UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

2021122
2021122

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Popular Name: PR-879317A PR-879317A

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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) 2.13 -1.19 -25.39 1 4 1 36 261.345 3 ↓

Analogs

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Popular Name: 1-[(2-methylpyrimidin-4-yl)methyl]piperidin-2-imine 1-[(2-methylpyrimidin-4-yl)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) 0.73 5.54 -29.48 2 4 1 55 205.285 2 ↓

Analogs

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Popular Name: 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-2-imine 1-[(3-methyl-1,2,4-oxadiazol-5-y…

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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) 0.41 2.52 -32.98 2 5 1 68 195.246 2 ↓

Analogs

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Popular Name: 1-[(3-methylisoxazol-5-yl)methyl]piperidin-2-imine 1-[(3-methylisoxazol-5-yl)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) 1.27 4.84 -31.66 2 4 1 55 194.258 2 ↓

Analogs

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Popular Name: 3-(2-imino-1-piperidyl)-N,N-dimethyl-propanamide 3-(2-imino-1-piperidyl)-N,N-dime…

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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) 0.11 4.26 -34.55 2 4 1 49 198.29 3 ↓

Analogs

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Popular Name: 1-[(2S)-2-(1-piperidyl)propyl]piperidin-2-imine 1-[(2S)-2-(1-piperidyl)propyl]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) 2.20 8.12 -89.37 3 3 2 33 225.38 3 ↓
Hi High (pH 8-9.5) 2.20 7.14 -24.22 2 3 1 32 224.372 3 ↓

Analogs

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Popular Name: 1-[(2R)-2-(1-piperidyl)propyl]piperidin-2-imine 1-[(2R)-2-(1-piperidyl)propyl]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) 2.20 7.49 -91.47 3 3 2 33 225.38 3 ↓
Hi High (pH 8-9.5) 2.20 5.13 -27.86 2 3 1 32 224.372 3 ↓

Analogs

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Popular Name: 1-[(4-ethylcyclohexyl)methyl]piperidin-2-imine 1-[(4-ethylcyclohexyl)methyl]pip…

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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) 3.68 8.45 -28.13 2 2 1 29 223.384 3 ↓

Analogs

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Popular Name: 3-(2-imino-1-piperidyl)-N-[(1R)-1-methylpropyl]propanamide 3-(2-imino-1-piperidyl)-N-[(1R)-…

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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) 1.51 4.93 -33.9 3 4 1 58 226.344 5 ↓

Analogs

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Popular Name: 3-(2-imino-1-piperidyl)-N-[(1S)-1-methylpropyl]propanamide 3-(2-imino-1-piperidyl)-N-[(1S)-…

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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) 1.51 4.93 -33.84 3 4 1 58 226.344 5 ↓

Analogs

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Popular Name: 3-(2-imino-1-piperidyl)-N-methyl-propanamide 3-(2-imino-1-piperidyl)-N-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) 0.31 2.32 -34.51 3 4 1 58 184.263 3 ↓

Analogs

39233881
39233881

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Popular Name: (4aS)-2,2,4a,7,7-pentamethyl-3,4,5,6-tetrahydro-1H-1,8-naphthyridine (4aS)-2,2,4a,7,7-pentamethyl-3,4…

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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) 3.06 5.96 -21.98 2 2 1 26 209.357 0 ↓

Analogs

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Popular Name: (2Z,3R,4S,5R,6R)-2-(3-aminopropylimino)-6-(hydroxymethyl)piperidine-3,4,5-triol (2Z,3R,4S,5R,6R)-2-(3-aminopropy…

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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) -3.40 -9.86 -101.72 9 7 2 135 235.284 4 ↓

Analogs

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Popular Name: (2R,3R,4S,5R,6Z)-2-(hydroxymethyl)-6-(3-hydroxypropylimino)piperidine-3,4,5-triol (2R,3R,4S,5R,6Z)-2-(hydroxymethy…

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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) -2.84 -10.58 -35.74 7 7 1 127 235.26 4 ↓

Analogs

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Popular Name: 1-[(5-methylpyrazin-2-yl)methyl]piperidin-2-imine 1-[(5-methylpyrazin-2-yl)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) 1.08 4.53 -29.04 2 4 1 55 205.285 2 ↓

Analogs

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Popular Name: 1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]piperidin-2-imine 1-[(4R)-4,5,6,7-tetrahydrobenzot…

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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) 2.92 7.23 -30.61 2 2 1 29 235.376 1 ↓

Analogs

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Popular Name: 1-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]piperidin-2-imine 1-[(4S)-4,5,6,7-tetrahydrobenzot…

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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) 2.92 7.68 -25.24 2 2 1 29 235.376 1 ↓

