UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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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 0.66 -33.16 1 6 -1 82 216.652 4
Lo Low (pH 4.5-6) 0.33 0.81 -9.81 2 6 0 84 217.66 4

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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 5.69 -43.07 0 6 -1 73 272.332 5
Lo Low (pH 4.5-6) 1.53 5.84 -16.43 1 6 0 75 273.34 5
Lo Low (pH 4.5-6) 1.53 5.69 -11.18 1 6 0 75 273.34 5

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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) 1.92 3.32 -40.42 0 5 -1 66 222.297 3
Lo Low (pH 4.5-6) 1.92 3.46 -12.83 1 5 0 67 223.305 3
Lo Low (pH 4.5-6) 1.92 3.31 -7.47 1 5 0 67 223.305 3

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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 2.99 -40.82 3 5 0 80 231.303 3
Hi High (pH 8-9.5) 2.02 2.73 -39.44 2 5 -1 79 230.295 3
Lo Low (pH 4.5-6) 2.02 3.13 -62.27 4 5 1 82 232.311 3

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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 3.13 -40.67 3 5 0 80 231.303 3
Hi High (pH 8-9.5) 2.02 2.8 -36.34 2 5 -1 79 230.295 3
Lo Low (pH 4.5-6) 2.02 3.25 -54.93 4 5 1 82 232.311 3

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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 3.58 -36.44 1 6 -1 82 258.305 4
Lo Low (pH 4.5-6) 1.65 3.73 -10.67 2 6 0 84 259.313 4

Analogs

42191859
42191859

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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) 3.07 5.17 -40.41 0 4 -1 53 201.253 2

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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 2.31 -55.09 1 6 -1 86 218.24 2

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Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.06 4.89 -40.67 0 5 -1 62 231.279 3
Lo Low (pH 4.5-6) 3.06 4.92 -8.35 1 5 0 64 232.287 3

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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) 2.23 3.11 -49.35 1 7 -1 91 260.277 4
Lo Low (pH 4.5-6) 2.23 3.2 -14.38 2 7 0 93 261.285 4

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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) -0.05 -0.43 -34.42 1 7 -1 91 198.206 4
Lo Low (pH 4.5-6) -0.05 -0.29 -9.43 2 7 0 93 199.214 4

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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) 0.79 3.58 -41.3 0 7 -1 82 252.298 3
Mid Mid (pH 6-8) 0.79 3.79 -11.72 1 7 0 84 253.306 3

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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) 0.79 3.56 -41.28 0 7 -1 82 252.298 3
Mid Mid (pH 6-8) 0.79 3.77 -11.7 1 7 0 84 253.306 3

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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) 0.52 2.74 -40.79 0 7 -1 82 238.271 3
Lo Low (pH 4.5-6) 0.52 2.74 -10.47 1 7 0 84 239.279 3

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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) 0.52 2.77 -38.92 0 7 -1 82 238.271 3
Lo Low (pH 4.5-6) 0.52 2.75 -9.28 1 7 0 84 239.279 3

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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) 0.25 2.07 -36.09 0 7 -1 82 224.244 3
Lo Low (pH 4.5-6) 0.25 2.07 -9.14 1 7 0 84 225.252 3

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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 3.31 -40.53 1 6 -1 82 244.278 3
Lo Low (pH 4.5-6) 1.75 3.45 -11.53 2 6 0 84 245.286 3

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Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.51 3 -36.99 0 4 -1 53 153.209 3
Lo Low (pH 4.5-6) 1.51 3 -4.61 1 4 0 54 154.217 3

Analogs

37013770
37013770
37013771
37013771
37044781
37044781
37044782
37044782
37044793
37044793

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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 4.39 -55.29 1 6 -1 82 258.305 4
Lo Low (pH 4.5-6) 2.49 4.52 -14.07 2 6 0 84 259.313 4

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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) 2.52 4.47 -45 1 6 -1 82 258.305 4
Lo Low (pH 4.5-6) 2.52 4.56 -13.25 2 6 0 84 259.313 4

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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) 0.21 0.84 -34.83 1 6 -1 82 196.234 4
Lo Low (pH 4.5-6) 0.21 0.98 -9.75 2 6 0 84 197.242 4

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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) 1.24 2 -37.62 0 4 -1 53 139.182 2
Lo Low (pH 4.5-6) 1.24 2.42 -8.28 1 4 0 54 140.19 2
Lo Low (pH 4.5-6) 1.24 2.01 -4.75 1 4 0 54 140.19 2

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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 4.88 -37.99 0 4 -1 53 207.301 2
Mid Mid (pH 6-8) 2.34 5.1 -6.91 1 4 0 54 208.309 2
Lo Low (pH 4.5-6) 2.34 4.88 -4.27 1 4 0 54 208.309 2

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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 -0.67 -41.02 3 5 0 80 155.205 2
Lo Low (pH 4.5-6) -1.45 -0.34 -51.74 4 5 1 82 156.213 2

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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 -0.68 -41 3 5 0 80 155.205 2
Lo Low (pH 4.5-6) -1.45 -0.16 -57.73 4 5 1 82 156.213 2

Analogs

37044785
37044785
37044796
37044796
37102028
37102028
37102087
37102087
37102147
37102147

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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) 2.22 3.75 -56.48 1 6 -1 82 244.278 3
Lo Low (pH 4.5-6) 2.22 3.88 -14.45 2 6 0 84 245.286 3

