UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

41666082
41666082
41666326
41666326
41666571
41666571
41666809
41666809
41667049
41667049

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Popular Name: 9-[2-(4-fluorophenyl)ethyl]-4-methyl-8,10-dihydropyrano[6,5-f][1,3]benzoxazin-2-one 9-[2-(4-fluorophenyl)ethyl]-4-me…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.97 8.68 -13.96 0 4 0 43 339.366 3 ↓

Analogs

20412578
20412578
20358684
20358684

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Popular Name: methyl 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) 4.15 10.84 -16.16 0 6 0 69 425.456 7 ↓
Mid Mid (pH 6-8) 4.15 13.69 -58.47 1 6 1 70 426.464 7 ↓

Analogs

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Popular Name: methyl 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) 3.63 9.97 -19.41 0 8 0 87 467.518 9 ↓
Mid Mid (pH 6-8) 3.63 12.82 -60.4 1 8 1 89 468.526 9 ↓

Analogs

20591236
20591236
20446045
20446045

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Popular Name: methyl 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) 4.04 10.08 -16.56 0 7 0 78 437.492 8 ↓
Mid Mid (pH 6-8) 4.04 12.92 -56.07 1 7 1 79 438.5 8 ↓

Analogs

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Popular Name: methyl 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) 4.66 11.3 -15.45 0 6 0 69 441.911 7 ↓
Mid Mid (pH 6-8) 4.66 14.14 -57.22 1 6 1 70 442.919 7 ↓

Analogs

20609823
20609823
20609990
20609990

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Popular Name: methyl 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) 5.27 11.69 -16.11 0 6 0 69 476.356 7 ↓
Lo Low (pH 4.5-6) 5.27 14.55 -55.32 1 6 1 70 477.364 7 ↓

Analogs

20412580
20412580
36369597
36369597
20609823
20609823

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Popular Name: methyl 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) 4.62 11.18 -16.02 0 6 0 69 441.911 7 ↓
Lo Low (pH 4.5-6) 4.62 14.04 -51.25 1 6 1 70 442.919 7 ↓

Analogs

20412576
20412576

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Popular Name: methyl 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) 4.00 10.13 -16.59 0 7 0 78 437.492 8 ↓
Mid Mid (pH 6-8) 4.00 12.99 -50.39 1 7 1 79 438.5 8 ↓

Analogs

20412578
20412578
20358684
20358684

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Popular Name: ethyl 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) 4.53 11.73 -15.88 0 6 0 69 439.483 8 ↓
Mid Mid (pH 6-8) 4.53 14.62 -58.25 1 6 1 70 440.491 8 ↓

Analogs

19890951
19890951
20591236
20591236

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Popular Name: ethyl 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) 4.01 10.86 -19.11 0 8 0 87 481.545 10 ↓
Mid Mid (pH 6-8) 4.01 13.74 -60.07 1 8 1 89 482.553 10 ↓

Analogs

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Popular Name: ethyl 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) 4.42 10.97 -16.28 0 7 0 78 451.519 9 ↓
Mid Mid (pH 6-8) 4.42 13.85 -55.65 1 7 1 79 452.527 9 ↓

Analogs

20412580
20412580
20403854
20403854

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Popular Name: ethyl 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) 5.04 12.2 -15.24 0 6 0 69 455.938 8 ↓
Mid Mid (pH 6-8) 5.04 15.06 -56.87 1 6 1 70 456.946 8 ↓

Analogs

20412580
20412580
20609823
20609823

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Popular Name: ethyl 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) 5.65 12.58 -15.87 0 6 0 69 490.383 8 ↓
Lo Low (pH 4.5-6) 5.65 15.47 -55.05 1 6 1 70 491.391 8 ↓

Analogs

20412580
20412580
20591236
20591236

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Popular Name: ethyl 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) 4.99 12.08 -15.73 0 6 0 69 455.938 8 ↓
Lo Low (pH 4.5-6) 4.99 14.97 -51.01 1 6 1 70 456.946 8 ↓

Analogs

20412576
20412576

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Popular Name: ethyl 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) 4.37 11.02 -16.33 0 7 0 78 451.519 9 ↓
Mid Mid (pH 6-8) 4.37 13.91 -50.09 1 7 1 79 452.527 9 ↓

Analogs

20412578
20412578
20358684
20358684

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Popular Name: isopropyl isopropyl

