UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[(2-methoxy-3-pyridyl)methyl]-4-methyl-3-nitro-aniline N-[(2-methoxy-3-pyridyl)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) 2.64 5.19 -10.24 1 6 0 80 273.292 5 ↓

Analogs

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Popular Name: 3-[3-amino-4-methyl-N-(3-pyridylmethyl)anilino]propanenitrile 3-[3-amino-4-methyl-N-(3-pyridyl…

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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) 1.52 6.97 -10.55 2 4 0 66 266.348 5 ↓
Lo Low (pH 4.5-6) 1.52 7.43 -42.51 3 4 1 67 267.356 5 ↓

Analogs

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Popular Name: 4-methyl-N1-(3-pyridylmethyl)benzene-1,3-diamine 4-methyl-N1-(3-pyridylmethyl)ben…

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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 3.97 -5.38 3 3 0 51 213.284 3 ↓
Lo Low (pH 4.5-6) 1.82 4.44 -35.39 4 3 1 52 214.292 3 ↓

Analogs

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Popular Name: 4-methyl-N1-[(1S)-1-(3-pyridyl)ethyl]benzene-1,3-diamine 4-methyl-N1-[(1S)-1-(3-pyridyl)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) 2.38 4.69 -5.63 3 3 0 51 227.311 3 ↓
Lo Low (pH 4.5-6) 2.38 5.17 -35.87 4 3 1 52 228.319 3 ↓

Analogs

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Popular Name: 4-methyl-N1-[(1R)-1-(3-pyridyl)ethyl]benzene-1,3-diamine 4-methyl-N1-[(1R)-1-(3-pyridyl)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) 2.38 4.69 -5.61 3 3 0 51 227.311 3 ↓
Lo Low (pH 4.5-6) 2.38 5.17 -35.87 4 3 1 52 228.319 3 ↓

Analogs

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Popular Name: N1,4-dimethyl-N1-(3-pyridylmethyl)benzene-1,3-diamine N1,4-dimethyl-N1-(3-pyridylmethy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.06 5.54 -6.07 2 3 0 42 227.311 3 ↓
Lo Low (pH 4.5-6) 2.06 6.01 -34.99 3 3 1 43 228.319 3 ↓

Analogs

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Popular Name: N1-[(2-isopropoxy-3-pyridyl)methyl]-4-methyl-benzene-1,3-diamine N1-[(2-isopropoxy-3-pyridyl)meth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.90 4.37 -6.24 3 4 0 60 271.364 5 ↓

Analogs

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Popular Name: (1R)-N-ethyl-N-(m-tolyl)-1-(3-pyridyl)ethane-1,2-diamine (1R)-N-ethyl-N-(m-tolyl)-1-(3-py…

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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) 1.99 6.16 -49.97 3 3 1 44 256.373 5 ↓
Hi High (pH 8-9.5) 1.99 6.15 -6.04 2 3 0 42 255.365 5 ↓

Analogs

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Popular Name: (1S)-N-ethyl-N-(m-tolyl)-1-(3-pyridyl)ethane-1,2-diamine (1S)-N-ethyl-N-(m-tolyl)-1-(3-py…

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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) 1.99 6.29 -54.47 3 3 1 44 256.373 5 ↓
Hi High (pH 8-9.5) 1.99 5.7 -3.5 2 3 0 42 255.365 5 ↓

Analogs

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Popular Name: N-[(6-chloro-3-pyridyl)methyl]-N-ethyl-3-methyl-aniline N-[(6-chloro-3-pyridyl)methyl]-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) 4.02 8.91 -6.66 0 2 0 16 260.768 4 ↓

Analogs

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Popular Name: 3-[4-[(1S)-1-hydroxyethyl]-N-(3-pyridylmethyl)anilino]propanenitrile 3-[4-[(1S)-1-hydroxyethyl]-N-(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) 1.22 6.52 -12.43 1 4 0 60 281.359 6 ↓
Lo Low (pH 4.5-6) 1.22 6.98 -45.78 2 4 1 61 282.367 6 ↓

