UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

1234768
1234768
15635989
15635989
15635991
15635991
15635993
15635993

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Popular Name: (1R,2S,4R)-4-(4-bromophenyl)-2-(2,2-dichlorovinyl)-4-hydroxy-6-keto-cyclohexanecarboxylic-acid-ethyl (1R,2S,4R)-4-(4-bromophenyl)-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) 4.14 8.93 -6.94 1 4 0 64 436.129 5 ↓

Analogs

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Popular Name: (3R)-3-(4-tert-butylphenyl)cyclohexanone (3R)-3-(4-tert-butylphenyl)cyclo…

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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) 4.43 9.72 -5.48 0 1 0 17 230.351 2 ↓

Analogs

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Popular Name: (3S)-3-(4-tert-butylphenyl)cyclohexanone (3S)-3-(4-tert-butylphenyl)cyclo…

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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) 4.43 9.72 -5.49 0 1 0 17 230.351 2 ↓

Analogs

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Popular Name: (3R)-3-(4-isopropoxyphenyl)cyclohexanone (3R)-3-(4-isopropoxyphenyl)cyclo…

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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) 3.52 8.24 -7.03 0 2 0 26 232.323 3 ↓

Analogs

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Popular Name: (3S)-3-(4-isopropoxyphenyl)cyclohexanone (3S)-3-(4-isopropoxyphenyl)cyclo…

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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) 3.52 8.24 -7.11 0 2 0 26 232.323 3 ↓

Analogs

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Popular Name: (3R)-3-(3,4-dimethoxyphenyl)cyclohexanone (3R)-3-(3,4-dimethoxyphenyl)cycl…

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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) 2.38 6.59 -10.25 0 3 0 36 234.295 3 ↓

Analogs

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Popular Name: (3S)-3-(3,4-dimethoxyphenyl)cyclohexanone (3S)-3-(3,4-dimethoxyphenyl)cycl…

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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) 2.38 6.59 -10.26 0 3 0 36 234.295 3 ↓

Analogs

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Popular Name: (3R)-3-[3-(trifluoromethyl)phenyl]cyclohexanone (3R)-3-[3-(trifluoromethyl)pheny…

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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) 3.60 8.39 -7.82 0 1 0 17 242.24 2 ↓

Analogs

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Popular Name: (3S)-3-[3-(trifluoromethyl)phenyl]cyclohexanone (3S)-3-[3-(trifluoromethyl)pheny…

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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) 3.60 8.39 -7.83 0 1 0 17 242.24 2 ↓

Analogs

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Popular Name: dimethyl 2-(3,4-dimethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1,3-cyclohexanedicarboxylate dimethyl 2-(3,4-dimethoxyphenyl)…

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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) 1.60 5.65 -14.72 1 8 0 108 380.393 7 ↓

Analogs

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Popular Name: dimethyl 2-(3,4-dimethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1,3-cyclohexanedicarboxylate dimethyl 2-(3,4-dimethoxyphenyl)…

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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) 1.60 5.67 -20.94 1 8 0 108 380.393 7 ↓

Analogs

4168529
4168529
4168530
4168530
4168532
4168532
5947591
5947591
5947608
5947608

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Popular Name: diallyl 2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxo-1,3-cyclohexanedicarboxylate diallyl 2-[4-(dimethylamino)phen…

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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) 3.34 9.34 -12.78 1 7 0 93 415.486 10 ↓

Analogs

4168530
4168530
4168532
4168532
5947591
5947591
5947608
5947608
5947612
5947612

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Popular Name: diallyl 2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxo-1,3-cyclohexanedicarboxylate diallyl 2-[4-(dimethylamino)phen…

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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) 3.34 9.87 -17.57 1 7 0 93 415.486 10 ↓

Analogs

4168532
4168532
5947591
5947591
5947608
5947608
5947612
5947612
13138895
13138895

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Popular Name: diallyl 2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxo-1,3-cyclohexanedicarboxylate diallyl 2-[4-(dimethylamino)phen…

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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) 3.34 9.44 -12 1 7 0 93 415.486 10 ↓

Analogs

5947591
5947591
5947608
5947608
5947612
5947612
13138895
13138895
13138896
13138896

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Popular Name: diallyl 2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxo-1,3-cyclohexanedicarboxylate diallyl 2-[4-(dimethylamino)phen…

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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) 3.34 9.87 -11.6 1 7 0 93 415.486 10 ↓

Analogs

15938194
15938194
15938196
15938196
4091496
4091496
4091499
4091499

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Popular Name: (1S,2R,3R,4R)-4-methyl-5-oxo-3-phenyl-cyclohexane-1,2-dicarboxylic (1S,2R,3R,4R)-4-methyl-5-oxo-3-p…

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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 6.74 -122.72 0 5 -2 97 274.272 3 ↓

Analogs

15938196
15938196
4091496
4091496
4091499
4091499

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Popular Name: (1S,2R,3R,4S)-4-methyl-5-oxo-3-phenyl-cyclohexane-1,2-dicarboxylic (1S,2R,3R,4S)-4-methyl-5-oxo-3-p…

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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 6.69 -116.4 0 5 -2 97 274.272 3 ↓

Analogs

4091496
4091496
4091499
4091499

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Popular Name: (1S,2R,3S,4R)-4-methyl-5-oxo-3-phenyl-cyclohexane-1,2-dicarboxylic (1S,2R,3S,4R)-4-methyl-5-oxo-3-p…

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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 6.67 -132.28 0 5 -2 97 274.272 3 ↓

Parameters Provided:

ring.id = 1330
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 = 1330 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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