UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-phenethyl-9-thioxo-3,8,10-triazaspiro[5.5]undecane-7,11-dione 3-phenethyl-9-thioxo-3,8,10-tria…

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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) 1.62 5.49 -44.25 2 5 0 69 317.414 3 ↓
Mid Mid (pH 6-8) 1.62 3.27 -33.15 1 5 -1 68 316.406 3 ↓

Analogs

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Popular Name: (1S,2E,4E,5R)-2,4-bis[(4-methoxyphenyl)methylene]-1,5-diphenyl-9-thioxo-8,10-diazaspiro[5.5]undecane (1S,2E,4E,5R)-2,4-bis[(4-methoxy…

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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) 7.24 10.61 -42.01 1 7 -1 100 613.715 6 ↓
Lo Low (pH 4.5-6) 7.38 12.33 -11.26 2 7 0 94 614.723 6 ↓

Analogs

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Popular Name: (1R,4E,5R)-2,4-bis[(4-methoxyphenyl)methylene]-1,5-diphenyl-9-thioxo-8,10-diazaspiro[5.5]undecane-3, (1R,4E,5R)-2,4-bis[(4-methoxyphe…

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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) 7.24 11.44 -39.89 1 7 -1 100 613.715 6 ↓
Lo Low (pH 4.5-6) 7.38 13.19 -11.18 2 7 0 94 614.723 6 ↓

Analogs

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Popular Name: (1S,2E,4E,5S)-2,4-bis[(4-methoxyphenyl)methylene]-1,5-diphenyl-9-thioxo-8,10-diazaspiro[5.5]undecane (1S,2E,4E,5S)-2,4-bis[(4-methoxy…

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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) 7.24 11.51 -39.97 1 7 -1 100 613.715 6 ↓
Lo Low (pH 4.5-6) 7.38 13.33 -11.32 2 7 0 94 614.723 6 ↓

Analogs

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Popular Name: (1S,2Z,4E,5R)-2,4-dibenzylidene-1,5-bis(4-methoxyphenyl)-9-thioxo-8,10-diazaspiro[5.5]undecane-3,7,1 (1S,2Z,4E,5R)-2,4-dibenzylidene-…

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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) 7.24 11.96 -39.42 1 7 -1 100 613.715 6 ↓
Lo Low (pH 4.5-6) 7.38 13.68 -11.72 2 7 0 94 614.723 6 ↓

Analogs

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Popular Name: (1S,2Z,5S)-2,4-dibenzylidene-1,5-bis(4-methoxyphenyl)-9-thioxo-8,10-diazaspiro[5.5]undecane-3,7,11-t (1S,2Z,5S)-2,4-dibenzylidene-1,5…

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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) 7.24 11.72 -39.89 1 7 -1 100 613.715 6 ↓
Lo Low (pH 4.5-6) 7.38 14.26 -13.18 2 7 0 94 614.723 6 ↓

Analogs

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Popular Name: (1R,2Z,4E,5R)-2,4-dibenzylidene-1,5-bis(4-methoxyphenyl)-9-thioxo-8,10-diazaspiro[5.5]undecane-3,7,1 (1R,2Z,4E,5R)-2,4-dibenzylidene-…

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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) 7.24 12.6 -43.6 1 7 -1 100 613.715 6 ↓
Lo Low (pH 4.5-6) 7.38 13.53 -12.78 2 7 0 94 614.723 6 ↓

Analogs

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Popular Name: (1R,2Z,4E,5S)-2,4-dibenzylidene-1,5-bis(4-methoxyphenyl)-9-thioxo-8,10-diazaspiro[5.5]undecane-3,7,1 (1R,2Z,4E,5S)-2,4-dibenzylidene-…

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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) 7.24 11.95 -39.64 1 7 -1 100 613.715 6 ↓
Lo Low (pH 4.5-6) 7.38 13.64 -11.95 2 7 0 94 614.723 6 ↓

Analogs

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Popular Name: (1S,2E,4E,5R)-2,4-dibenzylidene-1,5-bis(4-chlorophenyl)-9-thioxo-8,10-diazaspiro[5.5]undecane-3,7,11 (1S,2E,4E,5R)-2,4-dibenzylidene-…

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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) 8.39 12.72 -35.15 1 5 -1 82 622.553 4 ↓
Lo Low (pH 4.5-6) 8.48 14.46 -9.57 2 5 0 75 623.561 4 ↓

Analogs

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Popular Name: (1R,4E,5R)-2,4-dibenzylidene-1,5-bis(4-chlorophenyl)-9-thioxo-8,10-diazaspiro[5.5]undecane-3,7,11-tr (1R,4E,5R)-2,4-dibenzylidene-1,5…

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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) 8.39 13.9 -35.61 1 5 -1 82 622.553 4 ↓
Lo Low (pH 4.5-6) 8.48 15.61 -9.19 2 5 0 75 623.561 4 ↓

Analogs

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Popular Name: (1S,4E,5S)-2,4-dibenzylidene-1,5-bis(4-chlorophenyl)-9-thioxo-8,10-diazaspiro[5.5]undecane-3,7,11-tr (1S,4E,5S)-2,4-dibenzylidene-1,5…