Analogs

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Popular Name: 3-[4-[(1R)-1-hydroxyethyl]-N-(3-pyridylmethyl)anilino]propanenitrile 3-[4-[(1R)-1-hydroxyethyl]-N-(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) 1.22 6.47 -12.61 1 4 0 60 281.359 6 ↓
Lo Low (pH 4.5-6) 1.22 6.94 -45.54 2 4 1 61 282.367 6 ↓

Analogs

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Popular Name: N,N-diethyl-3-(3-pyridylmethylamino)benzamide N,N-diethyl-3-(3-pyridylmethylam…

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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) 1.65 7.01 -11.07 1 4 0 45 283.375 6 ↓
Lo Low (pH 4.5-6) 1.65 7.45 -43.38 2 4 1 46 284.383 6 ↓

Analogs

36995842
36995842
36995890
36995890
36995891
36995891
36996047
36996047
36996161
36996161

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Popular Name: N-methyl-3-(3-pyridylmethylamino)benzamide N-methyl-3-(3-pyridylmethylamino…

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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) 1.13 3.54 -13.09 2 4 0 54 241.294 4 ↓
Lo Low (pH 4.5-6) 1.13 3.98 -44.27 3 4 1 55 242.302 4 ↓

Analogs

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Popular Name: N-methyl-3-[[(1S)-1-(3-pyridyl)ethyl]amino]benzamide N-methyl-3-[[(1S)-1-(3-pyridyl)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) 1.69 4.25 -13.66 2 4 0 54 255.321 4 ↓
Lo Low (pH 4.5-6) 1.69 4.7 -43.66 3 4 1 55 256.329 4 ↓

Analogs

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Popular Name: N-methyl-3-[[(1R)-1-(3-pyridyl)ethyl]amino]benzamide N-methyl-3-[[(1R)-1-(3-pyridyl)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) 1.69 4.25 -13.65 2 4 0 54 255.321 4 ↓
Lo Low (pH 4.5-6) 1.69 4.7 -43.68 3 4 1 55 256.329 4 ↓

Analogs

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Popular Name: 3-(3-pyridylmethylamino)benzamide 3-(3-pyridylmethylamino)benzamide

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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) 0.75 2.03 -13.12 3 4 0 68 227.267 4 ↓
Lo Low (pH 4.5-6) 0.75 2.46 -44.24 4 4 1 69 228.275 4 ↓

Analogs

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Popular Name: 3-[[(1R)-1-(3-pyridyl)ethyl]amino]benzamide 3-[[(1R)-1-(3-pyridyl)ethyl]amin…

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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 2.73 -13.67 3 4 0 68 241.294 4 ↓
Lo Low (pH 4.5-6) 1.31 3.18 -43.74 4 4 1 69 242.302 4 ↓

Analogs

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Popular Name: 3-[[(1S)-1-(3-pyridyl)ethyl]amino]benzamide 3-[[(1S)-1-(3-pyridyl)ethyl]amin…

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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 2.73 -13.63 3 4 0 68 241.294 4 ↓
Lo Low (pH 4.5-6) 1.31 3.18 -43.73 4 4 1 69 242.302 4 ↓

Analogs

37781779
37781779

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Popular Name: 2-[4-(3-pyridylmethylamino)phenoxy]acetonitrile 2-[4-(3-pyridylmethylamino)pheno…

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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 5.31 -10.73 1 4 0 58 239.278 5 ↓
Lo Low (pH 4.5-6) 1.80 5.75 -44.97 2 4 1 59 240.286 5 ↓

Analogs

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Popular Name: 2-[4-[[(1R)-1-(3-pyridyl)ethyl]amino]phenoxy]acetonitrile 2-[4-[[(1R)-1-(3-pyridyl)ethyl]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) 2.36 6.02 -11.16 1 4 0 58 253.305 5 ↓
Lo Low (pH 4.5-6) 2.36 6.47 -45.28 2 4 1 59 254.313 5 ↓

