UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R)-2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenyl-propan-1-one (2R)-2-amino-1-(3,4-dihydro-1H-i…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.49 7.01 -6.01 2 3 0 46 280.371 2 ↓
Mid Mid (pH 6-8) 2.49 7.17 -44.12 3 3 1 48 281.379 2 ↓

Analogs

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Popular Name: (2S)-2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenyl-propan-1-one (2S)-2-amino-1-(3,4-dihydro-1H-i…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.49 6.97 -8.38 2 3 0 46 280.371 2 ↓
Mid Mid (pH 6-8) 2.49 7.22 -50.92 3 3 1 48 281.379 2 ↓

Analogs

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Popular Name: 2-(3-aminophenyl)-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone 2-(3-aminophenyl)-1-(7-hydroxy-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) 1.41 4.6 -11.5 3 4 0 67 282.343 2 ↓

Analogs

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Popular Name: 2-(3-chlorophenyl)-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone 2-(3-chlorophenyl)-1-(7-hydroxy-…

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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) 3.01 7.24 -11.14 1 3 0 41 301.773 2 ↓

Analogs

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Popular Name: isoquinoline, 1,2,3,4-tetrahydro-2-[2-[4-(2-methylpropyl)phenyl]-1-oxopropyl]- isoquinoline, 1,2,3,4-tetrahydro…

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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) 4.96 12.73 -8.29 0 2 0 20 321.464 4 ↓

Analogs

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Popular Name: 2-[(1S)-6,7-dimethoxy-2-[2-(2-methoxy-5-methyl-phenyl)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic 2-[(1S)-6,7-dimethoxy-2-[2-(2-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) 2.61 10.08 -65.04 0 7 -1 88 412.462 7 ↓

Analogs

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Popular Name: 2-[(1R)-6,7-dimethoxy-2-[2-(2-methoxy-5-methyl-phenyl)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic 2-[(1R)-6,7-dimethoxy-2-[2-(2-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) 2.61 9.59 -69.35 0 7 -1 88 412.462 7 ↓

Analogs

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Popular Name: 2-[(1S)-6,7-dimethoxy-2-[2-(p-tolyl)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic 2-[(1S)-6,7-dimethoxy-2-[2-(p-to…

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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) 2.63 10.73 -64.02 0 6 -1 79 382.436 6 ↓

Analogs

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Popular Name: 2-[(1R)-6,7-dimethoxy-2-[2-(p-tolyl)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic 2-[(1R)-6,7-dimethoxy-2-[2-(p-to…

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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) 2.63 10.28 -65.74 0 6 -1 79 382.436 6 ↓

Analogs

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Popular Name: 2-[(1S)-2-[2-(5-chloro-2-methoxy-phenyl)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic 2-[(1S)-2-[2-(5-chloro-2-methoxy…

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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 9.92 -64.32 0 7 -1 88 432.88 7 ↓

Analogs

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Popular Name: 2-[(1R)-2-[2-(5-chloro-2-methoxy-phenyl)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic 2-[(1R)-2-[2-(5-chloro-2-methoxy…

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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 9.43 -66.29 0 7 -1 88 432.88 7 ↓

Analogs

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Popular Name: 2-[(1S)-6,7-dimethoxy-2-[2-(2,3,4,5,6-pentafluorophenyl)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]acet 2-[(1S)-6,7-dimethoxy-2-[2-(2,3,…

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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) 2.71 10.32 -60.05 0 6 -1 79 458.359 6 ↓

Analogs

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Popular Name: 2-[(1R)-6,7-dimethoxy-2-[2-(2,3,4,5,6-pentafluorophenyl)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]acet 2-[(1R)-6,7-dimethoxy-2-[2-(2,3,…

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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) 2.71 9.84 -61.54 0 6 -1 79 458.359 6 ↓

Analogs

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Popular Name: (3R)-2-[2-[4-(difluoromethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (3R)-2-[2-[4-(difluoromethoxy)ph…

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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) 2.75 6.75 -17.74 2 5 0 73 360.36 5 ↓

Analogs

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Popular Name: 1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-hydroxyphenyl)ethanone 1-(7-hydroxy-3,4-dihydro-1H-isoq…

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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) 1.88 3.88 -12.98 2 4 0 61 283.327 2 ↓

Analogs

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Popular Name: 1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-fluorophenyl)ethanone 1-(5-amino-3,4-dihydro-1H-isoqui…

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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) 2.41 7.62 -10.53 2 3 0 46 284.334 2 ↓

