UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

11616995
11616995

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Popular Name: LY-108380 LY-108380

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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) 0.88 0.05 -40.42 1 4 1 35 223.296 3 ↓

Analogs

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Popular Name: 2-(1,3-dioxan-2-yl)ethylBLAH 2-(1,3-dioxan-2-yl)ethylBLAH

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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 9.12 -15.14 0 5 0 49 333.391 3 ↓

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) 1.05 5.81 -35.08 1 5 1 49 244.311 5 ↓
Mid Mid (pH 6-8) 1.05 3.95 -9.39 0 5 0 48 243.303 5 ↓

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) 1.05 5.84 -36.77 1 5 1 49 244.311 5 ↓
Mid Mid (pH 6-8) 1.05 3.93 -10.38 0 5 0 48 243.303 5 ↓

Analogs

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Popular Name: BRD-A51929314-001-01-4 BRD-A51929314-001-01-4

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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) 4.25 8.71 -51.08 1 5 -1 79 373.347 8 ↓
Lo Low (pH 4.5-6) 4.25 6.73 -12.55 2 5 0 76 374.355 8 ↓

Analogs

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Popular Name: BRD-A51929314-001-01-4 BRD-A51929314-001-01-4

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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) 4.25 8.34 -51.25 1 5 -1 79 373.347 8 ↓
Lo Low (pH 4.5-6) 4.25 6.36 -12.02 2 5 0 76 374.355 8 ↓

Analogs

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Popular Name: BRD-A51929314-001-01-4 BRD-A51929314-001-01-4

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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) 4.25 7.62 -50.17 1 5 -1 79 373.347 8 ↓
Lo Low (pH 4.5-6) 4.25 5.64 -11.97 2 5 0 76 374.355 8 ↓

Analogs

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Popular Name: BRD-A89208012-001-01-4 BRD-A89208012-001-01-4

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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) 5.05 10.67 -50.03 1 5 -1 79 401.866 7 ↓

Analogs

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Popular Name: BRD-A89208012-001-01-4 BRD-A89208012-001-01-4

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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) 5.05 9.94 -50.78 1 5 -1 79 401.866 7 ↓

Analogs

38287828
38287828
44608187
44608187
22046242
22046242
22046246
22046246
22046251
22046251

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Popular Name: [(2S,4aR,6R,7S,8R,8aS)-7-acetamido-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxi [(2S,4aR,6R,7S,8R,8aS)-7-acetami…

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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) 1.79 6.02 -14.62 2 8 0 103 413.426 5 ↓

Analogs

38287828
38287828
44608187
44608187
22046242
22046242
22046246
22046246
22046251
22046251

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,4aS,6R,7S,8R,8aS)-7-acetamido-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxi [(2S,4aS,6R,7S,8R,8aS)-7-acetami…

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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) 1.79 6.06 -16.12 2 8 0 103 413.426 5 ↓

Analogs

38287828
38287828
44608187
44608187
22046242
22046242
22046246
22046246
22046251
22046251

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,4aR,6R,7S,8R,8aS)-7-acetamido-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxi [(2R,4aR,6R,7S,8R,8aS)-7-acetami…

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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) 1.79 6.44 -15.93 2 8 0 103 413.426 5 ↓

Analogs

38287828
38287828
44608187
44608187
22046242
22046242
22046246
22046246
22046251
22046251

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,4aS,6R,7S,8R,8aS)-7-acetamido-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxi [(2R,4aS,6R,7S,8R,8aS)-7-acetami…

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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) 1.79 6.47 -14.62 2 8 0 103 413.426 5 ↓

Analogs

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Popular Name: N-[(2S,4aR,6Z,7S,8S,8aS)-8-hydroxy-6-hydroxyimino-2-phenyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3 N-[(2S,4aR,6Z,7S,8S,8aS)-8-hydro…

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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) -0.37 -3.46 -13.45 3 8 0 110 322.317 2 ↓

Analogs

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Popular Name: 4-O-Acetyl-2,5-anhydro-1,3-O-isopropylidene-6-[bis(2-cyanoethyl)phosphoryl]-D-glucitol 4-O-Acetyl-2,5-anhydro-1,3-O-iso…

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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) -1.03 7.12 -22.44 0 11 0 146 432.366 11 ↓

Analogs

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Popular Name: 4-O-Acetyl-2,5-anhydro-1,3-O-isopropylidene-6-[bis(2-cyanoethyl)phosphoryl]-D-glucitol 4-O-Acetyl-2,5-anhydro-1,3-O-iso…

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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) -1.03 6.9 -22.93 0 11 0 146 432.366 11 ↓

Analogs

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Popular Name: 4-O-Acetyl-2,5-anhydro-1,3-O-isopropylidene-6-[bis(2-cyanoethyl)phosphoryl]-D-glucitol 4-O-Acetyl-2,5-anhydro-1,3-O-iso…

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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) -1.03 7.21 -23.05 0 11 0 146 432.366 11 ↓

