UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-N1-cycloheptyl-N1-methyl-2-phenyl-propane-1,2-diamine (2S)-N1-cycloheptyl-N1-methyl-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) 4.19 8.68 -32.54 3 2 1 30 261.433 4 ↓
Hi High (pH 8-9.5) 4.19 6.09 -0.65 2 2 0 29 260.425 4 ↓
Lo Low (pH 4.5-6) 4.19 8.69 -123.89 4 2 2 32 262.441 4 ↓

Analogs

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Popular Name: (2R)-N1-cycloheptyl-N1-methyl-2-phenyl-propane-1,2-diamine (2R)-N1-cycloheptyl-N1-methyl-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) 4.19 8.58 -36.81 3 2 1 30 261.433 4 ↓
Hi High (pH 8-9.5) 4.19 6.82 -1.23 2 2 0 29 260.425 4 ↓
Lo Low (pH 4.5-6) 4.19 8.85 -124.04 4 2 2 32 262.441 4 ↓

Analogs

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Popular Name: (2S)-N1-cycloheptyl-2-phenyl-propane-1,2-diamine (2S)-N1-cycloheptyl-2-phenyl-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) 3.95 6.64 -40.4 4 2 1 43 247.406 4 ↓
Mid Mid (pH 6-8) 3.95 6.88 -130.27 5 2 2 44 248.414 4 ↓

Analogs

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Popular Name: (2R)-N1-cycloheptyl-2-phenyl-propane-1,2-diamine (2R)-N1-cycloheptyl-2-phenyl-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) 3.95 6.57 -36.41 4 2 1 43 247.406 4 ↓
Mid Mid (pH 6-8) 3.95 6.92 -131.5 5 2 2 44 248.414 4 ↓

Analogs

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Popular Name: N-[2-(2-aminophenyl)ethyl]-N-methyl-cycloheptanamine N-[2-(2-aminophenyl)ethyl]-N-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) 3.99 8.64 -37.21 3 2 1 30 247.406 4 ↓

Analogs

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Popular Name: (1S,2R)-2-[2-(4-fluorophenyl)ethylamino]cycloheptanecarbonitrile (1S,2R)-2-[2-(4-fluorophenyl)eth…

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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) 4.13 9.08 -50.25 2 2 1 40 261.364 4 ↓
Hi High (pH 8-9.5) 4.13 8.16 -7.25 1 2 0 36 260.356 4 ↓

Analogs

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Popular Name: (1S,2S)-2-[2-(4-fluorophenyl)ethylamino]cycloheptanecarbonitrile (1S,2S)-2-[2-(4-fluorophenyl)eth…

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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) 4.13 9.31 -46.62 2 2 1 40 261.364 4 ↓
Hi High (pH 8-9.5) 4.13 8.53 -6.79 1 2 0 36 260.356 4 ↓

Analogs

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Popular Name: (1R,2R)-2-[2-(4-fluorophenyl)ethylamino]cycloheptanecarbonitrile (1R,2R)-2-[2-(4-fluorophenyl)eth…

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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) 4.13 9.31 -46.62 2 2 1 40 261.364 4 ↓
Hi High (pH 8-9.5) 4.13 8.02 -5.3 1 2 0 36 260.356 4 ↓

Analogs

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Popular Name: (1R,2S)-2-[2-(4-fluorophenyl)ethylamino]cycloheptanecarbonitrile (1R,2S)-2-[2-(4-fluorophenyl)eth…

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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) 4.13 9.08 -50.26 2 2 1 40 261.364 4 ↓
Hi High (pH 8-9.5) 4.13 8.21 -6.26 1 2 0 36 260.356 4 ↓

Analogs

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Popular Name: (1S,2R)-2-[2-(4-methoxyphenyl)ethylamino]cycloheptanecarbonitrile (1S,2R)-2-[2-(4-methoxyphenyl)et…