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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) 2.25 3.81 -45.16 1 6 -1 82 244.278 3
Lo Low (pH 4.5-6) 2.25 3.9 -14.01 2 6 0 84 245.286 3

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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) 0.27 0.18 -35.66 1 6 -1 82 182.207 3
Lo Low (pH 4.5-6) 0.27 0.33 -10.13 2 6 0 84 183.215 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) 1.06 1.53 -38.11 0 4 -1 53 125.155 1
Lo Low (pH 4.5-6) 1.06 1.55 -7.08 1 4 0 54 126.163 1

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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) 1.18 2.35 -49.3 0 7 -1 83 228.239 2

Analogs

26517036
26517036

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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) 1.74 4.19 -39.58 0 4 -1 53 187.226 2

Analogs

6658049
6658049

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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) 0.82 2.12 -40.81 2 5 -1 79 202.241 2
Lo Low (pH 4.5-6) 0.82 2.21 -9.73 3 5 0 80 203.249 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) 0.12 -0.17 -39.78 0 5 -1 62 141.154 2
Lo Low (pH 4.5-6) 0.12 -0.07 -6.25 1 5 0 64 142.162 2
Lo Low (pH 4.5-6) 0.12 -0.17 -6.39 1 5 0 64 142.162 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) 1.36 2.49 -34.68 1 7 -1 91 260.277 5
Lo Low (pH 4.5-6) 1.36 2.49 -7.03 2 7 0 93 261.285 5

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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) -0.54 -0.86 -57.83 2 6 0 73 196.258 2
Hi High (pH 8-9.5) -0.54 -2.21 -38.73 1 6 -1 68 195.25 2
Lo Low (pH 4.5-6) -0.54 -0.87 -41.02 3 6 1 74 197.266 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) -0.45 -1.8 -40.5 3 5 0 80 127.151 1
Hi High (pH 8-9.5) -0.45 -2.04 -34.56 2 5 -1 79 126.143 1
Lo Low (pH 4.5-6) -0.45 -1.81 -41.62 4 5 1 82 128.159 1

Analogs

6730733
6730733

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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 3.07 -53.39 1 6 -1 82 250.669 3
Lo Low (pH 4.5-6) 1.49 3.15 -17.67 2 6 0 84 251.677 3

Analogs

6730733
6730733

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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 3.07 -53.26 1 6 -1 82 250.669 3
Lo Low (pH 4.5-6) 1.49 3.15 -17.62 2 6 0 84 251.677 3

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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) 0.28 2.41 -38.06 1 7 -1 91 246.25 5
Lo Low (pH 4.5-6) 0.28 2.55 -14.5 2 7 0 93 247.258 5

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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) 0.28 2.41 -38.08 1 7 -1 91 246.25 5
Lo Low (pH 4.5-6) 0.28 2.55 -14.63 2 7 0 93 247.258 5

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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) 0.93 2.93 -36.97 1 7 -1 91 280.695 5
Lo Low (pH 4.5-6) 0.93 3.07 -13.3 2 7 0 93 281.703 5

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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) 0.93 2.93 -37.81 1 7 -1 91 280.695 5
Lo Low (pH 4.5-6) 0.93 3.07 -15.48 2 7 0 93 281.703 5

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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) -0.80 -0.57 -34.7 1 6 -1 82 188.598 3
Lo Low (pH 4.5-6) -0.80 -0.42 -10.78 2 6 0 84 189.606 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) -0.80 -0.57 -34.7 1 6 -1 82 188.598 3
Lo Low (pH 4.5-6) -0.80 -0.42 -11.69 2 6 0 84 189.606 3

Analogs

5368511
5368511

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.73 1.64 -45.13 0 7 -1 83 214.212 2

Analogs

5373112
5373112

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.73 1.64 -45.15 0 7 -1 83 214.212 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) 0.87 3.25 -36.68 2 5 0 69 203.249 4
Hi High (pH 8-9.5) 0.87 2.08 -39.03 1 5 -1 65 202.241 4
Lo Low (pH 4.5-6) 0.87 3.25 -40.7 3 5 1 71 204.257 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) 0.87 3.25 -36.69 2 5 0 69 203.249 4
Hi High (pH 8-9.5) 0.87 1.97 -37.11 1 5 -1 65 202.241 4
Lo Low (pH 4.5-6) 0.87 3.25 -40.72 3 5 1 71 204.257 4

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

Activity (Go SEA)

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) 0.76 1.91 -43.57 2 7 0 88 247.258 4
Hi High (pH 8-9.5) 0.76 0.74 -42.54 1 7 -1 83 246.25 4
Lo Low (pH 4.5-6) 0.76 1.91 -48.51 3 7 1 90 248.266 4

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

Activity (Go SEA)

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) 0.76 1.91 -43.38 2 7 0 88 247.258 4
Hi High (pH 8-9.5) 0.76 0.64 -39.16 1 7 -1 83 246.25 4
Lo Low (pH 4.5-6) 0.76 1.91 -48.73 3 7 1 90 248.266 4

Parameters Provided:

page.format = basic
page.num = 1
catalog.name = yuchen1
filter.purchasability = purchasable

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  WHERE c.free = 1 AND c.short_name LIKE 'yuchen1' AND ci.sub_id_fk IN (SELECT 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  WHERE c.free = 1 AND c.purchasable IN (1,2,4,5)   )    LIMIT 50

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