UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2(5H)-Furanone, 4-acetyl-3-amino-5-methylene- (9CI) 2(5H)-Furanone, 4-acetyl-3-amino…

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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) -0.22 1.92 -8.44 2 4 0 73 153.137 1 ↓

Analogs

14587412
14587412
1567097
1567097
5574953
5574953

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Popular Name: (5Z)-5-[(E)-hex-4-en-2-ynylidene]furan-2-one (5Z)-5-[(E)-hex-4-en-2-ynylidene…

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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) 2.02 3.66 -14.34 0 2 0 30 160.172 0 ↓

Analogs

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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) 3.02 10.1 -10.81 0 4 0 57 280.279 3 ↓

Analogs

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Popular Name: (6S)-6-hydroxy-3-[(S)-hydroxy-phenyl-methyl]-5,6-dihydro-4H-benzofuran-2-one (6S)-6-hydroxy-3-[(S)-hydroxy-ph…

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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) 1.22 3.7 -63.57 1 4 -1 73 257.265 2 ↓

Analogs

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Popular Name: (6S)-6-hydroxy-3-[(R)-hydroxy-phenyl-methyl]-5,6-dihydro-4H-benzofuran-2-one (6S)-6-hydroxy-3-[(R)-hydroxy-ph…

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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) 1.22 3.45 -12.66 2 4 0 71 258.273 2 ↓

Analogs

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Popular Name: (6R)-6-hydroxy-3-[(S)-hydroxy-phenyl-methyl]-5,6-dihydro-4H-benzofuran-2-one (6R)-6-hydroxy-3-[(S)-hydroxy-ph…

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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) 1.22 3.39 -12.6 2 4 0 71 258.273 2 ↓

Analogs

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Popular Name: (6R)-6-hydroxy-3-[(R)-hydroxy-phenyl-methyl]-5,6-dihydro-4H-benzofuran-2-one (6R)-6-hydroxy-3-[(R)-hydroxy-ph…

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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) 1.22 3.43 -12.9 2 4 0 71 258.273 2 ↓

Analogs

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Popular Name: (5Z)-5-[(E,2S)-9-[5-(3-furylmethyl)-3-furyl]-2,6-dimethyl-non-6-enylidene]-3-(hydroxymethyl)furan-2- (5Z)-5-[(E,2S)-9-[5-(3-furylmeth…

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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) 5.07 12.45 -14.7 1 5 0 77 410.51 11 ↓

Analogs

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Popular Name: (5Z)-5-[(E,2R)-9-[5-(3-furylmethyl)-3-furyl]-2,6-dimethyl-non-6-enylidene]-3-(hydroxymethyl)furan-2- (5Z)-5-[(E,2R)-9-[5-(3-furylmeth…

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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) 5.07 12.49 -14.88 1 5 0 77 410.51 11 ↓

Analogs

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Popular Name: (5Z)-5-[(E,2S)-9-[5-(3-furylmethyl)-3-furyl]-2,6-dimethyl-non-6-enylidene]-3-methyl-furan-2-one (5Z)-5-[(E,2S)-9-[5-(3-furylmeth…

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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) 6.18 15.73 -15.89 0 4 0 56 394.511 10 ↓

Analogs

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Popular Name: (5Z)-5-[(E,2R)-9-[5-(3-furylmethyl)-3-furyl]-2,6-dimethyl-non-6-enylidene]-3-methyl-furan-2-one (5Z)-5-[(E,2R)-9-[5-(3-furylmeth…

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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) 6.18 15.76 -16 0 4 0 56 394.511 10 ↓

Analogs

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Popular Name: (5Z)-5-[(5-propyl-2-thienyl)methylene]furan-2-one (5Z)-5-[(5-propyl-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 8.8 -14.02 0 2 0 30 220.293 3 ↓

Analogs

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Popular Name: (5Z)-5-[[(E)-but-1-enyl]-methyl-BLAHylidene]-4-methoxy-3-methyl-furan-2-one (5Z)-5-[[(E)-but-1-enyl]-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) 3.76 7.81 -15.94 0 6 0 61 385.46 3 ↓

Analogs

38788747
38788747

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Popular Name: 3-Chloro-2-methyldienelactone 3-Chloro-2-methyldienelactone

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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) 0.76 5.88 -47.18 0 4 -1 70 187.558 1 ↓

Analogs

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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) 1.69 9.97 -53.62 1 5 1 61 294.371 7 ↓
Mid Mid (pH 6-8) 1.69 7.65 -14.73 0 5 0 60 293.363 7 ↓

Analogs

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Popular Name: (3E)-3-[phenyl(1-piperidyl)methylene]isobenzofuran-1-one (3E)-3-[phenyl(1-piperidyl)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) 4.23 12.78 -9.79 0 3 0 33 305.377 2 ↓
Mid Mid (pH 6-8) 4.23 12.04 -9.71 0 3 0 33 305.377 2 ↓

Analogs

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Popular Name: (3E)-3-[morpholino(phenyl)methylene]isobenzofuran-1-one (3E)-3-[morpholino(phenyl)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) 3.17 10.39 -10.04 0 4 0 43 307.349 2 ↓
Mid Mid (pH 6-8) 3.17 9.62 -11.14 0 4 0 43 307.349 2 ↓

Analogs

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Popular Name: (3Z)-3-[nitro(o-tolyl)methylene]phthalide (3Z)-3-[nitro(o-tolyl)methylene]…

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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) 3.48 3.78 -15.35 0 5 0 76 281.267 2 ↓

Analogs

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Popular Name: (3E)-3-[nitro(o-tolyl)methylene]phthalide (3E)-3-[nitro(o-tolyl)methylene]…

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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) 3.48 3.63 -9.24 0 5 0 76 281.267 2 ↓

Analogs

1513511
1513511
1513686
1513686

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Popular Name: 4-(3-oxoisobenzofuran-1-ylidene)-2-phenyl-oxazol-5-one 4-(3-oxoisobenzofuran-1-ylidene)…

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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) 3.18 1.36 -10.46 0 5 0 73 291.262 1 ↓

Analogs

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Popular Name: (6S,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-3-[(Z)-(3-methyl-5-oxo-4-pheny (6S,7R)-7-[[(2Z)-2-(2-aminothiaz…

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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) 1.37 10.57 -60.18 3 12 -1 180 566.597 7 ↓
Lo Low (pH 4.5-6) 1.37 10.63 -68.74 4 12 0 182 567.605 7 ↓

Analogs

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Popular Name: 3-[(dimethylamino)methylene]-2-benzofuran-1(3H)-one 3-[(dimethylamino)methylene]-2-b…

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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) 1.66 6.73 -13.71 0 3 0 33 189.214 1 ↓

Analogs

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Popular Name: (5Z)-3-[(1S)-1-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butyl]-4-bromo-5-(bromomethylene)furan-2-one (5Z)-3-[(1S)-1-[2-[2-(2-azidoeth…

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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) 3.59 4.95 -11.42 0 8 0 108 483.157 13 ↓

Analogs

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Popular Name: (5Z)-3-[(1R)-1-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butyl]-4-bromo-5-(bromomethylene)furan-2-one (5Z)-3-[(1R)-1-[2-[2-(2-azidoeth…

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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) 3.59 4.87 -11.46 0 8 0 108 483.157 13 ↓

Parameters Provided:

ring.id = 40634
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

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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 = 40634 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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