Analogs

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Popular Name: 2-[4-[[(1S)-1-(3-pyridyl)ethyl]amino]phenoxy]acetonitrile 2-[4-[[(1S)-1-(3-pyridyl)ethyl]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) 2.36 6 -11.14 1 4 0 58 253.305 5 ↓
Lo Low (pH 4.5-6) 2.36 6.45 -45.28 2 4 1 59 254.313 5 ↓

Analogs

37787792
37787792

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Popular Name: 2-methyl-5-(3-pyridylmethylamino)benzenesulfonamide 2-methyl-5-(3-pyridylmethylamino…

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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) 1.03 1.05 -14.46 3 5 0 85 277.349 4 ↓
Lo Low (pH 4.5-6) 1.03 1.49 -46.91 4 5 1 86 278.357 4 ↓

Analogs

37787753
37787753
37787754
37787754

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Popular Name: 2-methyl-5-[[(1R)-1-(3-pyridyl)ethyl]amino]benzenesulfonamide 2-methyl-5-[[(1R)-1-(3-pyridyl)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) 1.59 1.75 -14.94 3 5 0 85 291.376 4 ↓
Lo Low (pH 4.5-6) 1.59 2.2 -46.52 4 5 1 86 292.384 4 ↓

Analogs

37787753
37787753
37787754
37787754

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Popular Name: 2-methyl-5-[[(1S)-1-(3-pyridyl)ethyl]amino]benzenesulfonamide 2-methyl-5-[[(1S)-1-(3-pyridyl)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) 1.59 1.76 -14.95 3 5 0 85 291.376 4 ↓
Lo Low (pH 4.5-6) 1.59 2.2 -46.34 4 5 1 86 292.384 4 ↓

Analogs

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Popular Name: 4-nitro-N1-(3-pyridylmethyl)benzene-1,2-diamine 4-nitro-N1-(3-pyridylmethyl)benz…

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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) 1.33 4.18 -10.53 3 6 0 97 244.254 4 ↓
Lo Low (pH 4.5-6) 1.33 4.65 -47.74 4 6 1 98 245.262 4 ↓

Analogs

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Popular Name: 4-nitro-N1-[(1S)-1-(3-pyridyl)ethyl]benzene-1,2-diamine 4-nitro-N1-[(1S)-1-(3-pyridyl)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) 1.89 4.9 -10.47 3 6 0 97 258.281 4 ↓
Lo Low (pH 4.5-6) 1.89 5.39 -47.62 4 6 1 98 259.289 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-nitro-N1-[(1R)-1-(3-pyridyl)ethyl]benzene-1,2-diamine 4-nitro-N1-[(1R)-1-(3-pyridyl)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) 1.89 4.9 -10.48 3 6 0 97 258.281 4 ↓
Lo Low (pH 4.5-6) 1.89 5.37 -47.65 4 6 1 98 259.289 4 ↓

Analogs

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Popular Name: N1-methyl-4-nitro-N1-(3-pyridylmethyl)benzene-1,2-diamine N1-methyl-4-nitro-N1-(3-pyridylm…

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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) 1.57 6.5 -7.91 2 6 0 88 258.281 4 ↓
Lo Low (pH 4.5-6) 1.57 6.96 -40.62 3 6 1 89 259.289 4 ↓

Analogs

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Popular Name: 2-(aminomethyl)-4-chloro-N-methyl-N-(3-pyridylmethyl)aniline 2-(aminomethyl)-4-chloro-N-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) 1.99 6.24 -51.72 3 3 1 44 262.764 4 ↓
Hi High (pH 8-9.5) 1.99 5.94 -4.26 2 3 0 42 261.756 4 ↓
Lo Low (pH 4.5-6) 1.99 6.71 -96.91 4 3 2 45 263.772 4 ↓