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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) 8.39 13.89 -33.95 1 5 -1 82 622.553 4 ↓
Lo Low (pH 4.5-6) 8.48 15.72 -9.39 2 5 0 75 623.561 4 ↓

Analogs

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Popular Name: (4S,6R,7Z)-7-benzylidene-3,4,6-triphenyl-2'-thioxo-spiro[4,6-dihydro-2H-indazole-5,5'-hexahydropyrim (4S,6R,7Z)-7-benzylidene-3,4,6-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) 6.78 11.83 -38.38 2 6 -1 93 565.678 4 ↓
Lo Low (pH 4.5-6) 6.92 13.28 -10.22 3 6 0 87 566.686 4 ↓

Analogs

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Popular Name: (4R,6R,7Z)-7-benzylidene-3,4,6-triphenyl-2'-thioxo-spiro[4,6-dihydro-2H-indazole-5,5'-hexahydropyrim (4R,6R,7Z)-7-benzylidene-3,4,6-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) 6.78 12.55 -39.03 2 6 -1 93 565.678 4 ↓
Lo Low (pH 4.5-6) 6.92 14.33 -10.23 3 6 0 87 566.686 4 ↓

Analogs

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Popular Name: (4S,6S,7Z)-7-benzylidene-3,4,6-triphenyl-2'-thioxo-spiro[4,6-dihydro-2H-indazole-5,5'-hexahydropyrim (4S,6S,7Z)-7-benzylidene-3,4,6-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) 6.78 12.45 -39.92 2 6 -1 93 565.678 4 ↓
Lo Low (pH 4.5-6) 6.92 14.23 -11.2 3 6 0 87 566.686 4 ↓

Analogs

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Popular Name: (4R,6S,7Z)-7-benzylidene-3,4,6-triphenyl-2'-thioxo-spiro[4,6-dihydro-2H-indazole-5,5'-hexahydropyrim (4R,6S,7Z)-7-benzylidene-3,4,6-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) 6.78 12.67 -40.68 2 6 -1 93 565.678 4 ↓
Lo Low (pH 4.5-6) 6.92 14.58 -9.86 3 6 0 87 566.686 4 ↓

Analogs

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Popular Name: (4S,6R,7Z)-7-benzylidene-3,4,6-triphenyl-2'-thioxo-spiro[4,6-dihydro-2,1-benzoxazole-5,5'-hexahydrop (4S,6R,7Z)-7-benzylidene-3,4,6-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) 7.13 12.56 -44.49 1 6 -1 91 566.662 4 ↓
Lo Low (pH 4.5-6) 7.27 14.2 -12.05 2 6 0 84 567.67 4 ↓

Analogs

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Popular Name: (4R,6R,7Z)-7-benzylidene-3,4,6-triphenyl-2'-thioxo-spiro[4,6-dihydro-2,1-benzoxazole-5,5'-hexahydrop (4R,6R,7Z)-7-benzylidene-3,4,6-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) 7.13 13.5 -39.31 1 6 -1 91 566.662 4 ↓
Lo Low (pH 4.5-6) 7.27 15.26 -12.09 2 6 0 84 567.67 4 ↓

Analogs

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Popular Name: (4S,6S,7Z)-7-benzylidene-3,4,6-triphenyl-2'-thioxo-spiro[4,6-dihydro-2,1-benzoxazole-5,5'-hexahydrop (4S,6S,7Z)-7-benzylidene-3,4,6-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) 7.13 13.72 -42.9 1 6 -1 91 566.662 4 ↓
Lo Low (pH 4.5-6) 7.27 15.31 -12.17 2 6 0 84 567.67 4 ↓

Analogs

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Popular Name: (4R,6S,7Z)-7-benzylidene-3,4,6-triphenyl-2'-thioxo-spiro[4,6-dihydro-2,1-benzoxazole-5,5'-hexahydrop (4R,6S,7Z)-7-benzylidene-3,4,6-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) 7.13 13.63 -40.79 1 6 -1 91 566.662 4 ↓
Lo Low (pH 4.5-6) 7.27 15.54 -11.62 2 6 0 84 567.67 4 ↓

Analogs

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Popular Name: (4S,6R,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylene]-4,6-diphenyl-2'-thioxo-spiro[4,6-dihyd (4S,6R,7Z)-3-(4-methoxyphenyl)-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) 7.24 11.42 -37.24 1 8 -1 109 626.714 6 ↓
Lo Low (pH 4.5-6) 7.39 12.82 -13.64 2 8 0 103 627.722 6 ↓

Analogs

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Popular Name: (5S)-6-hydroxy-5-[[(5S)-4-hydroxy-6-oxo-2-thioxo-5H-pyrimidin-5-yl]-[4-methoxy-3-(pyrrolidin-1-ylmet (5S)-6-hydroxy-5-[[(5S)-4-hydrox…

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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) 0.29 3.4 -69.73 4 10 -1 150 488.571 6 ↓
Ref Reference (pH 7) 0.29 2.33 -82.57 4 10 -1 150 488.571 6 ↓
Lo Low (pH 4.5-6) 0.10 5.17 -39.7 5 10 0 144 489.579 6 ↓

Parameters Provided:

ring.id = 100946
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 = 100946 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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