UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-(cyclopropylamino)-4-[4-[[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]amino]-1-piperidyl]cyclobut-3- 3-(cyclopropylamino)-4-[4-[[2-(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) -0.68 3.73 -39.71 3 7 1 94 432.426 4 ↓
Mid Mid (pH 6-8) -0.68 4.51 -21.4 2 7 0 96 431.418 4 ↓

Analogs

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Popular Name: 5-chloro-N-[1-[2-(cyclopropylamino)-3,4-dioxo-cyclobuten-1-yl]-4-piperidyl]indoline-1-carboxamide 5-chloro-N-[1-[2-(cyclopropylami…

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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) -0.44 4.46 -37.81 3 7 1 88 415.901 2 ↓
Mid Mid (pH 6-8) -0.44 5.24 -21.53 2 7 0 91 414.893 2 ↓

Analogs

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Popular Name: N-[1-[2-(cyclopropylamino)-3,4-dioxo-cyclobuten-1-yl]-4-piperidyl]-5-(dimethylsulfamoyl)indoline-1-c N-[1-[2-(cyclopropylamino)-3,4-d…

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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) -1.80 1.94 -44.58 3 10 1 126 488.59 4 ↓
Mid Mid (pH 6-8) -1.80 2.72 -28.16 2 10 0 128 487.582 4 ↓

Analogs

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Popular Name: N-[(3S)-1-[2-(cyclopropylamino)-3,4-dioxo-cyclobuten-1-yl]-3-piperidyl]-5-methylsulfonyl-indoline-1- N-[(3S)-1-[2-(cyclopropylamino)-…

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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) -2.25 1.49 -48.88 3 9 1 122 459.548 3 ↓
Mid Mid (pH 6-8) -2.25 2.27 -31.87 2 9 0 125 458.54 3 ↓

Analogs

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Popular Name: N-[1-[2-(cyclopropylamino)-3,4-dioxo-cyclobuten-1-yl]-4-piperidyl]-5-phenyl-indoline-1-carboxamide N-[1-[2-(cyclopropylamino)-3,4-d…

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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) 0.68 7.35 -39.09 3 7 1 88 457.554 3 ↓
Mid Mid (pH 6-8) 0.68 8.13 -23.33 2 7 0 91 456.546 3 ↓

Analogs

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Popular Name: (2R)-2-methyl-N-phenyl-piperidine-1-carboxamidine (2R)-2-methyl-N-phenyl-piperidin…

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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) -1.59 8.49 -25.27 3 3 1 41 218.324 2 ↓
Mid Mid (pH 6-8) 2.60 9.34 -4.85 2 3 0 42 217.316 2 ↓

Analogs

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Popular Name: (3R)-3-methyl-N-phenyl-piperidine-1-carboxamidine (3R)-3-methyl-N-phenyl-piperidin…

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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) -1.71 9.03 -25.34 3 3 1 41 218.324 2 ↓
Mid Mid (pH 6-8) 2.51 8.67 -5.77 2 3 0 42 217.316 2 ↓

Analogs

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Popular Name: (3S)-3-methyl-N-phenyl-piperidine-1-carboxamidine (3S)-3-methyl-N-phenyl-piperidin…

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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) -1.71 9.03 -25.32 3 3 1 41 218.324 2 ↓
Mid Mid (pH 6-8) 2.51 8.66 -5.51 2 3 0 42 217.316 2 ↓

Analogs

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Popular Name: (3S)-3-ethyl-N-phenyl-piperidine-1-carboxamidine (3S)-3-ethyl-N-phenyl-piperidine…

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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) -1.21 9.66 -25.71 3 3 1 41 232.351 3 ↓
Mid Mid (pH 6-8) 3.01 9.29 -5.39 2 3 0 42 231.343 3 ↓

Analogs

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Popular Name: (3R)-N-phenyl-3-propoxy-piperidine-1-carboxamidine (3R)-N-phenyl-3-propoxy-piperidi…

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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) -1.61 9.27 -27.11 3 4 1 50 262.377 5 ↓
Mid Mid (pH 6-8) 2.61 8.82 -6.57 2 4 0 51 261.369 5 ↓

Analogs

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Popular Name: (3S)-N-phenyl-3-propoxy-piperidine-1-carboxamidine (3S)-N-phenyl-3-propoxy-piperidi…

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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) -1.61 9.17 -26.67 3 4 1 50 262.377 5 ↓
Mid Mid (pH 6-8) 2.61 8.82 -5.26 2 4 0 51 261.369 5 ↓

