UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

41514972
41514972
41584878
41584878
41584892
41584892

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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) 4.11 8.6 -26.91 1 5 0 61 419.308 3
Hi High (pH 8-9.5) 4.11 6.19 -37.48 0 5 -1 60 418.3 3
Hi High (pH 8-9.5) 4.11 8.81 -44.57 1 5 0 61 419.308 3

Analogs

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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) 4.05 10.34 -121.15 3 6 0 63 437.584 6
Hi High (pH 8-9.5) 4.05 7.85 -9.04 1 6 0 60 435.568 6
Hi High (pH 8-9.5) 4.05 10.81 -49.5 1 6 0 64 435.568 6

Analogs

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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) 3.68 9.69 -125.68 3 6 0 63 423.557 6
Hi High (pH 8-9.5) 3.68 7.78 -44.32 0 6 -1 63 420.533 6
Hi High (pH 8-9.5) 3.68 10.16 -49.48 1 6 0 64 421.541 6

Analogs

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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) 3.42 7.7 -103.7 4 7 0 83 467.61 8
Hi High (pH 8-9.5) 3.42 5.89 -48.61 1 7 -1 83 464.586 8
Hi High (pH 8-9.5) 3.42 5.34 -10.87 2 7 0 80 465.594 8

Analogs

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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) 3.04 7.06 -104.56 4 7 0 83 453.583 8
Hi High (pH 8-9.5) 3.04 4.68 -10.94 2 7 0 80 451.567 8
Hi High (pH 8-9.5) 3.04 7.52 -32.36 2 7 0 84 451.567 8

Analogs

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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) 4.43 10.75 -109.87 3 6 0 63 451.611 7
Hi High (pH 8-9.5) 4.43 9.13 -45.79 0 6 -1 63 448.587 7
Hi High (pH 8-9.5) 4.43 8.37 -8.46 1 6 0 60 449.595 7

Analogs

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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) 4.05 10.1 -114.83 3 6 0 63 437.584 7
Hi High (pH 8-9.5) 4.05 8.48 -44.84 0 6 -1 63 434.56 7
Hi High (pH 8-9.5) 4.05 7.72 -8.53 1 6 0 60 435.568 7

Analogs

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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) 4.50 10.14 -52.41 2 8 0 88 494.612 8
Hi High (pH 8-9.5) 4.50 10.63 -46.74 0 8 -1 89 492.596 8
Mid Mid (pH 6-8) 4.50 12.39 -106.46 3 8 0 89 495.62 8

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.13 9.49 -53.89 2 8 0 88 480.585 8
Hi High (pH 8-9.5) 4.13 9.98 -46 0 8 -1 89 478.569 8
Mid Mid (pH 6-8) 4.13 9.38 -12.87 1 8 0 86 479.577 8

Analogs

41513862
41513862
41513889
41513889
41514818
41514818
41514866
41514866
41514872
41514872

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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) 3.65 8.61 -43.36 2 5 1 58 379.48 3
Hi High (pH 8-9.5) 3.65 6.81 -42.86 0 5 -1 60 377.464 3
Hi High (pH 8-9.5) 3.65 6.24 -8.26 1 5 0 57 378.472 3

Analogs

41514032
41514032
41514824
41514824
41584826
41584826

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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) 3.88 8.45 -42.69 2 5 1 58 399.898 3
Hi High (pH 8-9.5) 3.88 6.65 -40.84 0 5 -1 60 397.882 3
Hi High (pH 8-9.5) 3.88 9.03 -45.62 1 5 0 61 398.89 3

Analogs

41513859
41513859
41514035
41514035
41514827
41514827
41514863
41514863
41584827
41584827

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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) 4.48 8.52 -43.25 2 5 1 58 434.343 3
Hi High (pH 8-9.5) 4.48 6.93 -38.22 0 5 -1 60 432.327 3
Hi High (pH 8-9.5) 4.48 6.17 -5.84 1 5 0 57 433.335 3

Analogs

41513859
41513859
41514038
41514038
41514830
41514830
41514863
41514863
41584828
41584828

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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) 3.83 8.02 -44.49 2 5 1 58 399.898 3
Hi High (pH 8-9.5) 3.83 6.41 -41.08 0 5 -1 60 397.882 3
Hi High (pH 8-9.5) 3.83 5.65 -7.38 1 5 0 57 398.89 3

Analogs

41514041
41514041
41514845
41514845
41584835
41584835

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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) 3.94 8.16 -41.83 2 5 1 58 417.888 3
Hi High (pH 8-9.5) 3.94 5.79 -9.27 1 5 0 57 416.88 3
Hi High (pH 8-9.5) 3.94 8.92 -54.57 1 5 0 61 416.88 3

