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Analogs

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Popular Name: 4-methyl-N1-(4-pyridylmethyl)benzene-1,3-diamine 4-methyl-N1-(4-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) 1.76 4 -5.22 3 3 0 51 213.284 3 ↓
Lo Low (pH 4.5-6) 1.76 4.46 -35.79 4 3 1 52 214.292 3 ↓

Analogs

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Popular Name: 4-methyl-N1-[(1S)-1-(4-pyridyl)ethyl]benzene-1,3-diamine 4-methyl-N1-[(1S)-1-(4-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) 2.32 4.72 -5.47 3 3 0 51 227.311 3 ↓
Lo Low (pH 4.5-6) 2.32 5.18 -36.04 4 3 1 52 228.319 3 ↓

Analogs

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Popular Name: 4-methyl-N1-[(1R)-1-(4-pyridyl)ethyl]benzene-1,3-diamine 4-methyl-N1-[(1R)-1-(4-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) 2.32 4.71 -5.47 3 3 0 51 227.311 3 ↓
Lo Low (pH 4.5-6) 2.32 5.17 -36.1 4 3 1 52 228.319 3 ↓

Analogs

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Popular Name: N1,4-dimethyl-N1-(4-pyridylmethyl)benzene-1,3-diamine N1,4-dimethyl-N1-(4-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) 2.01 5.56 -6.35 2 3 0 42 227.311 3 ↓
Lo Low (pH 4.5-6) 2.01 6.02 -34.35 3 3 1 43 228.319 3 ↓

Analogs

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Popular Name: N1-ethyl-4-methyl-N1-(4-pyridylmethyl)benzene-1,3-diamine N1-ethyl-4-methyl-N1-(4-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) 2.38 6.5 -6.08 2 3 0 42 241.338 4 ↓
Lo Low (pH 4.5-6) 2.38 6.95 -34.47 3 3 1 43 242.346 4 ↓

Analogs

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Popular Name: N,N-diethyl-3-(4-pyridylmethylamino)benzamide N,N-diethyl-3-(4-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) 1.60 7.03 -11.14 1 4 0 45 283.375 6 ↓
Lo Low (pH 4.5-6) 1.60 7.46 -43.24 2 4 1 46 284.383 6 ↓

Analogs

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Popular Name: N-methyl-3-(4-pyridylmethylamino)benzamide N-methyl-3-(4-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) 1.07 3.56 -13.02 2 4 0 54 241.294 4 ↓
Lo Low (pH 4.5-6) 1.07 4 -44.41 3 4 1 55 242.302 4 ↓

Analogs

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Popular Name: N-methyl-3-[[(1S)-1-(4-pyridyl)ethyl]amino]benzamide N-methyl-3-[[(1S)-1-(4-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) 1.63 4.27 -13.31 2 4 0 54 255.321 4 ↓
Lo Low (pH 4.5-6) 1.63 4.71 -44.74 3 4 1 55 256.329 4 ↓

Analogs

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Popular Name: N-methyl-3-[[(1R)-1-(4-pyridyl)ethyl]amino]benzamide N-methyl-3-[[(1R)-1-(4-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) 1.63 4.28 -13.31 2 4 0 54 255.321 4 ↓
Lo Low (pH 4.5-6) 1.63 4.72 -44.74 3 4 1 55 256.329 4 ↓

Analogs

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Popular Name: 3-(4-pyridylmethylamino)benzamide 3-(4-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) 0.70 2.04 -13.08 3 4 0 68 227.267 4 ↓
Lo Low (pH 4.5-6) 0.70 2.48 -44.41 4 4 1 69 228.275 4 ↓

Analogs

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Popular Name: 3-[[(1R)-1-(4-pyridyl)ethyl]amino]benzamide 3-[[(1R)-1-(4-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) 1.26 2.76 -13.36 3 4 0 68 241.294 4 ↓
Lo Low (pH 4.5-6) 1.26 3.2 -44.71 4 4 1 69 242.302 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(1S)-1-(4-pyridyl)ethyl]amino]benzamide 3-[[(1S)-1-(4-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) 1.26 2.76 -13.33 3 4 0 68 241.294 4 ↓
Lo Low (pH 4.5-6) 1.26 3.19 -44.73 4 4 1 69 242.302 4 ↓

Analogs

37780638
37780638
37781783
37781783

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Popular Name: 2-[4-(4-pyridylmethylamino)phenoxy]acetonitrile 2-[4-(4-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) 1.75 5.32 -10.79 1 4 0 58 239.278 5 ↓
Lo Low (pH 4.5-6) 1.75 5.76 -45.03 2 4 1 59 240.286 5 ↓

