UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35893381
35893381

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Popular Name: (4aS,5R)-N-(3-methoxypropyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide (4aS,5R)-N-(3-methoxypropyl)-1,2…

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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) 1.60 4.5 -10.18 1 5 0 51 304.39 5 ↓

Analogs

35893379
35893379

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Popular Name: (4aS,5S)-N-(3-methoxypropyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide (4aS,5S)-N-(3-methoxypropyl)-1,2…

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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) 1.60 4.31 -12.16 1 5 0 51 304.39 5 ↓

Analogs

35893385
35893385
35893387
35893387
35893389
35893389
35869665
35869665
35869666
35869666

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Popular Name: (4aS,5S)-N-(3-morpholinopropyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide (4aS,5S)-N-(3-morpholinopropyl)-…

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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 3.71 -13.5 1 6 0 54 359.47 5 ↓
Mid Mid (pH 6-8) 1.49 5.98 -50.08 2 6 1 55 360.478 5 ↓

Analogs

35893387
35893387
35893389
35893389
35869665
35869665
35869666
35869666
35869667
35869667

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Popular Name: (4aS,5R)-N-(3-morpholinopropyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide (4aS,5R)-N-(3-morpholinopropyl)-…

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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 3.93 -11.29 1 6 0 54 359.47 5 ↓
Mid Mid (pH 6-8) 1.49 6.2 -47.36 2 6 1 55 360.478 5 ↓

Analogs

35893389
35893389
35869665
35869665
35869666
35869666
35869667
35869667
35869668
35869668

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5S)-N-(3-morpholinopropyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide (4aR,5S)-N-(3-morpholinopropyl)-…

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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 3.93 -11.31 1 6 0 54 359.47 5 ↓
Mid Mid (pH 6-8) 1.49 6.2 -47.48 2 6 1 55 360.478 5 ↓

Analogs

35869665
35869665
35869666
35869666
35869667
35869667
35869668
35869668
35869673
35869673

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5R)-N-(3-morpholinopropyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide (4aR,5R)-N-(3-morpholinopropyl)-…

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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 3.72 -13.43 1 6 0 54 359.47 5 ↓
Mid Mid (pH 6-8) 1.49 5.99 -50.03 2 6 1 55 360.478 5 ↓

Analogs

35893393
35893393
35893394
35893394
35893396
35893396

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Popular Name: (4aS,5S)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5 (4aS,5S)-N-[[(2S)-tetrahydrofura…

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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) 1.72 4.75 -11.61 1 5 0 51 316.401 3 ↓

Analogs

35893394
35893394
35893396
35893396
35893391
35893391

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Popular Name: (4aS,5R)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5 (4aS,5R)-N-[[(2S)-tetrahydrofura…

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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) 1.72 4.98 -9.82 1 5 0 51 316.401 3 ↓

Analogs

35893396
35893396
35893391
35893391
35893393
35893393

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Popular Name: (4aR,5S)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5 (4aR,5S)-N-[[(2S)-tetrahydrofura…

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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) 1.72 4.98 -9.48 1 5 0 51 316.401 3 ↓

Analogs

35893391
35893391
35893393
35893393
35893394
35893394

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5R)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5 (4aR,5R)-N-[[(2S)-tetrahydrofura…

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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) 1.72 4.76 -11.78 1 5 0 51 316.401 3 ↓

Analogs

35893400
35893400

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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) 2.60 9.25 -13.15 0 6 0 59 372.465 4 ↓

Analogs

35893398
35893398

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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) 2.60 8.85 -16.72 0 6 0 59 372.465 4 ↓

Analogs

35893404
35893404
35893407
35893407
35893409
35893409

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Popular Name: [(4aS,5S)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-5-yl]-[4-[3-(trifluoromethyl)phenyl]pip [(4aS,5S)-1,2,4,4a,5,6-hexahydro…

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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 10.39 -14.08 0 5 0 36 445.485 3 ↓

Analogs

35893407
35893407
35893409
35893409
35893402
35893402

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aS,5R)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-5-yl]-[4-[3-(trifluoromethyl)phenyl]pip [(4aS,5R)-1,2,4,4a,5,6-hexahydro…

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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 10.72 -13.52 0 5 0 36 445.485 3 ↓

Analogs

35893409
35893409
35893402
35893402
35893404
35893404

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Popular Name: [(4aR,5S)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-5-yl]-[4-[3-(trifluoromethyl)phenyl]pip [(4aR,5S)-1,2,4,4a,5,6-hexahydro…

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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 10.79 -13.43 0 5 0 36 445.485 3 ↓

Analogs

35893402
35893402
35893404
35893404
35893407
35893407

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aR,5R)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-5-yl]-[4-[3-(trifluoromethyl)phenyl]pip [(4aR,5R)-1,2,4,4a,5,6-hexahydro…

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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 10.43 -15.31 0 5 0 36 445.485 3 ↓

Analogs

35893413
35893413

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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) 1.93 7.35 -13.02 0 7 0 62 373.453 3 ↓