Analogs

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Popular Name: (3S)-3-ethoxy-N-phenyl-piperidine-1-carboxamidine (3S)-3-ethoxy-N-phenyl-piperidin…

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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) -2.11 8.38 -26.67 3 4 1 50 248.35 4 ↓
Mid Mid (pH 6-8) 2.11 8.03 -5.46 2 4 0 51 247.342 4 ↓

Analogs

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Popular Name: (3S,6R)-6-methyl-1-(N-phenylcarbamimidoyl)piperidine-3-carboxamide (3S,6R)-6-methyl-1-(N-phenylcarb…

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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 5.67 -30.26 5 5 1 84 261.349 3 ↓
Mid Mid (pH 6-8) 1.20 5.24 -10.72 4 5 0 85 260.341 3 ↓

Analogs

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Popular Name: (2R,3R)-2,3-dimethyl-N-phenyl-piperidine-1-carboxamidine (2R,3R)-2,3-dimethyl-N-phenyl-pi…

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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) -1.35 9.52 -24.87 3 3 1 41 232.351 2 ↓
Mid Mid (pH 6-8) 2.84 9.09 -5.92 2 3 0 42 231.343 2 ↓

Analogs

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Popular Name: (2R,3S)-2,3-dimethyl-N-phenyl-piperidine-1-carboxamidine (2R,3S)-2,3-dimethyl-N-phenyl-pi…

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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) -1.35 8.86 -24.88 3 3 1 41 232.351 2 ↓
Mid Mid (pH 6-8) 2.84 9.76 -4.77 2 3 0 42 231.343 2 ↓

Analogs

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Popular Name: (2R,4R)-2,4-dimethyl-N-phenyl-piperidine-1-carboxamidine (2R,4R)-2,4-dimethyl-N-phenyl-pi…

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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) -1.35 8.98 -25.23 3 3 1 41 232.351 2 ↓
Mid Mid (pH 6-8) 2.84 9.89 -4.77 2 3 0 42 231.343 2 ↓

Analogs

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Popular Name: (2R,4S)-2,4-dimethyl-N-phenyl-piperidine-1-carboxamidine (2R,4S)-2,4-dimethyl-N-phenyl-pi…

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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) -1.35 9.57 -24.85 3 3 1 41 232.351 2 ↓
Mid Mid (pH 6-8) 2.84 9.21 -5.78 2 3 0 42 231.343 2 ↓

Analogs

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Popular Name: 3-[[4-[(3R)-3-methylpiperidine-1-carbonyl]phenyl]methylamino]-4-(1-piperidyl)cyclobut-3-ene-1,2-dion 3-[[4-[(3R)-3-methylpiperidine-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) -0.80 5.52 -36.29 2 6 1 76 396.511 3 ↓
Mid Mid (pH 6-8) -0.80 6.3 -20.67 1 6 0 79 395.503 3 ↓

Analogs

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Popular Name: 3-[[4-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]methylamino]-4-(1-piperidyl)cyclobut-3-ene-1,2-dion 3-[[4-[(3S)-3-methylpiperidine-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) -0.80 5.51 -36.49 2 6 1 76 396.511 3 ↓
Mid Mid (pH 6-8) -0.80 6.28 -20.98 1 6 0 79 395.503 3 ↓

Analogs

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Popular Name: 3-[[4-(4-methylpiperidine-1-carbonyl)phenyl]methylamino]-4-(1-piperidyl)cyclobut-3-ene-1,2-dione 3-[[4-(4-methylpiperidine-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) -0.80 5.52 -36.4 2 6 1 76 396.511 3 ↓
Mid Mid (pH 6-8) -0.79 6.29 -20.85 1 6 0 79 395.503 3 ↓

Analogs

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Popular Name: 4-[[[3,4-dioxo-2-(1-piperidyl)cyclobuten-1-yl]amino]methyl]-N-[2-(m-tolyl)ethyl]benzamide 4-[[[3,4-dioxo-2-(1-piperidyl)cy…

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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) 0.51 6.54 -38.47 3 6 1 85 432.544 6 ↓
Mid Mid (pH 6-8) 0.51 7.31 -23.33 2 6 0 88 431.536 6 ↓