Analogs

41513892
41513892
41514050
41514050
41514088
41514088
41514854
41514854
41514909
41514909

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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) 4.71 9.85 -43.17 2 5 1 58 407.534 4
Hi High (pH 8-9.5) 4.71 8.05 -42.52 0 5 -1 60 405.518 4
Hi High (pH 8-9.5) 4.71 7.48 -7.93 1 5 0 57 406.526 4

Analogs

41514053
41514053
41514857
41514857
41584839
41584839

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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) 3.13 8.65 -50.71 2 8 1 104 410.45 4
Hi High (pH 8-9.5) 3.13 6.85 -40.04 0 8 -1 106 408.434 4
Hi High (pH 8-9.5) 3.13 6.28 -10.28 1 8 0 103 409.442 4

Analogs

41514056
41514056
41514827
41514827
41514830
41514830
41514863
41514863
41584827
41584827

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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) 4.46 8.81 -43.49 2 5 1 58 434.343 3
Hi High (pH 8-9.5) 4.46 7.02 -42.54 0 5 -1 60 432.327 3
Hi High (pH 8-9.5) 4.46 6.45 -8.73 1 5 0 57 433.335 3

Analogs

41513889
41513889
41514818
41514818
41514866
41514866
41514872
41514872
41514877
41514877

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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) 3.63 8.17 -45.25 2 6 1 67 409.506 5
Hi High (pH 8-9.5) 3.63 6.37 -42.99 0 6 -1 69 407.49 5
Hi High (pH 8-9.5) 3.63 5.81 -9 1 6 0 66 408.498 5

Analogs

41514836
41514836
41514848
41514848
41514869
41514869
41584830
41584830
41584836
41584836

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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) 3.58 7.94 -42.94 2 6 1 67 409.506 5
Hi High (pH 8-9.5) 3.58 6.35 -44.47 0 6 -1 69 407.49 5
Hi High (pH 8-9.5) 3.58 5.59 -8.82 1 6 0 66 408.498 5

Analogs

41514065
41514065
41514880
41514880
41584848
41584848
41584861
41584861
41584862
41584862

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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) 2.83 6.14 -43.99 2 8 1 86 455.531 6
Hi High (pH 8-9.5) 2.83 4.52 -46.14 0 8 -1 87 453.515 6
Hi High (pH 8-9.5) 2.83 6.9 -53.14 1 8 0 89 454.523 6

Analogs

41514068
41514068
41514883
41514883

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.99 7.56 -39.74 2 6 1 67 474.375 4
Hi High (pH 8-9.5) 3.99 5.97 -44.45 0 6 -1 69 472.359 4
Hi High (pH 8-9.5) 3.99 5.2 -8.73 1 6 0 66 473.367 4

Analogs

41514071
41514071
41514886
41514886
41584849
41584849

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.96 8.1 -44.38 2 5 1 58 444.349 3
Hi High (pH 8-9.5) 3.96 6.51 -40.85 0 5 -1 60 442.333 3
Hi High (pH 8-9.5) 3.96 5.74 -7.4 1 5 0 57 443.341 3

Analogs

41514076
41514076
41514892
41514892
41584851
41584851

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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) 3.85 8.46 -44.75 2 5 1 58 399.898 3
Hi High (pH 8-9.5) 3.85 6.67 -39.89 0 5 -1 60 397.882 3
Hi High (pH 8-9.5) 3.85 6.1 -7.34 1 5 0 57 398.89 3

Analogs

41514895
41514895
41584852
41584852
20591415
20591415

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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) 3.98 8.57 -44.7 2 5 1 58 444.349 3
Hi High (pH 8-9.5) 3.98 6.2 -7.33 1 5 0 57 443.341 3
Hi High (pH 8-9.5) 3.98 9.14 -46.89 1 5 0 61 443.341 3

Analogs

41514079
41514079
41514898
41514898
41584853
41584853

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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) 3.62 8.6 -43.26 2 5 1 58 379.48 3
Hi High (pH 8-9.5) 3.62 6.8 -42.45 0 5 -1 60 377.464 3
Hi High (pH 8-9.5) 3.62 9.17 -47.27 1 5 0 61 378.472 3

Analogs

41514082
41514082
41514866
41514866
41514872
41514872
41514877
41514877
41514901
41514901

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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) 3.60 8.21 -40.43 2 5 1 58 379.48 3
Hi High (pH 8-9.5) 3.60 5.84 -7.61 1 5 0 57 378.472 3
Hi High (pH 8-9.5) 3.60 6.61 -43.12 0 5 -1 60 377.464 3