Analogs

35893411
35893411

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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) 1.93 7.01 -14.63 0 7 0 62 373.453 3 ↓

Analogs

35894307
35894307
35894309
35894309
35894311
35894311
35870151
35870151
35870152
35870152

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Popular Name: (4aS,5S)-N-(2-morpholinoethyl)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxa (4aS,5S)-N-(2-morpholinoethyl)-8…

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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) 1.15 3.64 -16.97 1 9 0 100 390.44 5 ↓
Mid Mid (pH 6-8) 1.15 5.91 -53.12 2 9 1 101 391.448 5 ↓

Analogs

35894309
35894309
35894311
35894311
35870151
35870151
35870152
35870152
35894305
35894305

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Popular Name: (4aS,5R)-N-(2-morpholinoethyl)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxa (4aS,5R)-N-(2-morpholinoethyl)-8…

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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) 1.15 3.85 -14.98 1 9 0 100 390.44 5 ↓
Mid Mid (pH 6-8) 1.15 6.12 -50.97 2 9 1 101 391.448 5 ↓

Analogs

35894311
35894311
35870151
35870151
35870152
35870152
35870802
35870802
35870804
35870804

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Popular Name: (4aR,5S)-N-(2-morpholinoethyl)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxa (4aR,5S)-N-(2-morpholinoethyl)-8…

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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) 1.15 3.85 -14.95 1 9 0 100 390.44 5 ↓
Mid Mid (pH 6-8) 1.15 6.12 -50.75 2 9 1 101 391.448 5 ↓

Analogs

35870151
35870151
35870152
35870152
35870802
35870802
35870804
35870804
35894305
35894305

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5R)-N-(2-morpholinoethyl)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxa (4aR,5R)-N-(2-morpholinoethyl)-8…

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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) 1.15 3.63 -17.07 1 9 0 100 390.44 5 ↓
Mid Mid (pH 6-8) 1.15 5.9 -53.35 2 9 1 101 391.448 5 ↓

Analogs

35894315
35894315
35870813
35870813
35870815
35870815

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Popular Name: (4aS,5R)-N-isopentyl-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide (4aS,5R)-N-isopentyl-8-nitro-1,2…

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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) 2.93 7.43 -12.96 1 7 0 87 347.415 5 ↓

Analogs

35870813
35870813
35870815
35870815
35894313
35894313

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-N-isopentyl-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide (4aS,5S)-N-isopentyl-8-nitro-1,2…

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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) 2.93 7.22 -14.9 1 7 0 87 347.415 5 ↓

Analogs

35894318
35894318

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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) 2.53 9.96 -18.53 0 9 0 105 417.462 5 ↓

Analogs

35894317
35894317

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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) 2.53 9.55 -20.16 0 9 0 105 417.462 5 ↓

Analogs

35894322
35894322

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Popular Name: [(4aS,5R)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-5-yl]-(3,4-dihydro-1H-isoquinol [(4aS,5R)-8-nitro-1,2,4,4a,5,6-h…

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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 10.33 -13.65 0 7 0 79 393.443 2 ↓

Analogs

35894320
35894320

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Popular Name: [(4aS,5S)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-5-yl]-(3,4-dihydro-1H-isoquinol [(4aS,5S)-8-nitro-1,2,4,4a,5,6-h…

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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 10.16 -17.52 0 7 0 79 393.443 2 ↓

Analogs

35894326
35894326

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Popular Name: (4aS,5R)-N-cyclohexyl-N-methyl-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxa (4aS,5R)-N-cyclohexyl-N-methyl-8…

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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 9.64 -12.49 0 7 0 79 373.453 3 ↓

Analogs

35894324
35894324

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Popular Name: (4aS,5S)-N-cyclohexyl-N-methyl-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxa (4aS,5S)-N-cyclohexyl-N-methyl-8…

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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 9.36 -15.92 0 7 0 79 373.453 3 ↓

Analogs

35894330
35894330

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Popular Name: [(4aS,5R)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-5-yl]-[4-[3-(trifluoromethyl)ph [(4aS,5R)-8-nitro-1,2,4,4a,5,6-h…

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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 11.36 -15.59 0 8 0 82 490.482 4 ↓

Analogs

35894328
35894328

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Popular Name: [(4aS,5S)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-5-yl]-[4-[3-(trifluoromethyl)ph [(4aS,5S)-8-nitro-1,2,4,4a,5,6-h…

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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 11.07 -17.37 0 8 0 82 490.482 4 ↓

Analogs

35894334
35894334

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aS,5R)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-5-yl]-[4-(3-chlorophenyl)pipera [(4aS,5R)-8-nitro-1,2,4,4a,5,6-h…

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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) 3.76 10.85 -16.37 0 8 0 82 456.93 3 ↓

Analogs

35894332
35894332

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aS,5S)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-5-yl]-[4-(3-chlorophenyl)pipera [(4aS,5S)-8-nitro-1,2,4,4a,5,6-h…

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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) 3.76 10.56 -18.38 0 8 0 82 456.93 3 ↓