Analogs

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Popular Name: N-[(4-dimethylaminophenyl)methyl]-4-[[[3,4-dioxo-2-(1-piperidyl)cyclobuten-1-yl]amino]methyl]benzami N-[(4-dimethylaminophenyl)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) -0.22 5.53 -36.92 3 7 1 88 447.559 6 ↓
Mid Mid (pH 6-8) -0.22 4.73 -39.77 3 7 1 88 447.559 6 ↓
Mid Mid (pH 6-8) -0.22 6.3 -21.74 2 7 0 91 446.551 6 ↓

Analogs

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Popular Name: 3-[[4-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonyl)phenyl]methylamino]-4-(4-methyl-1-piperidyl 3-[[4-(1,2-dihydroimidazo[1,2-a]…

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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 9.16 -52.45 2 8 1 94 470.553 3 ↓
Mid Mid (pH 6-8) 0.21 9.94 -35.61 1 8 0 97 469.545 3 ↓
Mid Mid (pH 6-8) -0.43 12.14 -74.66 3 8 2 92 471.561 4 ↓

Analogs

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Popular Name: N-(4-acetylphenyl)-4-[[[2-(4-methyl-1-piperidyl)-3,4-dioxo-cyclobuten-1-yl]amino]methyl]benzamide N-(4-acetylphenyl)-4-[[[2-(4-met…

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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) 0.12 6.08 -40.85 3 7 1 102 446.527 5 ↓
Mid Mid (pH 6-8) 0.12 6.86 -23.19 2 7 0 105 445.519 5 ↓

Analogs

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Popular Name: 4-[[[2-(4-methyl-1-piperidyl)-3,4-dioxo-cyclobuten-1-yl]amino]methyl]-N-(3-pyridylmethyl)benzamide 4-[[[2-(4-methyl-1-piperidyl)-3,…

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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) -1.31 4 -37.95 3 7 1 98 419.505 5 ↓
Mid Mid (pH 6-8) -1.31 4.78 -21.07 2 7 0 101 418.497 5 ↓

Analogs

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Popular Name: N-(3-methoxyphenyl)-4-[[[2-(4-methyl-1-piperidyl)-3,4-dioxo-cyclobuten-1-yl]amino]methyl]benzamide N-(3-methoxyphenyl)-4-[[[2-(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) 0.25 4.96 -40.58 3 7 1 94 434.516 5 ↓
Mid Mid (pH 6-8) 0.25 5.74 -24.45 2 7 0 97 433.508 5 ↓

Analogs

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Popular Name: N-(4-methoxyphenyl)-4-[[[2-(4-methyl-1-piperidyl)-3,4-dioxo-cyclobuten-1-yl]amino]methyl]benzamide N-(4-methoxyphenyl)-4-[[[2-(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) 0.28 4.97 -38.66 3 7 1 94 434.516 5 ↓
Mid Mid (pH 6-8) 0.28 5.74 -21.8 2 7 0 97 433.508 5 ↓

Analogs

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Popular Name: N-[(2-chlorophenyl)methyl]-4-[[[2-(4-methyl-1-piperidyl)-3,4-dioxo-cyclobuten-1-yl]amino]methyl]benz N-[(2-chlorophenyl)methyl]-4-[[[…

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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) 0.55 6.2 -36.83 3 6 1 85 452.962 5 ↓
Mid Mid (pH 6-8) 0.55 6.98 -20.32 2 6 0 88 451.954 5 ↓

Analogs

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Popular Name: 3-[[4-(indoline-1-carbonyl)phenyl]methylamino]-4-(4-methyl-1-piperidyl)cyclobut-3-ene-1,2-dione 3-[[4-(indoline-1-carbonyl)pheny…

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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) 0.46 7.33 -41.16 2 6 1 76 430.528 3 ↓
Mid Mid (pH 6-8) 0.46 8.11 -24.68 1 6 0 79 429.52 3 ↓

Analogs

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Popular Name: 3-[[4-(4-methylpiperidine-1-carbonyl)phenyl]methylamino]-4-(4-methyl-1-piperidyl)cyclobut-3-ene-1,2- 3-[[4-(4-methylpiperidine-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) -0.55 6.19 -36.61 2 6 1 76 410.538 3 ↓
Mid Mid (pH 6-8) -0.55 6.97 -19.95 1 6 0 79 409.53 3 ↓

Analogs

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Popular Name: N-cyclohexyl-N-methyl-4-[[[2-(4-methyl-1-piperidyl)-3,4-dioxo-cyclobuten-1-yl]amino]methyl]benzamide N-cyclohexyl-N-methyl-4-[[[2-(4-…