Analogs

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Popular Name: 5-chloro-2-(3-pyridylmethylamino)benzonitrile 5-chloro-2-(3-pyridylmethylamino…

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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) 2.32 6.23 -8.23 1 3 0 49 243.697 3 ↓
Lo Low (pH 4.5-6) 2.32 6.7 -39.66 2 3 1 50 244.705 3 ↓

Analogs

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Popular Name: 5-chloro-2-[(2-methoxy-3-pyridyl)methylamino]benzonitrile 5-chloro-2-[(2-methoxy-3-pyridyl…

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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) 2.66 4.76 -8.72 1 4 0 58 273.723 4 ↓

Analogs

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Popular Name: 5-chloro-2-[(2-isopropoxy-3-pyridyl)methylamino]benzonitrile 5-chloro-2-[(2-isopropoxy-3-pyri…

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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 6.63 -8.25 1 4 0 58 301.777 5 ↓

Analogs

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Popular Name: 5-chloro-2-(3-pyridylmethylamino)benzenecarbothioamide 5-chloro-2-(3-pyridylmethylamino…

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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) 2.36 5.1 -14.22 3 3 0 51 277.78 4 ↓
Lo Low (pH 4.5-6) 2.36 5.57 -45.3 4 3 1 52 278.788 4 ↓

Analogs

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Popular Name: 5-chloro-2-[[(1S)-1-(3-pyridyl)ethyl]amino]benzenecarbothioamide 5-chloro-2-[[(1S)-1-(3-pyridyl)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) 2.92 5.78 -13.68 3 3 0 51 291.807 4 ↓
Lo Low (pH 4.5-6) 2.92 6.25 -48.29 4 3 1 52 292.815 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(1R)-1-(3-pyridyl)ethyl]amino]benzenecarbothioamide 5-chloro-2-[[(1R)-1-(3-pyridyl)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) 2.92 5.78 -14.17 3 3 0 51 291.807 4 ↓
Lo Low (pH 4.5-6) 2.92 6.26 -44.73 4 3 1 52 292.815 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[methyl(3-pyridylmethyl)amino]benzenecarbothioamide 5-chloro-2-[methyl(3-pyridylmeth…

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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 7.5 -8.4 2 3 0 42 291.807 4 ↓
Lo Low (pH 4.5-6) 2.61 7.95 -36.42 3 3 1 43 292.815 4 ↓

Analogs

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Popular Name: 5-chloro-2-[2-cyanoethyl(3-pyridylmethyl)amino]benzonitrile 5-chloro-2-[2-cyanoethyl(3-pyrid…

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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) 2.02 9.74 -10.02 0 4 0 64 296.761 5 ↓
Lo Low (pH 4.5-6) 2.02 10.21 -46.28 1 4 1 65 297.769 5 ↓

Analogs

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Popular Name: 5-chloro-2-[methyl(3-pyridylmethyl)amino]benzonitrile 5-chloro-2-[methyl(3-pyridylmeth…

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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) 2.56 8.08 -8.26 0 3 0 40 257.724 3 ↓
Lo Low (pH 4.5-6) 2.56 8.54 -29.46 1 3 1 41 258.732 3 ↓

Analogs

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Popular Name: 5-chloro-2-[methyl(3-pyridylmethyl)amino]benzamidine 5-chloro-2-[methyl(3-pyridylmeth…

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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) 1.19 5.51 -28.13 4 4 1 68 275.763 4 ↓
Mid Mid (pH 6-8) 1.19 6.47 -3.91 3 4 0 66 274.755 4 ↓
Lo Low (pH 4.5-6) 1.19 5.98 -95.18 5 4 2 69 276.771 4 ↓

Analogs

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Popular Name: 5-chloro-N'-hydroxy-2-[methyl(3-pyridylmethyl)amino]benzamidine 5-chloro-N'-hydroxy-2-[methyl(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) 1.12 5.84 -6.16 3 5 0 75 290.754 4 ↓
Lo Low (pH 4.5-6) 1.12 4.54 -27.87 4 5 1 76 291.762 4 ↓