Analogs

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Popular Name: 1-[(1S)-1-(3-thienyl)ethyl]piperidin-2-imine 1-[(1S)-1-(3-thienyl)ethyl]piper…

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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 6.12 -29.83 2 2 1 29 209.338 2 ↓

Analogs

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Popular Name: 1-[(1R)-1-(3-thienyl)ethyl]piperidin-2-imine 1-[(1R)-1-(3-thienyl)ethyl]piper…

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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 6.07 -29.14 2 2 1 29 209.338 2 ↓

Analogs

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Popular Name: 2-(2-imino-1-piperidyl)-N-(2-methoxyethyl)-N-methyl-ethanamine 2-(2-imino-1-piperidyl)-N-(2-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) 0.94 5.15 -91.94 3 4 2 42 215.341 6 ↓
Mid Mid (pH 6-8) 0.94 2.78 -29.36 2 4 1 41 214.333 6 ↓

Analogs

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Popular Name: 1-[(1S)-1-cyclohexylethyl]piperidin-2-imine 1-[(1S)-1-cyclohexylethyl]piperi…

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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) 3.55 7.85 -28.04 2 2 1 29 209.357 2 ↓

Analogs

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Popular Name: 1-[(1R)-1-cyclohexylethyl]piperidin-2-imine 1-[(1R)-1-cyclohexylethyl]piperi…

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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) 3.55 7.93 -27.81 2 2 1 29 209.357 2 ↓

Analogs

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Popular Name: 1-[(1S)-1-cyclohexylpropyl]piperidin-2-imine 1-[(1S)-1-cyclohexylpropyl]piper…

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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) 4.08 8.12 -28.03 2 2 1 29 223.384 3 ↓

Analogs

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Popular Name: 1-[(1R)-1-cyclohexylpropyl]piperidin-2-imine 1-[(1R)-1-cyclohexylpropyl]piper…

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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) 4.08 8.88 -27.92 2 2 1 29 223.384 3 ↓

Analogs

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Popular Name: 1-[(6-chloro-3-pyridyl)methyl]piperidin-2-imine 1-[(6-chloro-3-pyridyl)methyl]pi…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104290-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 11 0.74 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 11 0.74 Binding ≤ 1μM
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 11 0.74 Binding ≤ 10μM

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 5.65 -38.6 2 3 1 42 224.715 2 ↓

Analogs

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Popular Name: 1-[2-fluoro-5-(trifluoromethyl)phenyl]piperidin-2-imine 1-[2-fluoro-5-(trifluoromethyl)p…

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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) 3.61 7.68 -29.89 2 2 1 29 261.242 2 ↓
Hi High (pH 8-9.5) 3.61 7.72 -4.94 1 2 0 27 260.234 2 ↓

Analogs

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Popular Name: 1-[4-(1-piperidyl)phenyl]piperidin-2-imine 1-[4-(1-piperidyl)phenyl]piperid…

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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) 3.64 8.62 -28.49 2 3 1 32 258.389 2 ↓
Mid Mid (pH 6-8) 3.64 9.26 -79.07 3 3 2 33 259.397 2 ↓

Analogs

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Popular Name: 1-(4-pyrrolidin-1-ylphenyl)piperidin-2-imine 1-(4-pyrrolidin-1-ylphenyl)piper…

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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) 3.13 7.93 -28.4 2 3 1 32 244.362 2 ↓

Analogs

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Popular Name: N,N-diethyl-4-(2-imino-1-piperidyl)aniline N,N-diethyl-4-(2-imino-1-piperid…

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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) 3.48 8.65 -20.75 3 3 0 33 247.386 4 ↓
Mid Mid (pH 6-8) 3.48 8.53 -28.16 2 3 1 32 246.378 4 ↓

Analogs

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Popular Name: 1-(4-morpholinophenyl)piperidin-2-imine 1-(4-morpholinophenyl)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) 2.58 6.19 -30.89 2 4 1 41 260.361 2 ↓
Hi High (pH 8-9.5) 2.58 6.29 -6.97 1 4 0 40 259.353 2 ↓

Analogs

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Popular Name: 1-(3,3,3-trifluoropropyl)piperidin-2-imine 1-(3,3,3-trifluoropropyl)piperid…

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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) 2.12 5.13 -32.06 2 2 1 29 195.208 3 ↓

Analogs

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Popular Name: 1-[(1S)-2-cyclopropyl-1-methyl-ethyl]piperidin-2-imine 1-[(1S)-2-cyclopropyl-1-methyl-e…

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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 6.8 -27.7 2 2 1 29 181.303 3 ↓

Analogs

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Popular Name: 1-[(1R)-2-cyclopropyl-1-methyl-ethyl]piperidin-2-imine 1-[(1R)-2-cyclopropyl-1-methyl-e…