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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) 0.20 6.89 -38.63 2 6 1 76 424.565 4 ↓
Mid Mid (pH 6-8) 0.20 7.66 -18.46 1 6 0 79 423.557 4 ↓

Analogs

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Popular Name: N-(2,5-dimethoxyphenyl)-4-[[[2-(4-methyl-1-piperidyl)-3,4-dioxo-cyclobuten-1-yl]amino]methyl]benzami N-(2,5-dimethoxyphenyl)-4-[[[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) 0.26 4.36 -39.65 3 8 1 103 464.542 6 ↓
Mid Mid (pH 6-8) 0.26 5.14 -23.48 2 8 0 106 463.534 6 ↓

Analogs

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Popular Name: 4-[[[2-(4-methyl-1-piperidyl)-3,4-dioxo-cyclobuten-1-yl]amino]methyl]-N-phenethyl-benzamide 4-[[[2-(4-methyl-1-piperidyl)-3,…

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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) 0.33 6.55 -38.62 3 6 1 85 432.544 6 ↓
Mid Mid (pH 6-8) 0.33 7.33 -21.91 2 6 0 88 431.536 6 ↓

Analogs

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Popular Name: 3-(4-methyl-1-piperidyl)-4-[[4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]methylamino]cyclo 3-(4-methyl-1-piperidyl)-4-[[4-(…

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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) 0.28 9.13 -39.36 2 6 1 76 470.593 4 ↓
Mid Mid (pH 6-8) 0.28 9.91 -18.89 1 6 0 79 469.585 4 ↓

Analogs

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Popular Name: N-(3-acetylphenyl)-4-[[[2-(4-methyl-1-piperidyl)-3,4-dioxo-cyclobuten-1-yl]amino]methyl]benzamide N-(3-acetylphenyl)-4-[[[2-(4-met…

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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) 0.10 6.07 -39.98 3 7 1 102 446.527 5 ↓
Mid Mid (pH 6-8) 0.10 6.87 -23.23 2 7 0 105 445.519 5 ↓

Analogs

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Popular Name: N-[(3-methoxyphenyl)methyl]-4-[[[2-(4-methyl-1-piperidyl)-3,4-dioxo-cyclobuten-1-yl]amino]methyl]ben N-[(3-methoxyphenyl)methyl]-4-[[…

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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) -0.04 5.08 -37.67 3 7 1 94 448.543 6 ↓
Mid Mid (pH 6-8) -0.04 5.86 -21.02 2 7 0 97 447.535 6 ↓

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Popular Name: N-[(4-fluorophenyl)methyl]-4-[[[2-(4-methyl-1-piperidyl)-3,4-dioxo-cyclobuten-1-yl]amino]methyl]benz N-[(4-fluorophenyl)methyl]-4-[[[…

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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) 0.09 5.85 -37.04 3 6 1 85 436.507 5 ↓
Mid Mid (pH 6-8) 0.09 6.63 -20.06 2 6 0 88 435.499 5 ↓

Analogs

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Popular Name: N-(4-isopropylphenyl)-4-[[[2-(4-methyl-1-piperidyl)-3,4-dioxo-cyclobuten-1-yl]amino]methyl]benzamide N-(4-isopropylphenyl)-4-[[[2-(4-…

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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) 1.73 7.58 -37.35 3 6 1 85 446.571 5 ↓
Mid Mid (pH 6-8) 1.73 8.36 -20.8 2 6 0 88 445.563 5 ↓

Analogs

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Popular Name: 4-[[[2-(4-methyl-1-piperidyl)-3,4-dioxo-cyclobuten-1-yl]amino]methyl]-N-[(1R)-tetralin-1-yl]benzamid 4-[[[2-(4-methyl-1-piperidyl)-3,…

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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) -0.02 7.49 -37.3 3 6 1 85 458.582 4 ↓
Mid Mid (pH 6-8) -0.02 8.27 -21.5 2 6 0 88 457.574 4 ↓

Analogs

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Popular Name: 4-[[[2-(4-methyl-1-piperidyl)-3,4-dioxo-cyclobuten-1-yl]amino]methyl]-N-[(1S)-tetralin-1-yl]benzamid 4-[[[2-(4-methyl-1-piperidyl)-3,…

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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) -0.02 7.49 -37.65 3 6 1 85 458.582 4 ↓
Mid Mid (pH 6-8) -0.02 8.27 -21.67 2 6 0 88 457.574 4 ↓