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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) 4.89 12.48 -15.79 0 6 0 69 453.51 8 ↓
Mid Mid (pH 6-8) 4.89 15.32 -57.92 1 6 1 70 454.518 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: isopropyl isopropyl

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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) 4.37 11.61 -19.03 0 8 0 87 495.572 10 ↓
Mid Mid (pH 6-8) 4.37 14.45 -59.84 1 8 1 89 496.58 10 ↓

Analogs

20591236
20591236
20446045
20446045

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Popular Name: isopropyl isopropyl

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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) 4.78 11.71 -16.25 0 7 0 78 465.546 9 ↓
Mid Mid (pH 6-8) 4.78 14.55 -55.4 1 7 1 79 466.554 9 ↓

Analogs

20412580
20412580
20403854
20403854

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Popular Name: isopropyl isopropyl

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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) 5.40 12.93 -15.15 0 6 0 69 469.965 8 ↓
Mid Mid (pH 6-8) 5.40 15.77 -56.64 1 6 1 70 470.973 8 ↓

Analogs

20412580
20412580
20609823
20609823

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Popular Name: isopropyl isopropyl

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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) 6.01 13.33 -15.81 0 6 0 69 504.41 8 ↓
Lo Low (pH 4.5-6) 6.01 16.18 -54.82 1 6 1 70 505.418 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: isopropyl isopropyl

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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) 5.36 12.82 -15.64 0 6 0 69 469.965 8 ↓
Lo Low (pH 4.5-6) 5.36 15.67 -50.74 1 6 1 70 470.973 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: isopropyl isopropyl

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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) 4.73 11.77 -16.29 0 7 0 78 465.546 9 ↓
Mid Mid (pH 6-8) 4.73 14.62 -49.82 1 7 1 79 466.554 9 ↓

Analogs

20412578
20412578
20591236
20591236

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Popular Name: propyl propyl

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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) 5.03 12.54 -15.75 0 6 0 69 453.51 9 ↓
Mid Mid (pH 6-8) 5.03 15.42 -58.08 1 6 1 70 454.518 9 ↓

Analogs

19890951
19890951
20591236
20591236

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Popular Name: propyl propyl

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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) 4.51 11.67 -18.97 0 8 0 87 495.572 11 ↓
Mid Mid (pH 6-8) 4.51 14.55 -59.99 1 8 1 89 496.58 11 ↓

Analogs

20591236
20591236

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Popular Name: propyl propyl

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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) 4.92 11.77 -16.14 0 7 0 78 465.546 10 ↓
Mid Mid (pH 6-8) 4.92 14.65 -55.55 1 7 1 79 466.554 10 ↓

Analogs

20412580
20412580
20403854
20403854

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Popular Name: propyl propyl

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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) 5.54 12.99 -15.08 0 6 0 69 469.965 9 ↓
Mid Mid (pH 6-8) 5.54 15.87 -56.78 1 6 1 70 470.973 9 ↓

Analogs

20412580
20412580
20609823
20609823

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Popular Name: propyl propyl

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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) 6.15 13.39 -15.68 0 6 0 69 504.41 9 ↓
Lo Low (pH 4.5-6) 6.15 16.28 -54.89 1 6 1 70 505.418 9 ↓

Analogs

20412580
20412580
20591236
20591236

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Popular Name: propyl propyl

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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) 5.50 12.88 -15.53 0 6 0 69 469.965 9 ↓
Lo Low (pH 4.5-6) 5.50 15.77 -50.87 1 6 1 70 470.973 9 ↓

Analogs

20412576
20412576

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Popular Name: propyl propyl

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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) 4.87 11.82 -16.1 0 7 0 78 465.546 10 ↓
Mid Mid (pH 6-8) 4.87 14.72 -50 1 7 1 79 466.554 10 ↓

Analogs

20412578
20412578
20358684
20358684

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Popular Name: 2-methoxyethyl 2-methoxyethyl

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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) 3.95 11 -17.04 0 7 0 78 469.509 10 ↓
Mid Mid (pH 6-8) 3.95 13.84 -59.6 1 7 1 79 470.517 10 ↓

Analogs

19890951
19890951
20591236
20591236

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Popular Name: 2-methoxyethyl 2-methoxyethyl

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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) 3.43 10.13 -20.29 0 9 0 97 511.571 12 ↓
Mid Mid (pH 6-8) 3.43 12.97 -61.47 1 9 1 98 512.579 12 ↓