Analogs

37780614
37780614
37780615
37780615
37781753
37781753
37781754
37781754

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Popular Name: 2-[4-[[(1R)-1-(4-pyridyl)ethyl]amino]phenoxy]acetonitrile 2-[4-[[(1R)-1-(4-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) 2.31 6.06 -11.33 1 4 0 58 253.305 5 ↓
Lo Low (pH 4.5-6) 2.31 6.49 -45.46 2 4 1 59 254.313 5 ↓

Analogs

37780614
37780614
37780615
37780615
37781753
37781753
37781754
37781754

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[[(1S)-1-(4-pyridyl)ethyl]amino]phenoxy]acetonitrile 2-[4-[[(1S)-1-(4-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) 2.31 6.04 -11.31 1 4 0 58 253.305 5 ↓
Lo Low (pH 4.5-6) 2.31 6.48 -45.47 2 4 1 59 254.313 5 ↓

Analogs

37787797
37787797

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Popular Name: 2-methyl-5-(4-pyridylmethylamino)benzenesulfonamide 2-methyl-5-(4-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) 0.98 1.07 -14.45 3 5 0 85 277.349 4 ↓
Lo Low (pH 4.5-6) 0.98 1.5 -46.91 4 5 1 86 278.357 4 ↓

Analogs

37787751
37787751
37787752
37787752

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Popular Name: 2-methyl-5-[[(1R)-1-(4-pyridyl)ethyl]amino]benzenesulfonamide 2-methyl-5-[[(1R)-1-(4-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) 1.53 1.79 -14.71 3 5 0 85 291.376 4 ↓
Lo Low (pH 4.5-6) 1.53 2.23 -47.32 4 5 1 86 292.384 4 ↓

Analogs

37787751
37787751
37787752
37787752

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Popular Name: 2-methyl-5-[[(1S)-1-(4-pyridyl)ethyl]amino]benzenesulfonamide 2-methyl-5-[[(1S)-1-(4-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) 1.53 1.78 -14.78 3 5 0 85 291.376 4 ↓
Lo Low (pH 4.5-6) 1.53 2.22 -46.91 4 5 1 86 292.384 4 ↓

Analogs

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Popular Name: 4-nitro-N1-(4-pyridylmethyl)benzene-1,2-diamine 4-nitro-N1-(4-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) 1.27 4.21 -10.66 3 6 0 97 244.254 4 ↓
Lo Low (pH 4.5-6) 1.27 4.67 -47.3 4 6 1 98 245.262 4 ↓

Analogs

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Popular Name: 4-nitro-N1-[(1S)-1-(4-pyridyl)ethyl]benzene-1,2-diamine 4-nitro-N1-[(1S)-1-(4-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) 1.83 4.93 -10.89 3 6 0 97 258.281 4 ↓
Lo Low (pH 4.5-6) 1.83 5.38 -47.29 4 6 1 98 259.289 4 ↓

Analogs

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Popular Name: 4-nitro-N1-[(1R)-1-(4-pyridyl)ethyl]benzene-1,2-diamine 4-nitro-N1-[(1R)-1-(4-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) 1.83 4.91 -10.87 3 6 0 97 258.281 4 ↓
Lo Low (pH 4.5-6) 1.83 5.37 -47.29 4 6 1 98 259.289 4 ↓

Analogs

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Popular Name: N1-methyl-4-nitro-N1-(4-pyridylmethyl)benzene-1,2-diamine N1-methyl-4-nitro-N1-(4-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) 1.52 6.58 -7.52 2 6 0 88 258.281 4 ↓
Lo Low (pH 4.5-6) 1.52 7.04 -42.1 3 6 1 89 259.289 4 ↓

Analogs

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

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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 7.51 -7.29 2 6 0 88 272.308 5 ↓
Lo Low (pH 4.5-6) 1.90 7.97 -42.46 3 6 1 89 273.316 5 ↓

Analogs

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Popular Name: 2-(aminomethyl)-4-chloro-N-methyl-N-(4-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) 1.94 6.27 -52.4 3 3 1 44 262.764 4 ↓
Hi High (pH 8-9.5) 1.94 5.96 -3.93 2 3 0 42 261.756 4 ↓
Lo Low (pH 4.5-6) 1.94 6.73 -95.52 4 3 2 45 263.772 4 ↓

Analogs

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Popular Name: 5-chloro-2-(4-pyridylmethylamino)benzonitrile 5-chloro-2-(4-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) 2.27 6.25 -8.35 1 3 0 49 243.697 3 ↓
Lo Low (pH 4.5-6) 2.27 6.7 -39.4 2 3 1 50 244.705 3 ↓

Analogs

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Popular Name: 2-(aminomethyl)-4-chloro-N-ethyl-N-(4-pyridylmethyl)aniline 2-(aminomethyl)-4-chloro-N-ethyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.32 6.96 -41.81 3 3 1 44 276.791 5 ↓
Hi High (pH 8-9.5) 2.32 6.8 -3.36 2 3 0 42 275.783 5 ↓
Lo Low (pH 4.5-6) 2.32 7.42 -106.27 4 3 2 45 277.799 5 ↓

