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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S,6R,8S)-2,4,6,8-tetraphenyl-3,7-diazabicyclo[3.3.1]nonan-9-one (2R,4S,6R,8S)-2,4,6,8-tetrapheny…

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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) 6.29 8.63 -49.61 4 4 1 61 460.601 4 ↓
Mid Mid (pH 6-8) 6.29 7.66 -5.52 3 4 0 57 459.593 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R,6R,8S)-2,4,6,8-tetraphenyl-3,7-diazabicyclo[3.3.1]nonan-9-one (2R,4R,6R,8S)-2,4,6,8-tetrapheny…

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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) 6.29 12.14 -26.7 4 4 0 61 460.601 4 ↓
Mid Mid (pH 6-8) 6.29 12.07 -33.27 4 4 1 61 460.601 4 ↓
Mid Mid (pH 6-8) 6.29 11.27 -5.05 3 4 0 57 459.593 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R,6S,8S)-2,4,6,8-tetraphenyl-3,7-diazabicyclo[3.3.1]nonan-9-one (2S,4R,6S,8S)-2,4,6,8-tetrapheny…

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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) 6.29 12.06 -34.55 4 4 1 61 460.601 4 ↓
Mid Mid (pH 6-8) 6.29 11.3 -5.85 3 4 0 57 459.593 4 ↓
Mid Mid (pH 6-8) 6.29 12.21 -22.76 4 4 0 61 460.601 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R,6S,8S)-2,4,6,8-tetraphenyl-3,7-diazabicyclo[3.3.1]nonan-9-one (2R,4R,6S,8S)-2,4,6,8-tetrapheny…

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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) 6.29 11.71 -31.95 4 4 0 61 460.601 4 ↓
Mid Mid (pH 6-8) 6.29 10.75 -5.82 3 4 0 57 459.593 4 ↓
Mid Mid (pH 6-8) 6.29 11.54 -39.87 4 4 1 61 460.601 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R,6S,8R)-2,4,6,8-tetrakis(2-chlorophenyl)-N-methoxy-3,7-diazabicyclo[3.3.1]nonan-9-imine (2S,4R,6S,8R)-2,4,6,8-tetrakis(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) 8.74 15.81 -5.02 2 4 0 46 611.4 5 ↓
Lo Low (pH 4.5-6) 8.74 15.98 -13.92 3 4 0 50 612.408 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S,6R,8S)-2,4,6,8-tetrakis(2-chlorophenyl)-N-methoxy-3,7-diazabicyclo[3.3.1]nonan-9-imine (2S,4S,6R,8S)-2,4,6,8-tetrakis(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) 8.74 13.92 -4.86 2 4 0 46 611.4 5 ↓
Lo Low (pH 4.5-6) 8.74 14.78 -27.52 3 4 1 50 612.408 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R,6R,8R)-2,4,6,8-tetrakis(2-chlorophenyl)-N-methoxy-3,7-diazabicyclo[3.3.1]nonan-9-imine (2S,4R,6R,8R)-2,4,6,8-tetrakis(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) 8.74 14.98 -10.48 2 4 0 46 611.4 5 ↓
Lo Low (pH 4.5-6) 8.74 15.85 -36.59 3 4 1 50 612.408 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R,6R,8S)-2,4,6,8-tetrakis(2-chlorophenyl)-N-methoxy-3,7-diazabicyclo[3.3.1]nonan-9-imine (2S,4R,6R,8S)-2,4,6,8-tetrakis(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) 8.74 14.4 -5.48 2 4 0 46 611.4 5 ↓
Lo Low (pH 4.5-6) 8.74 15.08 -30.23 3 4 1 50 612.408 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S,6R,8S)-2,4,6,8-tetrakis(4-ethylphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one (2R,4S,6R,8S)-2,4,6,8-tetrakis(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) 9.08 15.91 -32.82 4 4 1 61 572.817 8 ↓
Mid Mid (pH 6-8) 9.08 15.01 -5.05 3 4 0 57 571.809 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R,6R,8S)-2,4,6,8-tetrakis(4-ethylphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one (2R,4R,6R,8S)-2,4,6,8-tetrakis(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) 9.08 17.29 -33.24 4 4 1 61 572.817 8 ↓
Mid Mid (pH 6-8) 9.08 16.45 -4.69 3 4 0 57 571.809 8 ↓
Mid Mid (pH 6-8) 9.08 17.9 -22.54 4 4 0 61 572.817 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R,6S,8S)-2,4,6,8-tetrakis(4-ethylphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one (2S,4R,6S,8S)-2,4,6,8-tetrakis(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) 9.08 17.29 -30.35 4 4 0 61 572.817 8 ↓
Mid Mid (pH 6-8) 9.08 14.66 -4.7 3 4 0 57 571.809 8 ↓
Mid Mid (pH 6-8) 9.08 15.62 -42 4 4 1 61 572.817 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R,6S,8S)-2,4,6,8-tetrakis(4-ethylphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one (2R,4R,6S,8S)-2,4,6,8-tetrakis(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) 9.08 16.77 -39.69 4 4 1 61 572.817 8 ↓
Mid Mid (pH 6-8) 9.08 17.48 -27.16 4 4 0 61 572.817 8 ↓
Mid Mid (pH 6-8) 9.08 15.94 -5.39 3 4 0 57 571.809 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R,6S,8R)-2,4,6,8-tetrakis(3-fluorophenyl)-N-methoxy-3,7-diazabicyclo[3.3.1]nonan-9-imine (2S,4R,6S,8R)-2,4,6,8-tetrakis(3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.13 12.82 -12.87 2 4 0 46 545.58 5 ↓
Lo Low (pH 4.5-6) 7.13 13.89 -44.61 3 4 1 50 546.588 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S,6R,8S)-2,4,6,8-tetrakis(3-fluorophenyl)-N-methoxy-3,7-diazabicyclo[3.3.1]nonan-9-imine (2S,4S,6R,8S)-2,4,6,8-tetrakis(3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.13 12.45 -15.29 2 4 0 46 545.58 5 ↓
Lo Low (pH 4.5-6) 7.13 13.18 -65.78 3 4 1 50 546.588 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R,6R,8R)-2,4,6,8-tetrakis(3-fluorophenyl)-N-methoxy-3,7-diazabicyclo[3.3.1]nonan-9-imine (2S,4R,6R,8R)-2,4,6,8-tetrakis(3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.13 13.84 -17.24 2 4 0 46 545.58 5 ↓
Lo Low (pH 4.5-6) 7.13 14.64 -49.91 3 4 1 50 546.588 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R,6R,8S)-2,4,6,8-tetrakis(3-fluorophenyl)-N-methoxy-3,7-diazabicyclo[3.3.1]nonan-9-imine (2S,4R,6R,8S)-2,4,6,8-tetrakis(3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.13 13.24 -13.76 2 4 0 46 545.58 5 ↓
Lo Low (pH 4.5-6) 7.13 13.78 -57.73 3 4 1 50 546.588 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S,6R,8S)-N-methoxy-2,4,6,8-tetrakis(4-methoxyphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-imine (2R,4S,6R,8S)-N-methoxy-2,4,6,8-…