Analogs

20591236
20591236
20446045
20446045

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Popular Name: 2-methoxyethyl 2-methoxyethyl

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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) 3.84 10.23 -17.47 0 8 0 87 481.545 11 ↓
Mid Mid (pH 6-8) 3.84 13.08 -57.07 1 8 1 89 482.553 11 ↓

Analogs

20412580
20412580
20403854
20403854

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Popular Name: 2-methoxyethyl 2-methoxyethyl

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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 11.45 -16.43 0 7 0 78 485.964 10 ↓
Mid Mid (pH 6-8) 4.46 14.3 -58.29 1 7 1 79 486.972 10 ↓

Analogs

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Popular Name: 2-methoxyethyl 2-methoxyethyl

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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) 5.07 11.85 -17.08 0 7 0 78 520.409 10 ↓
Lo Low (pH 4.5-6) 5.07 14.7 -56.53 1 7 1 79 521.417 10 ↓

Analogs

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Popular Name: 2-methoxyethyl 2-methoxyethyl

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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) 4.41 11.34 -16.92 0 7 0 78 485.964 10 ↓
Lo Low (pH 4.5-6) 4.41 14.19 -52.39 1 7 1 79 486.972 10 ↓

Analogs

20412576
20412576

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Popular Name: 2-methoxyethyl 2-methoxyethyl

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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) 3.79 10.29 -17.5 0 8 0 87 481.545 11 ↓
Mid Mid (pH 6-8) 3.79 13.14 -51.44 1 8 1 89 482.553 11 ↓

Analogs

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Popular Name: 3-acetyl-9-[2-(4-fluorophenyl)ethyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one 3-acetyl-9-[2-(4-fluorophenyl)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) 3.42 8.25 -11.57 0 5 0 60 367.376 4 ↓
Lo Low (pH 4.5-6) 3.42 11.15 -55.88 1 5 1 61 368.384 4 ↓

Analogs

20559437
20559437
20610280
20610280

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Popular Name: 3-acetyl-9-[2-(3,4-dimethoxyphenyl)ethyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one 3-acetyl-9-[2-(3,4-dimethoxyphen…

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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 7.38 -14.79 0 7 0 78 409.438 6 ↓
Mid Mid (pH 6-8) 2.90 10.23 -57.84 1 7 1 79 410.446 6 ↓

Analogs

20403868
20403868
20403862
20403862

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Popular Name: 3-acetyl-9-[2-(4-methoxyphenyl)ethyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one 3-acetyl-9-[2-(4-methoxyphenyl)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) 3.31 7.53 -11.8 0 6 0 69 379.412 5 ↓
Mid Mid (pH 6-8) 3.31 10.38 -53.3 1 6 1 70 380.42 5 ↓

Analogs

20610366
20610366
19882512
19882512

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Popular Name: 3-acetyl-9-[2-(4-chlorophenyl)ethyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one 3-acetyl-9-[2-(4-chlorophenyl)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) 3.94 8.7 -10.82 0 5 0 60 383.831 4 ↓
Lo Low (pH 4.5-6) 3.94 11.61 -54.52 1 5 1 61 384.839 4 ↓

Analogs

20610339
20610339
20610124
20610124

Draw Identity 99% 90% 80% 70%

Popular Name: 3-acetyl-9-[2-(2,4-dichlorophenyl)ethyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one 3-acetyl-9-[2-(2,4-dichloropheny…

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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) 4.54 9.15 -11.45 0 5 0 60 418.276 4 ↓
Lo Low (pH 4.5-6) 4.54 11.96 -52.79 1 5 1 61 419.284 4 ↓

Analogs

20610339
20610339
20610124
20610124

Draw Identity 99% 90% 80% 70%

Popular Name: 3-acetyl-9-[2-(2-chlorophenyl)ethyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one 3-acetyl-9-[2-(2-chlorophenyl)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) 3.89 8.64 -11.19 0 5 0 60 383.831 4 ↓
Lo Low (pH 4.5-6) 3.89 11.45 -48.69 1 5 1 61 384.839 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-acetyl-9-[2-(2-methoxyphenyl)ethyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one 3-acetyl-9-[2-(2-methoxyphenyl)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) 3.27 7.59 -11.7 0 6 0 69 379.412 5 ↓
Lo Low (pH 4.5-6) 3.27 10.4 -47.8 1 6 1 70 380.42 5 ↓

Parameters Provided:

ring.id = 71778
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 = 71778 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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