Analogs

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Popular Name: 5-chloro-2-(4-pyridylmethylamino)benzenecarbothioamide 5-chloro-2-(4-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) 2.31 5.11 -13.66 3 3 0 51 277.78 4 ↓
Lo Low (pH 4.5-6) 2.31 5.57 -46.04 4 3 1 52 278.788 4 ↓

Analogs

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Popular Name: 5-chloro-2-[[(1S)-1-(4-pyridyl)ethyl]amino]benzenecarbothioamide 5-chloro-2-[[(1S)-1-(4-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) 2.87 5.8 -12.82 3 3 0 51 291.807 4 ↓
Lo Low (pH 4.5-6) 2.87 6.26 -46.83 4 3 1 52 292.815 4 ↓

Analogs

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Popular Name: 5-chloro-2-[[(1R)-1-(4-pyridyl)ethyl]amino]benzenecarbothioamide 5-chloro-2-[[(1R)-1-(4-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) 2.87 5.8 -13.94 3 3 0 51 291.807 4 ↓
Lo Low (pH 4.5-6) 2.87 6.26 -44.04 4 3 1 52 292.815 4 ↓

Analogs

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Popular Name: 5-chloro-2-[methyl(4-pyridylmethyl)amino]benzenecarbothioamide 5-chloro-2-[methyl(4-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 7.51 -8.59 2 3 0 42 291.807 4 ↓
Lo Low (pH 4.5-6) 2.56 7.97 -37.17 3 3 1 43 292.815 4 ↓

Analogs

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Popular Name: 5-chloro-2-[ethyl(4-pyridylmethyl)amino]benzenecarbothioamide 5-chloro-2-[ethyl(4-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) 2.93 7.68 -7.2 2 3 0 42 305.834 5 ↓
Lo Low (pH 4.5-6) 2.93 8.14 -36.13 3 3 1 43 306.842 5 ↓

Analogs

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Popular Name: 5-chloro-2-[methyl(4-pyridylmethyl)amino]benzonitrile 5-chloro-2-[methyl(4-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) 2.51 8.17 -8.28 0 3 0 40 257.724 3 ↓
Lo Low (pH 4.5-6) 2.51 8.64 -29.95 1 3 1 41 258.732 3 ↓

Analogs

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Popular Name: 5-chloro-2-[ethyl(4-pyridylmethyl)amino]benzonitrile 5-chloro-2-[ethyl(4-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) 2.89 9.11 -7.93 0 3 0 40 271.751 4 ↓
Lo Low (pH 4.5-6) 2.89 9.57 -29.85 1 3 1 41 272.759 4 ↓

Analogs

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Popular Name: 5-chloro-2-[methyl(4-pyridylmethyl)amino]benzamidine 5-chloro-2-[methyl(4-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) 1.14 5.51 -29.73 4 4 1 68 275.763 4 ↓
Mid Mid (pH 6-8) 1.14 6.56 -3.72 3 4 0 66 274.755 4 ↓
Lo Low (pH 4.5-6) 1.14 6 -95.49 5 4 2 69 276.771 4 ↓

Analogs

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Popular Name: 5-chloro-2-[ethyl(4-pyridylmethyl)amino]benzamidine 5-chloro-2-[ethyl(4-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) 1.52 6.4 -29.82 4 4 1 68 289.79 5 ↓
Mid Mid (pH 6-8) 1.52 7.46 -3.43 3 4 0 66 288.782 5 ↓
Lo Low (pH 4.5-6) 1.52 6.86 -96.68 5 4 2 69 290.798 5 ↓

Analogs

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Popular Name: 5-chloro-N'-hydroxy-2-[methyl(4-pyridylmethyl)amino]benzamidine 5-chloro-N'-hydroxy-2-[methyl(4-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.07 5.86 -6.05 3 5 0 75 290.754 4 ↓
Lo Low (pH 4.5-6) 1.07 4.48 -29.46 4 5 1 76 291.762 4 ↓
Lo Low (pH 4.5-6) 1.07 4.94 -91.14 5 5 2 78 292.77 4 ↓

Analogs

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Popular Name: 5-chloro-2-[ethyl(4-pyridylmethyl)amino]-N'-hydroxy-benzamidine 5-chloro-2-[ethyl(4-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) 1.45 6.65 -5.63 3 5 0 75 304.781 5 ↓
Lo Low (pH 4.5-6) 1.45 5.36 -29.45 4 5 1 76 305.789 5 ↓
Lo Low (pH 4.5-6) 1.45 7.11 -36.42 4 5 1 76 305.789 5 ↓