Analogs

35894961
35894961
35894962
35894962
35894964
35894964
35871164
35871164
35871165
35871165

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-N-(2-morpholinoethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoli (4aS,5S)-N-(2-morpholinoethyl)-8…

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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 3.96 -13.66 1 6 0 54 413.44 5 ↓
Mid Mid (pH 6-8) 2.09 6.22 -49.23 2 6 1 55 414.448 5 ↓

Analogs

35894962
35894962
35894964
35894964
35871164
35871164
35871165
35871165
35871854
35871854

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R)-N-(2-morpholinoethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoli (4aS,5R)-N-(2-morpholinoethyl)-8…

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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 4.17 -11.48 1 6 0 54 413.44 5 ↓
Mid Mid (pH 6-8) 2.09 6.43 -46.93 2 6 1 55 414.448 5 ↓

Analogs

35894964
35894964
35871164
35871164
35871165
35871165
35871854
35871854
35871855
35871855

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5S)-N-(2-morpholinoethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoli (4aR,5S)-N-(2-morpholinoethyl)-8…

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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 4.17 -11.5 1 6 0 54 413.44 5 ↓
Mid Mid (pH 6-8) 2.09 6.43 -46.77 2 6 1 55 414.448 5 ↓

Analogs

35871164
35871164
35871165
35871165
35871854
35871854
35871855
35871855
35894959
35894959

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5R)-N-(2-morpholinoethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoli (4aR,5R)-N-(2-morpholinoethyl)-8…

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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 3.95 -13.58 1 6 0 54 413.44 5 ↓
Mid Mid (pH 6-8) 2.09 6.21 -49.35 2 6 1 55 414.448 5 ↓

Analogs

35894968
35894968
35871156
35871156
35871157
35871157
35871158
35871158
35871159
35871159

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R)-N-isopropyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carbo (4aS,5R)-N-isopropyl-8-(trifluor…

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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 6.49 -9.46 1 4 0 42 342.361 3 ↓

Analogs

35894966
35894966
35871156
35871156
35871157
35871157
35871158
35871158
35871159
35871159

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-N-isopropyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carbo (4aS,5S)-N-isopropyl-8-(trifluor…

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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 6.3 -11.78 1 4 0 42 342.361 3 ↓

Analogs

35894971
35894971
35894973
35894973
35894975
35894975
35871164
35871164
35871165
35871165

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-N-[2-(1-piperidyl)ethyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quin (4aS,5S)-N-[2-(1-piperidyl)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) 3.15 8.65 -46.45 2 5 1 46 412.476 5 ↓

Analogs

35894973
35894973
35894975
35894975
35894969
35894969
35871164
35871164
35871165
35871165

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R)-N-[2-(1-piperidyl)ethyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quin (4aS,5R)-N-[2-(1-piperidyl)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) 3.15 8.85 -43.99 2 5 1 46 412.476 5 ↓

Analogs

35894975
35894975
35894969
35894969
35894971
35894971
35871164
35871164
35871165
35871165

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5S)-N-[2-(1-piperidyl)ethyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quin (4aR,5S)-N-[2-(1-piperidyl)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) 3.15 8.85 -44.07 2 5 1 46 412.476 5 ↓

Analogs

35894969
35894969
35894971
35894971
35894973
35894973
35871164
35871164
35871165
35871165

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5R)-N-[2-(1-piperidyl)ethyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quin (4aR,5R)-N-[2-(1-piperidyl)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) 3.15 8.64 -46.57 2 5 1 46 412.476 5 ↓

Analogs

35894978
35894978
35894980
35894980
35894982
35894982
35871156
35871156
35871157
35871157

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aS,5S)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-5-yl]-pyrrolidin-1- [(4aS,5S)-8-(trifluoromethyl)-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) 2.86 7.61 -12.51 0 4 0 33 354.372 2 ↓

Analogs

35894980
35894980
35894982
35894982
35871156
35871156
35871157
35871157
35871158
35871158

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aS,5R)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-5-yl]-pyrrolidin-1- [(4aS,5R)-8-(trifluoromethyl)-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) 2.86 7.93 -10.61 0 4 0 33 354.372 2 ↓

Analogs

35894982
35894982
35871156
35871156
35871157
35871157
35871158
35871158
35871159
35871159

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aR,5S)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-5-yl]-pyrrolidin-1- [(4aR,5S)-8-(trifluoromethyl)-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) 2.86 7.95 -10.45 0 4 0 33 354.372 2 ↓

Analogs

35871156
35871156
35871157
35871157
35871158
35871158
35871159
35871159
35894976
35894976

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aR,5R)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-5-yl]-pyrrolidin-1- [(4aR,5R)-8-(trifluoromethyl)-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) 2.86 7.58 -12.53 0 4 0 33 354.372 2 ↓

Analogs

35894986
35894986

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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) 3.47 10.25 -14.98 0 6 0 59 440.462 5 ↓

Analogs

35894984
35894984

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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) 3.47 9.84 -16.78 0 6 0 59 440.462 5 ↓

Parameters Provided:

ring.id = 41314
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 = 41314 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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