UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35500585
35500585

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Popular Name: 6-[(R)-methylamino-(3-methyl-2-thienyl)methyl]-3H-1,3-benzoxazol-2-one 6-[(R)-methylamino-(3-methyl-2-t…

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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) 2.77 5.26 -50.53 3 4 1 63 275.353 3 ↓
Hi High (pH 8-9.5) 3.22 1.34 -45.99 1 4 -1 61 273.337 3 ↓
Mid Mid (pH 6-8) 3.22 2.63 -69.73 2 4 0 66 274.345 3 ↓

Analogs

35500584
35500584

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Popular Name: 6-[(S)-methylamino-(3-methyl-2-thienyl)methyl]-3H-1,3-benzoxazol-2-one 6-[(S)-methylamino-(3-methyl-2-t…

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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) 2.77 5.12 -50.28 3 4 1 63 275.353 3 ↓
Hi High (pH 8-9.5) 3.22 1.38 -47.14 1 4 -1 61 273.337 3 ↓
Mid Mid (pH 6-8) 3.22 2.5 -69.41 2 4 0 66 274.345 3 ↓

Analogs

35500587
35500587
43639871
43639871
43639872
43639872

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Popular Name: 6-[(R)-methylamino-(5-methyl-2-thienyl)methyl]-3H-1,3-benzoxazol-2-one 6-[(R)-methylamino-(5-methyl-2-t…

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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 5.53 -50.9 3 4 1 63 275.353 3 ↓
Hi High (pH 8-9.5) 3.07 1.62 -46.2 1 4 -1 61 273.337 3 ↓
Mid Mid (pH 6-8) 3.07 2.9 -70.25 2 4 0 66 274.345 3 ↓

Analogs

43639871
43639871
43639872
43639872
35500586
35500586

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Popular Name: 6-[(S)-methylamino-(5-methyl-2-thienyl)methyl]-3H-1,3-benzoxazol-2-one 6-[(S)-methylamino-(5-methyl-2-t…

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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 5.44 -50.46 3 4 1 63 275.353 3 ↓
Hi High (pH 8-9.5) 3.07 1.67 -47.33 1 4 -1 61 273.337 3 ↓
Mid Mid (pH 6-8) 3.07 2.81 -69.7 2 4 0 66 274.345 3 ↓

Analogs

35500597
35500597

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Popular Name: 6-[(S)-(5-bromo-2-thienyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one 6-[(S)-(5-bromo-2-thienyl)-(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) 3.32 5.33 -54.53 3 4 1 63 340.222 3 ↓
Hi High (pH 8-9.5) 3.78 1.52 -45.07 1 4 -1 61 338.206 3 ↓
Mid Mid (pH 6-8) 3.78 2.71 -72.67 2 4 0 66 339.214 3 ↓

Analogs

35500596
35500596

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Popular Name: 6-[(R)-(5-bromo-2-thienyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one 6-[(R)-(5-bromo-2-thienyl)-(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) 3.32 5.42 -55.06 3 4 1 63 340.222 3 ↓
Hi High (pH 8-9.5) 3.78 1.58 -46.19 1 4 -1 61 338.206 3 ↓
Mid Mid (pH 6-8) 3.78 2.79 -73.26 2 4 0 66 339.214 3 ↓

Analogs

35500601
35500601

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Popular Name: 6-[(S)-methylamino(2-thienyl)methyl]-3H-1,3-benzoxazol-2-one 6-[(S)-methylamino(2-thienyl)met…

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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) 2.39 4.61 -50.68 3 4 1 63 261.326 3 ↓
Hi High (pH 8-9.5) 2.85 0.79 -45.86 1 4 -1 61 259.31 3 ↓
Mid Mid (pH 6-8) 2.85 1.98 -70.09 2 4 0 66 260.318 3 ↓

Analogs

35500600
35500600

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Popular Name: 6-[(R)-methylamino(2-thienyl)methyl]-3H-1,3-benzoxazol-2-one 6-[(R)-methylamino(2-thienyl)met…

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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) 2.39 4.69 -51.14 3 4 1 63 261.326 3 ↓
Hi High (pH 8-9.5) 2.85 0.84 -46.99 1 4 -1 61 259.31 3 ↓
Mid Mid (pH 6-8) 2.85 2.07 -70.58 2 4 0 66 260.318 3 ↓

Analogs

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Popular Name: 6-[(S)-amino-(5-chloro-2-thienyl)methyl]-3H-1,3-benzoxazol-2-one 6-[(S)-amino-(5-chloro-2-thienyl…

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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) 2.82 3.5 -61.57 4 4 1 74 281.744 2 ↓
Hi High (pH 8-9.5) 3.27 0.54 -46.78 2 4 -1 75 279.728 2 ↓
Mid Mid (pH 6-8) 2.82 3.17 -9.6 3 4 0 72 280.736 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(R)-amino-(5-chloro-2-thienyl)methyl]-3H-1,3-benzoxazol-2-one 6-[(R)-amino-(5-chloro-2-thienyl…

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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) 2.82 3.5 -61.61 4 4 1 74 281.744 2 ↓
Hi High (pH 8-9.5) 3.27 0.54 -46.07 2 4 -1 75 279.728 2 ↓
Mid Mid (pH 6-8) 2.82 3.17 -9.18 3 4 0 72 280.736 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(S)-(5-chloro-2-thienyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one 6-[(S)-(5-chloro-2-thienyl)-(met…

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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 5.23 -54.54 3 4 1 63 295.771 3 ↓
Hi High (pH 8-9.5) 3.65 1.41 -45.15 1 4 -1 61 293.755 3 ↓
Mid Mid (pH 6-8) 3.19 4.04 -8.62 2 4 0 58 294.763 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(R)-(5-chloro-2-thienyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one 6-[(R)-(5-chloro-2-thienyl)-(met…

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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 5.32 -54.94 3 4 1 63 295.771 3 ↓
Hi High (pH 8-9.5) 3.65 1.48 -46.2 1 4 -1 61 293.755 3 ↓
Mid Mid (pH 6-8) 3.19 4.09 -8.06 2 4 0 58 294.763 3 ↓

Analogs

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Popular Name: 6-[(S)-(5-chloro-2-thienyl)-(ethylamino)methyl]-3H-1,3-benzoxazol-2-one 6-[(S)-(5-chloro-2-thienyl)-(eth…

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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) 3.57 6.06 -52.62 3 4 1 63 309.798 4 ↓
Hi High (pH 8-9.5) 4.02 3.44 -70.16 2 4 0 66 308.79 4 ↓
Hi High (pH 8-9.5) 4.02 2.33 -44.9 1 4 -1 61 307.782 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(R)-(5-chloro-2-thienyl)-(ethylamino)methyl]-3H-1,3-benzoxazol-2-one 6-[(R)-(5-chloro-2-thienyl)-(eth…

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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) 3.57 6.16 -53.04 3 4 1 63 309.798 4 ↓
Hi High (pH 8-9.5) 4.02 3.53 -70.67 2 4 0 66 308.79 4 ↓
Hi High (pH 8-9.5) 4.02 2.41 -46.15 1 4 -1 61 307.782 4 ↓

Parameters Provided:

ring.id = 18173
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 = 18173 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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