo-4a,5,8,8a…

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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) 2.90 8.09 -13.58 2 7 0 91 410.499 4 ↓
Mid Mid (pH 6-8) 3.09 6.39 -51.02 1 7 -1 98 409.491 4 ↓

Analogs

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Popular Name: 3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[4-[(3-cyano-2-pyridyl)oxy]-2-meth 3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a…

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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) 3.77 9.4 -25.18 2 9 0 124 493.523 5 ↓
Mid Mid (pH 6-8) 3.96 7.75 -61.95 1 9 -1 131 492.515 5 ↓

Analogs

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Popular Name: 3-[(4aS,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[4-[(3-cyano-2-pyridyl)oxy]-2-meth 3-[(4aS,8aS)-1,4-dioxo-4a,5,8,8a…

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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) 3.77 9.47 -20.85 2 9 0 124 493.523 5 ↓
Mid Mid (pH 6-8) 3.96 7.83 -59.51 1 9 -1 131 492.515 5 ↓

Analogs

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Popular Name: 3-[(4aR,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[4-[(3-cyano-2-pyridyl)oxy]-2-meth 3-[(4aR,8aR)-1,4-dioxo-4a,5,8,8a…

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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) 3.77 9.4 -21.14 2 9 0 124 493.523 5 ↓
Mid Mid (pH 6-8) 3.96 7.7 -60.38 1 9 -1 131 492.515 5 ↓

Analogs

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Popular Name: 3-[(4aR,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[4-[(3-cyano-2-pyridyl)oxy]-2-meth 3-[(4aR,8aS)-1,4-dioxo-4a,5,8,8a…

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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) 3.77 9.48 -21.68 2 9 0 124 493.523 5 ↓
Mid Mid (pH 6-8) 3.96 7.85 -60.08 1 9 -1 131 492.515 5 ↓

Analogs

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Popular Name: (4aR,8aS)-3-[3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]-4a,5,8,8a-tetrahydro-2H-phthalaz (4aR,8aS)-3-[3-[4-(2,3-dimethylp…

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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) 3.30 11.74 -15.88 1 7 0 73 458.562 3 ↓
Hi High (pH 8-9.5) 3.48 10.05 -52.02 0 7 -1 79 457.554 3 ↓
Mid Mid (pH 6-8) 3.30 11.54 -49.42 2 7 1 74 459.57 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,8aS)-3-[3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]-4a,5,8,8a-tetrahydro-2H-phthalaz (4aS,8aS)-3-[3-[4-(2,3-dimethylp…

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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) 3.30 11.81 -11.39 1 7 0 73 458.562 3 ↓
Hi High (pH 8-9.5) 3.48 10.1 -50.3 0 7 -1 79 457.554 3 ↓
Mid Mid (pH 6-8) 3.30 11.59 -45.5 2 7 1 74 459.57 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,8aR)-3-[3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]-4a,5,8,8a-tetrahydro-2H-phthalaz (4aR,8aR)-3-[3-[4-(2,3-dimethylp…

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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) 3.30 11.8 -12.01 1 7 0 73 458.562 3 ↓
Hi High (pH 8-9.5) 3.48 10.09 -50.61 0 7 -1 79 457.554 3 ↓
Mid Mid (pH 6-8) 3.30 11.58 -46.34 2 7 1 74 459.57 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,8aR)-3-[3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]-4a,5,8,8a-tetrahydro-2H-phthalaz (4aS,8aR)-3-[3-[4-(2,3-dimethylp…

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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) 3.30 11.82 -12.27 1 7 0 73 458.562 3 ↓
Hi High (pH 8-9.5) 3.48 10.1 -50.92 0 7 -1 79 457.554 3 ↓
Mid Mid (pH 6-8) 3.30 11.63 -46.25 2 7 1 74 459.57 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[(3,5-dimethyl-1-phenyl-pyrazol-4- 3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a…

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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) 2.40 11.54 -22.97 1 8 0 88 483.572 5 ↓
Mid Mid (pH 6-8) 2.59 9.84 -62.59 0 8 -1 94 482.564 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4aS,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[(3,5-dimethyl-1-phenyl-pyrazol-4- 3-[(4aS,8aS)-1,4-dioxo-4a,5,8,8a…

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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) 2.40 11.62 -18.57 1 8 0 88 483.572 5 ↓
Mid Mid (pH 6-8) 2.59 9.9 -60.39 0 8 -1 94 482.564 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4aR,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[(3,5-dimethyl-1-phenyl-pyrazol-4- 3-[(4aR,8aR)-1,4-dioxo-4a,5,8,8a…

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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) 2.40 11.61 -19.11 1 8 0 88 483.572 5 ↓
Mid Mid (pH 6-8) 2.59 9.89 -60.92 0 8 -1 94 482.564 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4aR,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[(3,5-dimethyl-1-phenyl-pyrazol-4- 3-[(4aR,8aS)-1,4-dioxo-4a,5,8,8a…

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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) 2.40 11.62 -19.41 1 8 0 88 483.572 5 ↓
Mid Mid (pH 6-8) 2.59 9.92 -60.84 0 8 -1 94 482.564 5 ↓

Parameters Provided:

ring.id = 144065
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 = 144065 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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