Analogs

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Popular Name: 5-fluoro-2-(3-pyridylmethylamino)benzonitrile 5-fluoro-2-(3-pyridylmethylamino…

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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 5.79 -8.76 1 3 0 49 227.242 3 ↓
Lo Low (pH 4.5-6) 1.80 6.26 -40.32 2 3 1 50 228.25 3 ↓

Analogs

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Popular Name: 2-chloro-N'-hydroxy-6-[methyl(3-pyridylmethyl)amino]benzamidine 2-chloro-N'-hydroxy-6-[methyl(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) 1.10 4.47 -7.66 3 5 0 75 290.754 4 ↓
Lo Low (pH 4.5-6) 1.10 4.94 -37.68 4 5 1 76 291.762 4 ↓
Lo Low (pH 4.5-6) 1.10 4.56 -23.11 4 5 1 76 291.762 4 ↓

Analogs

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Popular Name: 2-chloro-6-(3-pyridylmethylamino)benzenecarbothioamide 2-chloro-6-(3-pyridylmethylamino…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.34 5 -13.56 3 3 0 51 277.78 4 ↓
Lo Low (pH 4.5-6) 2.34 5.47 -46.95 4 3 1 52 278.788 4 ↓

Analogs

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Popular Name: 2-chloro-6-[[(1S)-1-(3-pyridyl)ethyl]amino]benzenecarbothioamide 2-chloro-6-[[(1S)-1-(3-pyridyl)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) 2.90 5.68 -14.7 3 3 0 51 291.807 4 ↓
Lo Low (pH 4.5-6) 2.90 6.16 -43.65 4 3 1 52 292.815 4 ↓

Analogs

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Popular Name: 2-chloro-6-[[(1R)-1-(3-pyridyl)ethyl]amino]benzenecarbothioamide 2-chloro-6-[[(1R)-1-(3-pyridyl)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) 2.90 5.68 -14.51 3 3 0 51 291.807 4 ↓
Lo Low (pH 4.5-6) 2.90 6.16 -48 4 3 1 52 292.815 4 ↓

Analogs

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Popular Name: 2-chloro-6-[methyl(3-pyridylmethyl)amino]benzenecarbothioamide 2-chloro-6-[methyl(3-pyridylmeth…

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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 7.32 -11.72 2 3 0 42 291.807 4 ↓
Lo Low (pH 4.5-6) 2.58 7.78 -41.41 3 3 1 43 292.815 4 ↓

Analogs

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Popular Name: 2-chloro-6-[methyl(3-pyridylmethyl)amino]benzamidine 2-chloro-6-[methyl(3-pyridylmeth…

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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) 1.17 5.43 -24.7 4 4 1 68 275.763 4 ↓
Mid Mid (pH 6-8) 1.17 5.51 -6.71 3 4 0 66 274.755 4 ↓
Lo Low (pH 4.5-6) 1.17 5.88 -91.48 5 4 2 69 276.771 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[2-cyanoethyl(3-pyridylmethyl)amino]benzonitrile 2-chloro-6-[2-cyanoethyl(3-pyrid…

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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) 2.00 9.65 -11.3 0 4 0 64 296.761 5 ↓
Lo Low (pH 4.5-6) 2.00 10.11 -47.84 1 4 1 65 297.769 5 ↓

Analogs

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Popular Name: 5-fluoro-2-(3-pyridylmethylamino)benzoic 5-fluoro-2-(3-pyridylmethylamino…

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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) 2.14 6.21 -48.27 1 4 -1 65 245.233 4 ↓
Lo Low (pH 4.5-6) 2.14 6.68 -58.98 2 4 0 66 246.241 4 ↓

Parameters Provided:

ring.id = 5487
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 = 5487 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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