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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 7.04 -27.03 2 2 1 29 181.303 3 ↓

Analogs

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Popular Name: 1-[(1S)-1-(cyclopropylmethyl)propyl]piperidin-2-imine 1-[(1S)-1-(cyclopropylmethyl)pro…

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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 7.72 -27.37 2 2 1 29 195.33 4 ↓

Analogs

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Popular Name: 1-[(1R)-1-(cyclopropylmethyl)propyl]piperidin-2-imine 1-[(1R)-1-(cyclopropylmethyl)pro…

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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 7.85 -27.28 2 2 1 29 195.33 4 ↓

Analogs

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Popular Name: 1-[(1S,2R,4R)-2,4-dimethylcyclohexyl]piperidin-2-imine 1-[(1S,2R,4R)-2,4-dimethylcycloh…

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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) 3.08 7.44 -26.67 2 2 1 29 209.357 1 ↓

Analogs

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Popular Name: 1-[(1S,2R,4S)-2,4-dimethylcyclohexyl]piperidin-2-imine 1-[(1S,2R,4S)-2,4-dimethylcycloh…

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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) 3.08 7.22 -27.56 2 2 1 29 209.357 1 ↓

Analogs

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Popular Name: 1-[(1S)-1-cyclopentylethyl]piperidin-2-imine 1-[(1S)-1-cyclopentylethyl]piper…

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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) 3.04 7.03 -27.71 2 2 1 29 195.33 2 ↓

Analogs

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Popular Name: 1-[(1R)-1-cyclopentylethyl]piperidin-2-imine 1-[(1R)-1-cyclopentylethyl]piper…

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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) 3.04 7.23 -27.19 2 2 1 29 195.33 2 ↓

Analogs

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Popular Name: (1S,3aS,3bR,5aR,7Z,9aR,9bR,11aS)-N,N-diethyl-6,9a,11a-trimethyl-7-methylimino-2,3,3a,3b,4,5,5a,8,9,9 (1S,3aS,3bR,5aR,7Z,9aR,9bR,11aS)…

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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) 4.68 11.51 -35.02 1 4 1 38 402.647 3 ↓

Analogs

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Popular Name: (1S,3aR,3bR,5aR,7Z,9aR,9bR,11aS)-N,N-diethyl-6,9a,11a-trimethyl-7-methylimino-2,3,3a,3b,4,5,5a,8,9,9 (1S,3aR,3bR,5aR,7Z,9aR,9bR,11aS)…

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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) 4.68 12 -40.16 1 4 1 38 402.647 3 ↓

Analogs

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Popular Name: (1S,3aS,3bR,5aR,7Z,9aR,9bR,11aR)-N,N-diethyl-6,9a,11a-trimethyl-7-methylimino-2,3,3a,3b,4,5,5a,8,9,9 (1S,3aS,3bR,5aR,7Z,9aR,9bR,11aR)…

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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) 4.68 11.95 -33.59 1 4 1 38 402.647 3 ↓

Analogs

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Popular Name: (1S,3aR,3bR,5aR,7Z,9aR,9bR,11aR)-N,N-diethyl-6,9a,11a-trimethyl-7-methylimino-2,3,3a,3b,4,5,5a,8,9,9 (1S,3aR,3bR,5aR,7Z,9aR,9bR,11aR)…

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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) 4.68 12.08 -38.05 1 4 1 38 402.647 3 ↓

Analogs

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Popular Name: (1S,3aS,3bR,5aR,9aR,9bR,11aS)-N,N-diethyl-7-imino-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-d (1S,3aS,3bR,5aR,9aR,9bR,11aS)-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) 4.43 10.95 -37.06 2 4 1 49 388.62 3 ↓

Analogs

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Popular Name: (1S,3aR,3bR,5aR,9aR,9bR,11aS)-N,N-diethyl-7-imino-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-d (1S,3aR,3bR,5aR,9aR,9bR,11aS)-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) 4.43 11.02 -42.82 2 4 1 49 388.62 3 ↓

Analogs

59926178
59926178
62995448
62995448
39937180
39937180
39937181
39937181

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Popular Name: 1-(1,1,3,3-tetramethylbutyl)piperidin-2-imine 1-(1,1,3,3-tetramethylbutyl)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) 3.71 6.7 -26.65 2 2 1 29 211.373 3 ↓

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) 1.90 5.39 -33.3 2 4 1 55 213.301 4 ↓

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) 1.90 5.71 -31.67 2 4 1 55 213.301 4 ↓

Analogs

39057849
39057849

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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) 2.43 6.42 -33.38 2 4 1 55 227.328 5 ↓

Analogs

39057849
39057849

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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) 2.43 6.8 -31.02 2 4 1 55 227.328 5 ↓

Parameters Provided:

ring.id = 378
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 = 378 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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