Analogs

22047089
22047089
22047093
22047093
22047098
22047098
22047103
22047103

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Popular Name: 4-O-Acetyl-2,5-anhydro-1,3-O-isopropylidene-6-[bis(2-cyanoethyl)phosphoryl]-D-glucitol 4-O-Acetyl-2,5-anhydro-1,3-O-iso…

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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) -1.03 6.92 -22.74 0 11 0 146 432.366 11 ↓

Analogs

44127324
44127324

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Popular Name: N-Acetyl-4,6-(p-methoxybenzylidene)-2-deoxy-1-O-methyl-¦Á-D-galactosamine N-Acetyl-4,6-(p-methoxybenzylide…

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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) 0.04 0.75 -16.53 2 8 0 95 353.371 4 ↓

Analogs

22047168
22047168
22047173
22047173
22047178
22047178
22047183
22047183

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Popular Name: N-Acetyl-4,6-(p-methoxybenzylidene)-2-deoxy-1-O-methyl-¦Á-D-galactosamine N-Acetyl-4,6-(p-methoxybenzylide…

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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) 0.04 1.48 -8.63 2 8 0 95 353.371 4 ↓

Analogs

22047882
22047882
22047888
22047888
22047892
22047892
22047896
22047896

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Popular Name: N-[(2S,4aR,6S,7S,8R,8aS)-6-allyloxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]diox N-[(2S,4aR,6S,7S,8R,8aS)-6-allyl…

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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) 0.62 1.91 -8.43 2 7 0 86 349.383 5 ↓

Analogs

22047882
22047882
22047888
22047888
22047892
22047892
22047896
22047896

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S,4aR,6R,7S,8R,8aS)-6-allyloxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]diox N-[(2S,4aR,6R,7S,8R,8aS)-6-allyl…

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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) 0.62 2.69 -9.57 2 7 0 86 349.383 5 ↓

Analogs

22047882
22047882
22047888
22047888
22047892
22047892
22047896
22047896

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S,4aS,6R,7S,8R,8aS)-6-allyloxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]diox N-[(2S,4aS,6R,7S,8R,8aS)-6-allyl…

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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) 0.62 2.78 -11.16 2 7 0 86 349.383 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R,4aR,6R,7S,8R,8aS)-6-allyloxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]diox N-[(2R,4aR,6R,7S,8R,8aS)-6-allyl…

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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) 0.62 3.11 -10.6 2 7 0 86 349.383 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R,4aS,6R,7S,8R,8aS)-6-allyloxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]diox N-[(2R,4aS,6R,7S,8R,8aS)-6-allyl…

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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) 0.62 3.72 -13.25 2 7 0 86 349.383 5 ↓

Analogs

38599919
38599919
38599922
38599922
38599925
38599925
38599927
38599927
44699094
44699094

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Popular Name: N-[(2S,4aR,6S,7R,8S,8aR)-8-allyloxy-6-benzyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]di N-[(2S,4aR,6S,7R,8S,8aR)-8-allyl…

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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) 2.84 9.67 -12.29 1 7 0 75 439.508 8 ↓

Analogs

38599919
38599919
38599922
38599922
38599925
38599925
38599927
38599927
44699094
44699094

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S,4aR,6S,7S,8S,8aR)-8-allyloxy-6-benzyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]di N-[(2S,4aR,6S,7S,8S,8aR)-8-allyl…

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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) 2.84 10.16 -9.21 1 7 0 75 439.508 8 ↓

Analogs

38599919
38599919
38599922
38599922
38599925
38599925
38599927
38599927
44699094
44699094

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S,4aR,6S,7R,8R,8aR)-8-allyloxy-6-benzyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]di N-[(2S,4aR,6S,7R,8R,8aR)-8-allyl…

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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) 2.84 9.5 -14.96 1 7 0 75 439.508 8 ↓

Analogs

38599919
38599919
38599922
38599922
38599925
38599925
38599927
38599927
44699094
44699094

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S,4aR,6S,7S,8R,8aR)-8-allyloxy-6-benzyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]di N-[(2S,4aR,6S,7S,8R,8aR)-8-allyl…

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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) 2.84 9.72 -10.47 1 7 0 75 439.508 8 ↓

Analogs

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Popular Name: (2R)-2-[[(2R,4aS,6R,7R,8R,8aR)-7-acetamido-6-benzyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d] (2R)-2-[[(2R,4aS,6R,7R,8R,8aR)-7…

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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) 1.80 9.51 -57.27 1 9 -1 115 470.498 8 ↓

Analogs

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Popular Name: (2R)-2-[[(2R,4aS,6R,7R,8S,8aR)-7-acetamido-6-benzyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d] (2R)-2-[[(2R,4aS,6R,7R,8S,8aR)-7…

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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) 1.80 8.86 -54.33 1 9 -1 115 470.498 8 ↓

Analogs

38600417
38600417
38600420
38600420
38600423
38600423
38600426
38600426
44699125
44699125

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Popular Name: BenzylN-Acetyl-4,6-O-benzylidene-¦Á-D-muramicAcidMethylEster BenzylN-Acetyl-4,6-O-benzylidene…