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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) 4.02 8.31 -48.44 2 3 1 50 273.4 5 ↓
Hi High (pH 8-9.5) 4.02 7.39 -7.86 1 3 0 45 272.392 5 ↓

Analogs

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Popular Name: (1S,2S)-2-[2-(4-methoxyphenyl)ethylamino]cycloheptanecarbonitrile (1S,2S)-2-[2-(4-methoxyphenyl)et…

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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) 4.02 8.55 -44.56 2 3 1 50 273.4 5 ↓
Hi High (pH 8-9.5) 4.02 7.76 -7.44 1 3 0 45 272.392 5 ↓

Analogs

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Popular Name: (1R,2R)-2-[2-(4-methoxyphenyl)ethylamino]cycloheptanecarbonitrile (1R,2R)-2-[2-(4-methoxyphenyl)et…

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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) 4.02 8.55 -44.73 2 3 1 50 273.4 5 ↓
Hi High (pH 8-9.5) 4.02 7.26 -6.19 1 3 0 45 272.392 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[2-(4-methoxyphenyl)ethylamino]cycloheptanecarbonitrile (1R,2S)-2-[2-(4-methoxyphenyl)et…

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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) 4.02 8.31 -47.98 2 3 1 50 273.4 5 ↓
Hi High (pH 8-9.5) 4.02 7.44 -6.99 1 3 0 45 272.392 5 ↓

Analogs

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Popular Name: (1S,2R)-2-[2-(2-fluorophenyl)ethylamino]cycloheptanecarbonitrile (1S,2R)-2-[2-(2-fluorophenyl)eth…

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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 9.04 -42.03 2 2 1 40 261.364 4 ↓
Hi High (pH 8-9.5) 4.08 8.13 -8.58 1 2 0 36 260.356 4 ↓

Analogs

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Popular Name: (1S,2S)-2-[2-(2-fluorophenyl)ethylamino]cycloheptanecarbonitrile (1S,2S)-2-[2-(2-fluorophenyl)eth…

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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 9.28 -41.32 2 2 1 40 261.364 4 ↓
Hi High (pH 8-9.5) 4.08 8.5 -8.71 1 2 0 36 260.356 4 ↓

Analogs

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Popular Name: (1R,2R)-2-[2-(2-fluorophenyl)ethylamino]cycloheptanecarbonitrile (1R,2R)-2-[2-(2-fluorophenyl)eth…

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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 9.28 -39.7 2 2 1 40 261.364 4 ↓
Hi High (pH 8-9.5) 4.08 7.99 -5.84 1 2 0 36 260.356 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[2-(2-fluorophenyl)ethylamino]cycloheptanecarbonitrile (1R,2S)-2-[2-(2-fluorophenyl)eth…

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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 9.04 -46.15 2 2 1 40 261.364 4 ↓
Hi High (pH 8-9.5) 4.08 8.18 -6.52 1 2 0 36 260.356 4 ↓

Analogs

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Popular Name: (1S,2R)-2-[2-(2,4-dichlorophenyl)ethylamino]cycloheptanecarbonitrile (1S,2R)-2-[2-(2,4-dichlorophenyl…

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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) 5.25 9.9 -48.13 2 2 1 40 312.264 4 ↓
Hi High (pH 8-9.5) 5.25 8.97 -5.84 1 2 0 36 311.256 4 ↓

Analogs

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Popular Name: (1S,2S)-2-[2-(2,4-dichlorophenyl)ethylamino]cycloheptanecarbonitrile (1S,2S)-2-[2-(2,4-dichlorophenyl…

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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) 5.25 10.12 -42.13 2 2 1 40 312.264 4 ↓
Hi High (pH 8-9.5) 5.25 9.34 -5.39 1 2 0 36 311.256 4 ↓

Analogs

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Popular Name: (1R,2R)-2-[2-(2,4-dichlorophenyl)ethylamino]cycloheptanecarbonitrile (1R,2R)-2-[2-(2,4-dichlorophenyl…