Analogs

41514818
41514818
41514866
41514866
41514872
41514872
41514877
41514877
41514907
41514907

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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) 4.11 9.37 -43.17 2 5 1 58 393.507 4
Hi High (pH 8-9.5) 4.11 7.57 -42.61 0 5 -1 60 391.491 4
Hi High (pH 8-9.5) 4.11 7.01 -8 1 5 0 57 392.499 4

Analogs

41514050
41514050
41514088
41514088
41514854
41514854
41514909
41514909
41584838
41584838

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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) 4.91 10.25 -43.08 2 5 1 58 421.561 4
Hi High (pH 8-9.5) 4.91 8.45 -42.51 0 5 -1 60 419.545 4
Hi High (pH 8-9.5) 4.91 7.89 -7.74 1 5 0 57 420.553 4

Analogs

41514091
41514091
41514912
41514912
41584858
41584858

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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) 3.16 8.64 -46.22 2 8 1 104 410.45 4
Hi High (pH 8-9.5) 3.16 6.85 -41.44 0 8 -1 106 408.434 4
Hi High (pH 8-9.5) 3.16 6.28 -10.59 1 8 0 103 409.442 4

Analogs

41514094
41514094
41514915
41514915
41584859
41584859

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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) 4.01 8.57 -42.84 2 5 1 58 444.349 3
Hi High (pH 8-9.5) 4.01 6.77 -40.66 0 5 -1 60 442.333 3
Hi High (pH 8-9.5) 4.01 6.2 -7.48 1 5 0 57 443.341 3

Analogs

41514097
41514097
41514918
41514918
41584860
41584860

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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) 4.48 8.92 -44.36 2 5 1 58 434.343 3
Hi High (pH 8-9.5) 4.48 7.12 -38.59 0 5 -1 60 432.327 3
Hi High (pH 8-9.5) 4.48 6.56 -7.14 1 5 0 57 433.335 3

Analogs

41514130
41514130
41514963
41514963
41584872
41584872

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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) 3.30 8.33 -44.43 2 6 1 61 408.522 4
Hi High (pH 8-9.5) 3.30 6.52 -45.26 0 6 -1 63 406.506 4
Hi High (pH 8-9.5) 3.30 5.97 -9.6 1 6 0 60 407.514 4

Analogs

41514983
41514983
41584889
41584889
41584908
41584908
22468172
22468172

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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) 4.53 9.6 -43.38 2 5 1 58 407.534 4
Hi High (pH 8-9.5) 4.53 7.8 -41.65 0 5 -1 60 405.518 4
Hi High (pH 8-9.5) 4.53 10.17 -46.94 1 5 0 61 406.526 4

Analogs

41514988
41514988
41584911
41584911
20503142
20503142

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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) 4.11 7.95 -38.61 2 5 1 58 420.316 3
Hi High (pH 8-9.5) 4.11 6.35 -42.19 0 5 -1 60 418.3 3
Hi High (pH 8-9.5) 4.11 8.72 -48.53 1 5 0 61 419.308 3

Analogs

41514145
41514145
41515000
41515000
41584925
41584925

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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 7.41 -43.13 2 6 1 61 394.495 4
Hi High (pH 8-9.5) 2.92 5.77 -45.04 0 6 -1 63 392.479 4
Hi High (pH 8-9.5) 2.92 8.14 -54.67 1 6 0 64 393.487 4

Analogs

41514148
41514148
41515003
41515003
41584926
41584926

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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) 3.39 6.95 -46.62 2 6 1 67 417.432 5
Hi High (pH 8-9.5) 3.39 5.14 -42.74 0 6 -1 69 415.416 5
Hi High (pH 8-9.5) 3.39 7.52 -49.41 1 6 0 70 416.424 5

Analogs

41514059
41514059
41514082
41514082
41514085
41514085
20589935
20589935
20590151
20590151

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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) 3.02 5.99 -43.54 3 6 1 78 409.506 5
Hi High (pH 8-9.5) 3.02 4.27 -46.23 1 6 -1 80 407.49 5
Mid Mid (pH 6-8) 3.02 6.04 -41.62 3 6 1 78 409.506 5

Analogs

41514824
41514824
41584826
41584826
41513842
41513842

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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) 3.25 5.82 -44.18 3 6 1 78 429.924 5
Hi High (pH 8-9.5) 3.25 4.11 -44.23 1 6 -1 80 427.908 5
Mid Mid (pH 6-8) 3.25 6.39 -30.01 2 6 0 81 428.916 5