Analogs

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Popular Name: N-(4-methylcyclohexyl)-4-[[[2-(4-methyl-1-piperidyl)-3,4-dioxo-cyclobuten-1-yl]amino]methyl]benzamid N-(4-methylcyclohexyl)-4-[[[2-(4…

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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) 0.20 6.42 -36.2 3 6 1 85 424.565 4 ↓
Mid Mid (pH 6-8) 0.20 6.77 -21.12 2 6 0 88 423.557 4 ↓

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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) -0.69 6.19 -42.52 2 8 1 102 468.574 6 ↓
Mid Mid (pH 6-8) -0.69 6.98 -25.43 1 8 0 105 467.566 6 ↓
Mid Mid (pH 6-8) -0.69 7.83 -21.44 1 8 0 105 467.566 6 ↓

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) -0.69 6.21 -43.18 2 8 1 102 468.574 6 ↓
Mid Mid (pH 6-8) -0.69 6.99 -26.36 1 8 0 105 467.566 6 ↓
Mid Mid (pH 6-8) -0.69 7.83 -22.23 1 8 0 105 467.566 6 ↓

Analogs

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Popular Name: 4-[[[2-(4-methyl-1-piperidyl)-3,4-dioxo-cyclobuten-1-yl]amino]methyl]-N-(2-thienylmethyl)benzamide 4-[[[2-(4-methyl-1-piperidyl)-3,…

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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) -0.18 4.9 -36.01 3 6 1 85 424.546 5 ↓
Mid Mid (pH 6-8) -0.18 5.68 -19.3 2 6 0 88 423.538 5 ↓

Analogs

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Popular Name: N-(3-chloro-4-methoxy-phenyl)-4-[[[2-(4-methyl-1-piperidyl)-3,4-dioxo-cyclobuten-1-yl]amino]methyl]b N-(3-chloro-4-methoxy-phenyl)-4-…

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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) 0.88 5.52 -41.01 3 7 1 94 468.961 5 ↓
Mid Mid (pH 6-8) 0.88 6.29 -24.63 2 7 0 97 467.953 5 ↓

Analogs

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Popular Name: 4-[[[4-[[[2-(4-methyl-1-piperidyl)-3,4-dioxo-cyclobuten-1-yl]amino]methyl]benzoyl]amino]methyl]cyclo 4-[[[4-[[[2-(4-methyl-1-piperidy…

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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) -0.55 6.47 -77.64 3 8 0 125 467.566 6 ↓
Mid Mid (pH 6-8) -0.55 7.25 -69.57 2 8 -1 128 466.558 6 ↓

Analogs

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Popular Name: N-(4-fluorophenyl)-4-[[[2-(4-methyl-1-piperidyl)-3,4-dioxo-cyclobuten-1-yl]amino]methyl]benzamide N-(4-fluorophenyl)-4-[[[2-(4-met…

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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) 0.38 5.74 -38.25 3 6 1 85 422.48 4 ↓
Mid Mid (pH 6-8) 0.39 6.52 -21.21 2 6 0 88 421.472 4 ↓

Analogs

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Popular Name: N-benzyl-4-[[[2-(4-methyl-1-piperidyl)-3,4-dioxo-cyclobuten-1-yl]amino]methyl]benzamide N-benzyl-4-[[[2-(4-methyl-1-pipe…

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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) -0.08 5.78 -36.27 3 6 1 85 418.517 5 ↓
Mid Mid (pH 6-8) -0.08 6.56 -19.57 2 6 0 88 417.509 5 ↓

Analogs

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Popular Name: 3-(4-methyl-1-piperidyl)-4-[[4-(piperidine-1-carbonyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione 3-(4-methyl-1-piperidyl)-4-[[4-(…

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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) -0.80 5.56 -39.5 2 6 1 76 396.511 3 ↓
Mid Mid (pH 6-8) -0.79 6.34 -18.38 1 6 0 79 395.503 3 ↓

Analogs

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Popular Name: N-(2-methoxyphenyl)-4-[[[2-(4-methyl-1-piperidyl)-3,4-dioxo-cyclobuten-1-yl]amino]methyl]benzamide N-(2-methoxyphenyl)-4-[[[2-(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) 0.23 5.08 -37.45 3 7 1 94 434.516 5 ↓
Mid Mid (pH 6-8) 0.23 5.86 -20.77 2 7 0 97 433.508 5 ↓

Parameters Provided:

ring.id = 3841
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

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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 = 3841 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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