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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) 6.80 11.77 -7.42 2 8 0 83 593.724 9 ↓
Mid Mid (pH 6-8) 6.80 12.38 -40.19 3 8 1 87 594.732 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R,6R,8S)-N-methoxy-2,4,6,8-tetrakis(4-methoxyphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-imine (2R,4R,6R,8S)-N-methoxy-2,4,6,8-…

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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) 6.80 11.65 -9.02 2 8 0 83 593.724 9 ↓
Mid Mid (pH 6-8) 6.80 11.62 -32.69 3 8 0 87 594.732 9 ↓
Mid Mid (pH 6-8) 6.80 12.33 -41.84 3 8 1 87 594.732 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R,6S,8S)-N-methoxy-2,4,6,8-tetrakis(4-methoxyphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-imine (2S,4R,6S,8S)-N-methoxy-2,4,6,8-…

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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) 6.80 10.31 -9.57 2 8 0 83 593.724 9 ↓
Mid Mid (pH 6-8) 6.80 10.99 -42.23 3 8 0 87 594.732 9 ↓
Mid Mid (pH 6-8) 6.80 11.36 -51.42 3 8 1 87 594.732 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R,6S,8S)-N-methoxy-2,4,6,8-tetrakis(4-methoxyphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-imine (2R,4R,6S,8S)-N-methoxy-2,4,6,8-…

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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) 6.80 11.06 -13.54 2 8 0 83 593.724 9 ↓
Mid Mid (pH 6-8) 6.80 11.74 -54.62 3 8 1 87 594.732 9 ↓
Mid Mid (pH 6-8) 6.80 11.65 -40.63 3 8 0 87 594.732 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R,6S,8R)-N-methoxy-2,4,6,8-tetraphenyl-3,7-diazabicyclo[3.3.1]nonan-9-imine (2S,4R,6S,8R)-N-methoxy-2,4,6,8-…

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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) 6.57 12.37 -10.32 2 4 0 46 473.62 5 ↓
Mid Mid (pH 6-8) 6.57 13.27 -46.02 3 4 0 50 474.628 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S,6R,8S)-N-methoxy-2,4,6,8-tetraphenyl-3,7-diazabicyclo[3.3.1]nonan-9-imine (2S,4S,6R,8S)-N-methoxy-2,4,6,8-…

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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) 6.57 12.25 -6.99 2 4 0 46 473.62 5 ↓
Mid Mid (pH 6-8) 6.57 13 -44.83 3 4 1 50 474.628 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R,6R,8R)-N-methoxy-2,4,6,8-tetraphenyl-3,7-diazabicyclo[3.3.1]nonan-9-imine (2S,4R,6R,8R)-N-methoxy-2,4,6,8-…

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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) 6.57 13.62 -6.25 2 4 0 46 473.62 5 ↓
Mid Mid (pH 6-8) 6.57 14.4 -36.84 3 4 1 50 474.628 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R,6R,8S)-N-methoxy-2,4,6,8-tetraphenyl-3,7-diazabicyclo[3.3.1]nonan-9-imine (2S,4R,6R,8S)-N-methoxy-2,4,6,8-…

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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) 6.57 13.04 -6.17 2 4 0 46 473.62 5 ↓
Mid Mid (pH 6-8) 6.57 13.57 -39.18 3 4 1 50 474.628 5 ↓

Parameters Provided:

ring.id = 365968
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 = 365968 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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