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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) 5.25 10.11 -43.6 2 2 1 40 312.264 4 ↓
Hi High (pH 8-9.5) 5.25 8.83 -5.04 1 2 0 36 311.256 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[2-(2,4-dichlorophenyl)ethylamino]cycloheptanecarbonitrile (1R,2S)-2-[2-(2,4-dichlorophenyl…

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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) 5.25 9.89 -44.28 2 2 1 40 312.264 4 ↓
Hi High (pH 8-9.5) 5.25 9.02 -5.83 1 2 0 36 311.256 4 ↓

Analogs

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Popular Name: (1S,2R)-2-(phenethylamino)cycloheptanecarbonitrile (1S,2R)-2-(phenethylamino)cycloh…

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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) 3.96 9.01 -45.27 2 2 1 40 243.374 4 ↓
Hi High (pH 8-9.5) 3.96 8.09 -6.46 1 2 0 36 242.366 4 ↓

Analogs

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Popular Name: (1S,2S)-2-(phenethylamino)cycloheptanecarbonitrile (1S,2S)-2-(phenethylamino)cycloh…

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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) 3.96 9.25 -41.71 2 2 1 40 243.374 4 ↓
Hi High (pH 8-9.5) 3.96 8.46 -6.26 1 2 0 36 242.366 4 ↓

Analogs

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Popular Name: (1R,2R)-2-(phenethylamino)cycloheptanecarbonitrile (1R,2R)-2-(phenethylamino)cycloh…

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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) 3.96 9.25 -41.72 2 2 1 40 243.374 4 ↓
Hi High (pH 8-9.5) 3.96 7.96 -4.8 1 2 0 36 242.366 4 ↓

Analogs

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Popular Name: (1R,2S)-2-(phenethylamino)cycloheptanecarbonitrile (1R,2S)-2-(phenethylamino)cycloh…

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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) 3.96 9.01 -45.29 2 2 1 40 243.374 4 ↓
Hi High (pH 8-9.5) 3.96 8.14 -5.47 1 2 0 36 242.366 4 ↓

Analogs

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Popular Name: (1S,2R)-2-[[(2S)-2-hydroxy-2-phenyl-ethyl]amino]cycloheptanecarbonitrile (1S,2R)-2-[[(2S)-2-hydroxy-2-phe…

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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) 2.97 4.99 -8.58 2 3 0 56 258.365 4 ↓
Mid Mid (pH 6-8) 2.97 5.87 -45.65 3 3 1 61 259.373 4 ↓

Analogs

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Popular Name: (1S,2R)-2-[[(2R)-2-hydroxy-2-phenyl-ethyl]amino]cycloheptanecarbonitrile (1S,2R)-2-[[(2R)-2-hydroxy-2-phe…

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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) 2.97 4.99 -8.42 2 3 0 56 258.365 4 ↓
Mid Mid (pH 6-8) 2.97 5.98 -45.65 3 3 1 61 259.373 4 ↓

Analogs

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Popular Name: (1S,2S)-2-[[(2S)-2-hydroxy-2-phenyl-ethyl]amino]cycloheptanecarbonitrile (1S,2S)-2-[[(2S)-2-hydroxy-2-phe…

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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) 2.97 5.36 -7.98 2 3 0 56 258.365 4 ↓
Mid Mid (pH 6-8) 2.97 6.13 -42.82 3 3 1 61 259.373 4 ↓

Analogs

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Popular Name: (1S,2S)-2-[[(2R)-2-hydroxy-2-phenyl-ethyl]amino]cycloheptanecarbonitrile (1S,2S)-2-[[(2R)-2-hydroxy-2-phe…

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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) 2.97 5.35 -7.64 2 3 0 56 258.365 4 ↓
Mid Mid (pH 6-8) 2.97 6.19 -42.97 3 3 1 61 259.373 4 ↓

Analogs

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Popular Name: (1S,2R)-2-[2-(3-fluorophenyl)ethylamino]cycloheptanecarbonitrile (1S,2R)-2-[2-(3-fluorophenyl)eth…