Analogs

41514056
41514056
41514827
41514827
41584827
41584827
41513845
41513845

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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) 3.85 6.25 -47.24 3 6 1 78 464.369 5
Hi High (pH 8-9.5) 3.85 4.55 -41.13 1 6 -1 80 462.353 5
Mid Mid (pH 6-8) 3.85 6.31 -42.7 3 6 1 78 464.369 5

Analogs

41514056
41514056
41514830
41514830
41584828
41584828
41513848
41513848

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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) 3.20 5.74 -47.44 3 6 1 78 429.924 5
Hi High (pH 8-9.5) 3.20 4.04 -44.32 1 6 -1 80 427.908 5
Mid Mid (pH 6-8) 3.20 6.31 -33.02 2 6 0 81 428.916 5

Analogs

41514845
41514845
41584835
41584835
41513850
41513850

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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) 3.31 5.81 -41.52 3 6 1 78 447.914 5
Hi High (pH 8-9.5) 3.31 4.09 -47.41 1 6 -1 80 445.898 5
Mid Mid (pH 6-8) 3.31 6.38 -30.31 2 6 0 81 446.906 5

Analogs

41514062
41514062
41584830
41584830
41584836
41584836
41584843
41584843
20590598
20590598

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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 3.96 -48.6 3 8 1 97 455.531 7
Hi High (pH 8-9.5) 2.61 2.26 -47.48 1 8 -1 98 453.515 7
Mid Mid (pH 6-8) 2.61 4.54 -34.96 2 8 0 100 454.523 7

Analogs

41514851
41514851
41584837
41584837

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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 3.96 -42.09 3 8 1 97 455.531 7
Hi High (pH 8-9.5) 2.61 2.24 -49.96 1 8 -1 98 453.515 7
Mid Mid (pH 6-8) 2.61 4.53 -30.44 2 8 0 100 454.523 7

Analogs

41514088
41514088
41514854
41514854
41514909
41514909
41584838
41584838
41584857
41584857

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.08 7.22 -43.78 3 6 1 78 437.56 6
Hi High (pH 8-9.5) 4.08 5.51 -45.86 1 6 -1 80 435.544 6
Mid Mid (pH 6-8) 4.08 7.29 -41.48 3 6 1 78 437.56 6

Analogs

41514857
41514857
41584839
41584839
41513856
41513856

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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) 2.50 6.02 -55.78 3 9 1 124 440.476 6
Hi High (pH 8-9.5) 2.50 4.31 -43.47 1 9 -1 126 438.46 6
Mid Mid (pH 6-8) 2.50 6.09 -49.49 3 9 1 124 440.476 6

Analogs

41514863
41514863
41584841
41584841
41513859
41513859
41514035
41514035
41514038
41514038

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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) 3.83 6.19 -40.81 3 6 1 78 464.369 5
Hi High (pH 8-9.5) 3.83 4.48 -45.96 1 6 -1 80 462.353 5
Mid Mid (pH 6-8) 3.83 6.25 -41.61 3 6 1 78 464.369 5

Analogs

41514082
41514082
41514085
41514085
20589935
20589935
20590151
20590151

Draw Identity 99% 90% 80% 70%

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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) 3.00 5.54 -43.19 3 7 1 88 439.532 7
Hi High (pH 8-9.5) 3.00 3.83 -46.32 1 7 -1 89 437.516 7
Mid Mid (pH 6-8) 3.00 3.27 -10.79 2 7 0 86 438.524 7

Analogs

41584830
41584830
41584836
41584836
41584843
41584843
20590598
20590598
41514044
41514044

Draw Identity 99% 90% 80% 70%

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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 5.62 -45.41 3 7 1 88 439.532 7
Hi High (pH 8-9.5) 2.95 3.91 -47.56 1 7 -1 89 437.516 7
Mid Mid (pH 6-8) 2.95 3.34 -11.4 2 7 0 86 438.524 7

Analogs

41514880
41514880
41584848
41584848
20589622
20589622

Draw Identity 99% 90% 80% 70%

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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) 2.20 3.8 -46.85 3 9 1 106 485.557 8
Hi High (pH 8-9.5) 2.20 2.07 -48.7 1 9 -1 108 483.541 8
Mid Mid (pH 6-8) 2.20 1.49 -13.72 2 9 0 105 484.549 8

Analogs

41514883
41514883
41513871
41513871

Draw Identity 99% 90% 80% 70%

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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) 3.36 5.29 -40.84 3 7 1 88 504.401 6
Hi High (pH 8-9.5) 3.36 3.59 -46.86 1 7 -1 89 502.385 6
Mid Mid (pH 6-8) 3.36 3.02 -10.72 2 7 0 86 503.393 6

Parameters Provided:

ring.id = 126279
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 = 126279 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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