UCSF
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Analogs

12945641
12945641
12945645
12945645

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Popular Name: N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-4-methyl-benzamide N-(1,1-dioxothiolan-3-yl)-N-[(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) 3.19 -1.74 -14.52 0 4 0 54 371.502 5 ↓

Analogs

12945641
12945641
12945645
12945645

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-4-methyl-benzamide N-(1,1-dioxothiolan-3-yl)-N-[(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) 3.19 -2.16 -15.23 0 4 0 54 371.502 5 ↓

Analogs

39915050
39915050
39915051
39915051
39915060
39915060
39915061
39915061
39915064
39915064

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Popular Name: N-(1,1-dioxothiolan-3-yl)-2-ethoxy-N-[(4-ethylphenyl)methyl]benzamide N-(1,1-dioxothiolan-3-yl)-2-etho…

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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) 3.67 -1.83 -16.7 0 5 0 63 401.528 7 ↓

Analogs

39915050
39915050
39915051
39915051
39915060
39915060
39915061
39915061
39915064
39915064

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,1-dioxothiolan-3-yl)-2-ethoxy-N-[(4-ethylphenyl)methyl]benzamide N-(1,1-dioxothiolan-3-yl)-2-etho…

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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) 3.67 -2.22 -18.55 0 5 0 63 401.528 7 ↓

Analogs

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Popular Name: 3-butoxy-N-[[4-(diethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide 3-butoxy-N-[[4-(diethylamino)phe…

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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 10.78 -64.66 1 6 0 68 473.659 11 ↓
Mid Mid (pH 6-8) 4.15 10.8 -15.68 0 6 0 67 472.651 11 ↓

Analogs

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Popular Name: 3-butoxy-N-[[4-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide 3-butoxy-N-[[4-(diethylamino)phe…

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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 11.1 -82.38 1 6 0 68 473.659 11 ↓
Mid Mid (pH 6-8) 4.15 11.01 -16.58 0 6 0 67 472.651 11 ↓

Analogs

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Popular Name: [2-[[4-(diethylamino)phenyl]methyl-[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]phenyl] [2-[[4-(diethylamino)phenyl]meth…

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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) 2.73 10.89 -71.61 1 7 0 85 459.588 9 ↓
Mid Mid (pH 6-8) 2.73 10.88 -18.82 0 7 0 84 458.58 9 ↓

Analogs

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Popular Name: [2-[[4-(diethylamino)phenyl]methyl-[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]phenyl] [2-[[4-(diethylamino)phenyl]meth…

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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) 2.73 11.21 -75.97 1 7 0 85 459.588 9 ↓
Mid Mid (pH 6-8) 3.43 9.12 -6.93 1 8 0 121 349.368 5 ↓
Mid Mid (pH 6-8) 2.73 11.14 -23.17 0 7 0 84 458.58 9 ↓

Analogs

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Popular Name: N-[[4-(diethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3-nitro-benzamide N-[[4-(diethylamino)phenyl]methy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.61 9.61 -97.77 1 8 0 105 446.549 8 ↓
Mid Mid (pH 6-8) 2.61 9.71 -17.85 0 8 0 104 445.541 8 ↓

Analogs

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Popular Name: N-[[4-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-nitro-benzamide N-[[4-(diethylamino)phenyl]methy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.61 9.96 -98.48 1 8 0 105 446.549 8 ↓
Mid Mid (pH 6-8) 2.61 9.93 -21.55 0 8 0 104 445.541 8 ↓

Analogs

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Popular Name: 2-chloro-N-[[4-(diethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-5-nitro-benzamide 2-chloro-N-[[4-(diethylamino)phe…

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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) 3.24 10.28 -72.45 1 8 0 105 480.994 8 ↓
Mid Mid (pH 6-8) 3.24 10.18 -15.68 0 8 0 104 479.986 8 ↓

Analogs

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Popular Name: 2-chloro-N-[[4-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-nitro-benzamide 2-chloro-N-[[4-(diethylamino)phe…

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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) 3.24 10.29 -72.23 1 8 0 105 480.994 8 ↓
Mid Mid (pH 6-8) 3.24 10.17 -18.75 0 8 0 104 479.986 8 ↓

Analogs

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Popular Name: 2-butoxy-N-[[4-(diethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide 2-butoxy-N-[[4-(diethylamino)phe…

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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) 4.67 11.91 -67.2 1 6 0 68 473.659 11 ↓
Mid Mid (pH 6-8) 4.67 11.86 -16.84 0 6 0 67 472.651 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-butoxy-N-[[4-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide 2-butoxy-N-[[4-(diethylamino)phe…

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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) 4.67 10.88 -87.89 1 6 0 68 473.659 11 ↓
Mid Mid (pH 6-8) 4.67 11.03 -18.51 0 6 0 67 472.651 11 ↓

Parameters Provided:

ring.id = 1773
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 = 1773 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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