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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) 4.10 9.08 -49.95 2 2 1 40 261.364 4 ↓
Hi High (pH 8-9.5) 4.10 8.16 -6.93 1 2 0 36 260.356 4 ↓

Analogs

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Popular Name: (1S,2S)-2-[2-(3-fluorophenyl)ethylamino]cycloheptanecarbonitrile (1S,2S)-2-[2-(3-fluorophenyl)eth…

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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) 4.10 9.31 -44.96 2 2 1 40 261.364 4 ↓
Hi High (pH 8-9.5) 4.10 8.53 -6.44 1 2 0 36 260.356 4 ↓

Analogs

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Popular Name: (1R,2R)-2-[2-(3-fluorophenyl)ethylamino]cycloheptanecarbonitrile (1R,2R)-2-[2-(3-fluorophenyl)eth…

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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) 4.10 9.31 -45.69 2 2 1 40 261.364 4 ↓
Hi High (pH 8-9.5) 4.10 8.02 -5.82 1 2 0 36 260.356 4 ↓

Analogs

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Popular Name: (1R,2S)-2-[2-(3-fluorophenyl)ethylamino]cycloheptanecarbonitrile (1R,2S)-2-[2-(3-fluorophenyl)eth…

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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) 4.10 9.08 -48.01 2 2 1 40 261.364 4 ↓
Hi High (pH 8-9.5) 4.10 8.21 -6.64 1 2 0 36 260.356 4 ↓

Analogs

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Popular Name: (1S,2R)-2-[(2-methyl-2-phenyl-propyl)amino]cycloheptanecarbonitrile (1S,2R)-2-[(2-methyl-2-phenyl-pr…

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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) 4.93 9.95 -45.82 2 2 1 40 271.428 4 ↓
Hi High (pH 8-9.5) 4.93 9.21 -6.23 1 2 0 36 270.42 4 ↓

Analogs

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Popular Name: (1S,2S)-2-[(2-methyl-2-phenyl-propyl)amino]cycloheptanecarbonitrile (1S,2S)-2-[(2-methyl-2-phenyl-pr…

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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) 4.93 10.18 -41.88 2 2 1 40 271.428 4 ↓
Hi High (pH 8-9.5) 4.93 9.57 -5.83 1 2 0 36 270.42 4 ↓

Analogs

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Popular Name: (1R,2R)-2-[(2-methyl-2-phenyl-propyl)amino]cycloheptanecarbonitrile (1R,2R)-2-[(2-methyl-2-phenyl-pr…

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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) 4.93 10.18 -41.92 2 2 1 40 271.428 4 ↓
Hi High (pH 8-9.5) 4.93 9.06 -4.59 1 2 0 36 270.42 4 ↓

Analogs

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Popular Name: (1R,2S)-2-[(2-methyl-2-phenyl-propyl)amino]cycloheptanecarbonitrile (1R,2S)-2-[(2-methyl-2-phenyl-pr…

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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) 4.93 9.95 -45.81 2 2 1 40 271.428 4 ↓
Hi High (pH 8-9.5) 4.93 9.27 -5.51 1 2 0 36 270.42 4 ↓

Analogs

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Popular Name: (1S,2R)-2-[2-(4-nitrophenyl)ethylamino]cycloheptanecarbonitrile (1S,2R)-2-[2-(4-nitrophenyl)ethy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.92 9.72 -60.21 2 5 1 86 288.371 5 ↓
Hi High (pH 8-9.5) 3.92 8.81 -11.03 1 5 0 82 287.363 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[2-(4-nitrophenyl)ethylamino]cycloheptanecarbonitrile (1S,2S)-2-[2-(4-nitrophenyl)ethy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.92 9.96 -56.46 2 5 1 86 288.371 5 ↓
Hi High (pH 8-9.5) 3.92 9.18 -10.31 1 5 0 82 287.363 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[2-(4-nitrophenyl)ethylamino]cycloheptanecarbonitrile (1R,2R)-2-[2-(4-nitrophenyl)ethy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.92 9.96 -56.47 2 5 1 86 288.371 5 ↓
Hi High (pH 8-9.5) 3.92 8.67 -8.7 1 5 0 82 287.363 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[2-(4-nitrophenyl)ethylamino]cycloheptanecarbonitrile (1R,2S)-2-[2-(4-nitrophenyl)ethy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.92 9.72 -60.2 2 5 1 86 288.371 5 ↓
Hi High (pH 8-9.5) 3.92 8.85 -10.11 1 5 0 82 287.363 5 ↓