Analogs

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Popular Name: 5-fluoro-2-(4-pyridylmethylamino)benzonitrile 5-fluoro-2-(4-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) 1.75 5.8 -8.84 1 3 0 49 227.242 3 ↓
Lo Low (pH 4.5-6) 1.75 6.26 -39.99 2 3 1 50 228.25 3 ↓

Analogs

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Popular Name: 2-chloro-N'-hydroxy-6-[methyl(4-pyridylmethyl)amino]benzamidine 2-chloro-N'-hydroxy-6-[methyl(4-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.04 4.49 -7.52 3 5 0 75 290.754 4 ↓
Lo Low (pH 4.5-6) 1.04 4.69 -90.36 5 5 2 78 292.77 4 ↓
Lo Low (pH 4.5-6) 1.04 4.94 -39.08 4 5 1 76 291.762 4 ↓

Analogs

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Popular Name: 2-chloro-6-(4-pyridylmethylamino)benzenecarbothioamide 2-chloro-6-(4-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) 2.29 5.02 -14.3 3 3 0 51 277.78 4 ↓
Lo Low (pH 4.5-6) 2.29 5.48 -45.79 4 3 1 52 278.788 4 ↓

Analogs

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Popular Name: 2-chloro-6-[[(1S)-1-(4-pyridyl)ethyl]amino]benzenecarbothioamide 2-chloro-6-[[(1S)-1-(4-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) 2.85 5.71 -14.16 3 3 0 51 291.807 4 ↓
Lo Low (pH 4.5-6) 2.85 6.17 -42.68 4 3 1 52 292.815 4 ↓

Analogs

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Popular Name: 2-chloro-6-[[(1R)-1-(4-pyridyl)ethyl]amino]benzenecarbothioamide 2-chloro-6-[[(1R)-1-(4-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) 2.85 5.71 -13.47 3 3 0 51 291.807 4 ↓
Lo Low (pH 4.5-6) 2.85 6.17 -46.35 4 3 1 52 292.815 4 ↓

Analogs

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Popular Name: 2-chloro-6-[methyl(4-pyridylmethyl)amino]benzenecarbothioamide 2-chloro-6-[methyl(4-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) 2.53 7.34 -11.56 2 3 0 42 291.807 4 ↓
Lo Low (pH 4.5-6) 2.53 7.8 -42.93 3 3 1 43 292.815 4 ↓

Analogs

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Popular Name: 2-chloro-6-[methyl(4-pyridylmethyl)amino]benzamidine 2-chloro-6-[methyl(4-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) 1.12 5.1 -26.79 4 4 1 68 275.763 4 ↓
Mid Mid (pH 6-8) 1.12 5.53 -6.4 3 4 0 66 274.755 4 ↓
Lo Low (pH 4.5-6) 1.12 5.57 -91.55 5 4 2 69 276.771 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[ethyl(4-pyridylmethyl)amino]-N'-hydroxy-benzamidine 2-chloro-6-[ethyl(4-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) 1.42 5.43 -7.02 3 5 0 75 304.781 5 ↓
Lo Low (pH 4.5-6) 1.42 5.62 -91.33 5 5 2 78 306.797 5 ↓
Lo Low (pH 4.5-6) 1.42 5.88 -38.43 4 5 1 76 305.789 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[ethyl(4-pyridylmethyl)amino]benzamidine 2-chloro-6-[ethyl(4-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) 1.49 6.03 -26.94 4 4 1 68 289.79 5 ↓
Mid Mid (pH 6-8) 1.49 6.46 -5.8 3 4 0 66 288.782 5 ↓
Lo Low (pH 4.5-6) 1.49 6.5 -92.66 5 4 2 69 290.798 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[ethyl(4-pyridylmethyl)amino]benzenecarbothioamide 2-chloro-6-[ethyl(4-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) 2.91 7.84 -11.7 2 3 0 42 305.834 5 ↓
Lo Low (pH 4.5-6) 2.91 8.3 -46.96 3 3 1 43 306.842 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[ethyl(4-pyridylmethyl)amino]benzonitrile 2-chloro-6-[ethyl(4-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) 2.86 9.01 -10.05 0 3 0 40 271.751 4 ↓
Lo Low (pH 4.5-6) 2.86 9.48 -29.72 1 3 1 41 272.759 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-fluoro-6-(4-pyridylmethylamino)benzoic 2-fluoro-6-(4-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) 1.54 6.14 -56.08 1 4 -1 65 245.233 4 ↓
Lo Low (pH 4.5-6) 1.54 6.59 -67.14 2 4 0 66 246.241 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-fluoro-2-(4-pyridylmethylamino)benzoic 5-fluoro-2-(4-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) 2.09 6.23 -47.52 1 4 -1 65 245.233 4 ↓
Lo Low (pH 4.5-6) 2.09 6.68 -59.48 2 4 0 66 246.241 4 ↓

Parameters Provided:

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filter.purchasability = annotated
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