Analogs

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Popular Name: 1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(p-tolyl)ethanone 1-(5-amino-3,4-dihydro-1H-isoqui…

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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) 2.74 8.26 -9.94 2 3 0 46 280.371 2 ↓

Analogs

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Popular Name: (2S)-1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxy-2-phenyl-ethanone (2S)-1-(5-amino-3,4-dihydro-1H-i…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.30 5.24 -9.41 3 4 0 67 282.343 2 ↓

Analogs

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Popular Name: (2R)-1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxy-2-phenyl-ethanone (2R)-1-(5-amino-3,4-dihydro-1H-i…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.30 5.28 -9.18 3 4 0 67 282.343 2 ↓

Analogs

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Popular Name: 1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-hydroxyphenyl)ethanone 1-(5-amino-3,4-dihydro-1H-isoqui…

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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) 1.79 4.73 -11.22 3 4 0 67 282.343 2 ↓

Analogs

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Popular Name: 1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-bromophenyl)ethanone 1-(5-amino-3,4-dihydro-1H-isoqui…

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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 8.2 -10.2 2 3 0 46 345.24 2 ↓

Analogs

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Popular Name: 1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(m-tolyl)ethanone 1-(5-amino-3,4-dihydro-1H-isoqui…

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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) 2.72 8.25 -9.88 2 3 0 46 280.371 2 ↓

Analogs

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Popular Name: 1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-hydroxyphenyl)ethanone 1-(5-amino-3,4-dihydro-1H-isoqui…

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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) 1.82 4.72 -11.25 3 4 0 67 282.343 2 ↓

Analogs

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Popular Name: 1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-bromophenyl)ethanone 1-(5-amino-3,4-dihydro-1H-isoqui…

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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) 3.10 8.19 -9.98 2 3 0 46 345.24 2 ↓

Analogs

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Popular Name: 1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-chlorophenyl)ethanone 1-(5-amino-3,4-dihydro-1H-isoqui…

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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 8.01 -9.3 2 3 0 46 300.789 2 ↓

Analogs

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Popular Name: 1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(o-tolyl)ethanone 1-(5-amino-3,4-dihydro-1H-isoqui…

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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) 2.69 8.07 -9.75 2 3 0 46 280.371 2 ↓

Analogs

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Popular Name: 1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-chlorophenyl)ethanone 1-(5-amino-3,4-dihydro-1H-isoqui…

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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) 2.95 8.09 -10.25 2 3 0 46 300.789 2 ↓

Analogs

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Popular Name: 1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-fluorophenyl)ethanone 1-(5-amino-3,4-dihydro-1H-isoqui…

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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 7.65 -11.07 2 3 0 46 284.334 2 ↓

Analogs

41043001
41043001
45289324
45289324
48347639
48347639
57407776
57407776
20185747
20185747

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Popular Name: 2-(4-aminophenyl)-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone 2-(4-aminophenyl)-1-(7-hydroxy-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) 1.43 4.61 -11.33 3 4 0 67 282.343 2 ↓

Analogs

45289324
45289324
57407776
57407776
34758295
34758295
34651158
34651158

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Popular Name: (2S)-2-amino-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenyl-ethanone (2S)-2-amino-1-(7-hydroxy-3,4-di…

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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 3.44 -9.03 3 4 0 67 282.343 2 ↓
Mid Mid (pH 6-8) -0.33 3.76 -46.82 4 4 1 68 283.351 2 ↓

Analogs

45289324
45289324
57407776
57407776
34758295
34758295
34651158
34651158

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Popular Name: (2R)-2-amino-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenyl-ethanone (2R)-2-amino-1-(7-hydroxy-3,4-di…

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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 3.51 -9.75 3 4 0 67 282.343 2 ↓
Mid Mid (pH 6-8) -0.33 3.83 -47.7 4 4 1 68 283.351 2 ↓

Analogs

41043001
41043001
41065241
41065241
45289324
45289324
48347639
48347639
57407776
57407776

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Popular Name: (2S)-2-chloro-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenyl-ethanone (2S)-2-chloro-1-(7-hydroxy-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) 2.74 7.12 -10.24 1 3 0 41 301.773 2 ↓

Analogs

41043001
41043001
41065241
41065241
45289324
45289324
48347639
48347639
57407776
57407776

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Popular Name: (2R)-2-chloro-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenyl-ethanone (2R)-2-chloro-1-(7-hydroxy-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) 2.74 7.12 -9.69 1 3 0 41 301.773 2 ↓

Parameters Provided:

ring.id = 30412
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 = 30412 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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