Analogs

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Popular Name: (1S,2R)-2-[2-(4-chlorophenyl)ethylamino]cycloheptanecarbonitrile (1S,2R)-2-[2-(4-chlorophenyl)eth…

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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) 4.64 9.53 -49.08 2 2 1 40 277.819 4 ↓
Hi High (pH 8-9.5) 4.64 8.62 -6.65 1 2 0 36 276.811 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[2-(4-chlorophenyl)ethylamino]cycloheptanecarbonitrile (1S,2S)-2-[2-(4-chlorophenyl)eth…

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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) 4.64 9.77 -45.42 2 2 1 40 277.819 4 ↓
Hi High (pH 8-9.5) 4.64 8.98 -6.2 1 2 0 36 276.811 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[2-(4-chlorophenyl)ethylamino]cycloheptanecarbonitrile (1R,2R)-2-[2-(4-chlorophenyl)eth…

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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) 4.64 9.77 -45.42 2 2 1 40 277.819 4 ↓
Hi High (pH 8-9.5) 4.64 8.48 -4.72 1 2 0 36 276.811 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[2-(4-chlorophenyl)ethylamino]cycloheptanecarbonitrile (1R,2S)-2-[2-(4-chlorophenyl)eth…

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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) 4.64 9.53 -49.08 2 2 1 40 277.819 4 ↓
Hi High (pH 8-9.5) 4.64 8.66 -5.67 1 2 0 36 276.811 4 ↓

Analogs

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Popular Name: (1S,2R)-2-[2-(m-tolyl)ethylamino]cycloheptanecarbonitrile (1S,2R)-2-[2-(m-tolyl)ethylamino…

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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) 4.39 9.67 -45.26 2 2 1 40 257.401 4 ↓
Hi High (pH 8-9.5) 4.39 8.76 -6.51 1 2 0 36 256.393 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[2-(m-tolyl)ethylamino]cycloheptanecarbonitrile (1S,2S)-2-[2-(m-tolyl)ethylamino…

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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) 4.39 9.91 -41.81 2 2 1 40 257.401 4 ↓
Hi High (pH 8-9.5) 4.39 9.13 -6.29 1 2 0 36 256.393 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[2-(m-tolyl)ethylamino]cycloheptanecarbonitrile (1R,2R)-2-[2-(m-tolyl)ethylamino…

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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) 4.39 9.91 -41.78 2 2 1 40 257.401 4 ↓
Hi High (pH 8-9.5) 4.39 8.62 -4.84 1 2 0 36 256.393 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[2-(m-tolyl)ethylamino]cycloheptanecarbonitrile (1R,2S)-2-[2-(m-tolyl)ethylamino…

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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) 4.39 9.67 -45.36 2 2 1 40 257.401 4 ↓
Hi High (pH 8-9.5) 4.39 8.81 -5.6 1 2 0 36 256.393 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[2-(3,5-difluorophenyl)ethylamino]cycloheptanecarbonitrile (1S,2R)-2-[2-(3,5-difluorophenyl…

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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) 4.22 9.14 -51.83 2 2 1 40 279.354 4 ↓
Hi High (pH 8-9.5) 4.22 8.23 -7.05 1 2 0 36 278.346 4 ↓

Parameters Provided:

ring.id = 7320
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 = 7320 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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