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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) 2.42 9.7 -12.44 1 9 0 102 485.533 9 ↓

Analogs

38600417
38600417
38600420
38600420
38600423
38600423
38600426
38600426
44699125
44699125

Draw Identity 99% 90% 80% 70%

Popular Name: BenzylN-Acetyl-4,6-O-benzylidene-¦Á-D-muramicAcidMethylEster BenzylN-Acetyl-4,6-O-benzylidene…

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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) 2.42 9.09 -14.06 1 9 0 102 485.533 9 ↓

Analogs

38600417
38600417
38600420
38600420
38600423
38600423
38600426
38600426
44699125
44699125

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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) 2.42 9.58 -14.29 1 9 0 102 485.533 9 ↓

Analogs

38600417
38600417
38600420
38600420
38600423
38600423
38600426
38600426
44699125
44699125

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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) 2.42 8.94 -11.25 1 9 0 102 485.533 9 ↓

Analogs

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Popular Name: (2S,4aR,6S,7R,8R,8aR)-6,7-dibenzyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (2S,4aR,6S,7R,8R,8aR)-6,7-dibenz…

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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) 4.22 11.18 -7.7 1 6 0 66 448.515 7 ↓

Analogs

22050264
22050264
22050268
22050268
22050273
22050273
22050278
22050278

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Popular Name: (2S,4aR,6S,7S,8R,8aR)-6,7-dibenzyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (2S,4aR,6S,7S,8R,8aR)-6,7-dibenz…

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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) 4.22 11.29 -8.86 1 6 0 66 448.515 7 ↓

Analogs

22050264
22050264
22050268
22050268
22050273
22050273
22050278
22050278

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4aR,6S,7R,8S,8aR)-6,7-dibenzyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (2S,4aR,6S,7R,8S,8aR)-6,7-dibenz…

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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) 4.22 10.63 -9.21 1 6 0 66 448.515 7 ↓

Analogs

38599844
38599844
38599849
38599849
38599853
38599853
38599856
38599856
22050264
22050264

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4aR,6S,7S,8S,8aR)-6,7-dibenzyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (2S,4aR,6S,7S,8S,8aR)-6,7-dibenz…

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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) 4.22 11.04 -10.21 1 6 0 66 448.515 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4aS,6R,7S,8R,8aS)-6,8-dibenzyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol (2R,4aS,6R,7S,8R,8aS)-6,8-dibenz…

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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 10.58 -8.85 1 6 0 66 448.515 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4aS,6R,7S,8S,8aS)-6,8-dibenzyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol (2R,4aS,6R,7S,8S,8aS)-6,8-dibenz…

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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 9.81 -9.19 1 6 0 66 448.515 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4aS,6R,7R,8R,8aS)-6,8-dibenzyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol (2R,4aS,6R,7R,8R,8aS)-6,8-dibenz…

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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 9.96 -8.63 1 6 0 66 448.515 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4aS,6R,7R,8S,8aS)-6,8-dibenzyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol (2R,4aS,6R,7R,8S,8aS)-6,8-dibenz…

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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 9.78 -9.64 1 6 0 66 448.515 7 ↓

Analogs

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Popular Name: (2S,4aR,6R,7S,8S,8aR)-6-benzyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (2S,4aR,6R,7S,8S,8aR)-6-benzylox…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.01 4.48 -10 2 6 0 77 358.39 4 ↓

Analogs

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Popular Name: (2S,4aS,6R,7S,8R,8aS)-6-benzyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (2S,4aS,6R,7S,8R,8aS)-6-benzylox…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.01 3.95 -10.09 2 6 0 77 358.39 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4aR,6R,7S,8R,8aS)-6-benzyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (2S,4aR,6R,7S,8R,8aS)-6-benzylox…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.01 3.88 -9.08 2 6 0 77 358.39 4 ↓

Analogs

44699143
44699143
44699144
44699144
22050442
22050442
22050447
22050447

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Popular Name: 2-[(2S,4aR,6R,7S,8R,8aS)-6-benzyloxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dio 2-[(2S,4aR,6R,7S,8R,8aS)-6-benzy…

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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) 3.64 11.69 -12.62 1 8 0 96 487.508 5 ↓

Analogs

44699143
44699143
44699144
44699144
22050442
22050442
22050447
22050447

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R,4aR,6R,7S,8R,8aS)-6-benzyloxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dio 2-[(2R,4aR,6R,7S,8R,8aS)-6-benzy…

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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) 3.64 12.1 -13.02 1 8 0 96 487.508 5 ↓

Analogs

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Popular Name: benzyl(diphenyl)BLAH benzyl(diphenyl)BLAH

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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) 4.35 12.26 -40.13 1 5 1 41 430.524 4 ↓

Analogs

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Popular Name: benzyl(diphenyl)BLAH benzyl(diphenyl)BLAH

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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) 4.35 10.26 -38.14 1 5 1 41 430.524 4 ↓

Parameters Provided:

ring.id = 190
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 = 190 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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