UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

5093028
5093028
6283372
6283372

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Popular Name: (4Z)-1-(3-chloro-4-methyl-phenyl)-4-(2-ketoindolin-3-ylidene)pyrazolidine-3,5-quinone (4Z)-1-(3-chloro-4-methyl-phenyl…

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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) 3.11 -1.88 -11.51 2 6 0 87 353.765 1 ↓

Analogs

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Popular Name: 4-[(4-isopropyl-3-nitro-phenyl)methylene]-1-phenyl-pyrazolidine-3,5-dione 4-[(4-isopropyl-3-nitro-phenyl)m…

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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) 3.01 0.8 -10.74 1 7 0 100 351.362 4 ↓

Analogs

15938864
15938864

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Popular Name: (4E)-4-[(4-hydroxy-3-methoxy-5-nitro-phenyl)methylene]-1-(p-tolyl)pyrazolidine-3,5-dione (4E)-4-[(4-hydroxy-3-methoxy-5-n…

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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) 1.98 6.16 -16.76 2 9 0 130 369.333 4 ↓

Analogs

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Popular Name: (4E)-4-[[5-(4-ethoxy-2-nitro-phenyl)-2-furyl]methylene]-1-phenyl-pyrazolidine-3,5-dione (4E)-4-[[5-(4-ethoxy-2-nitro-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) 3.58 11.33 -21.98 1 9 0 123 419.393 6 ↓

Analogs

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Popular Name: 2-chloro-5-[(4Z)-4-[[5-(4-chlorophenyl)-2-furyl]methylene]-3,5-dioxo-pyrazolidin-1-yl]benzoic 2-chloro-5-[(4Z)-4-[[5-(4-chloro…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LEF-1-B Anthrax Lethal Factor (cluster #1 Of 2), Bacterial Bacteria 2100 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LEF_BACAN P15917 Anthrax Lethal Factor, Bacan 10000 0.23 Binding ≤ 10μM

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) 4.32 11.41 -53.26 1 7 -1 108 442.234 4 ↓

Analogs

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Popular Name: (4Z)-4-[(4-nitrophenyl)methylene]-1-phenyl-pyrazolidine-3,5-dione (4Z)-4-[(4-nitrophenyl)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) 2.04 7.61 -12.46 1 7 0 101 309.281 3 ↓

Analogs

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Popular Name: (4Z)-4-[(4-fluorophenyl)methylene]-1-phenyl-pyrazolidine-3,5-dione (4Z)-4-[(4-fluorophenyl)methylen…

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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) 2.24 7 -9.17 1 4 0 55 282.274 2 ↓

Analogs

359740
359740

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Popular Name: (4Z)-4-[(4-methoxyphenyl)methylene]-1-phenyl-pyrazolidine-3,5-dione (4Z)-4-[(4-methoxyphenyl)methyle…

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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) 2.14 6.26 -9.8 1 5 0 64 294.31 3 ↓

Analogs

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Popular Name: (4Z)-4-(anilinomethylene)-1-phenyl-pyrazolidine-3,5-dione (4Z)-4-(anilinomethylene)-1-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) 1.96 6.24 -9.49 2 5 0 67 279.299 3 ↓
Hi High (pH 8-9.5) 2.41 4.5 -50.4 1 5 -1 70 278.291 3 ↓
Hi High (pH 8-9.5) 2.41 4.64 -49.64 1 5 -1 70 278.291 3 ↓

Analogs

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Popular Name: (4Z)-4-[(4-chlorophenyl)methylene]-1-phenyl-pyrazolidine-3,5-dione (4Z)-4-[(4-chlorophenyl)methylen…

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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) 2.76 7.46 -8.65 1 4 0 55 298.729 2 ↓

Analogs

666824
666824

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Popular Name: 2-[2-ethoxy-4-[(Z)-[1-(4-methoxycarbonylphenyl)-3,5-dioxo-pyrazolidin-4-ylidene]methyl]phenoxy]aceti 2-[2-ethoxy-4-[(Z)-[1-(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) 1.52 8.21 -59.2 1 10 -1 140 439.4 9 ↓

Analogs

678027
678027

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Popular Name: 4-{2-[(3,5-dioxo-1-phenyl-4-pyrazolidinylidene)methyl]-1H-pyrrol-1-yl}benzenesulfonamide 4-{2-[(3,5-dioxo-1-phenyl-4-pyra…

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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) 1.27 4.62 -16.09 3 8 0 120 408.439 4 ↓

Analogs

678035
678035

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Popular Name: 4-(2-{[1-(4-fluorophenyl)-3,5-dioxo-4-pyrazolidinylidene]methyl}-1H-pyrrol-1-yl)benzenesulfonamide 4-(2-{[1-(4-fluorophenyl)-3,5-di…

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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) 1.43 4.69 -15.7 3 8 0 120 426.429 4 ↓

Analogs

2996823
2996823

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Popular Name: 4-[3-methoxy-4-(2-propynyloxy)benzylidene]-1-phenyl-3,5-pyrazolidinedione 4-[3-methoxy-4-(2-propynyloxy)be…

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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) 1.89 7.63 -13.04 1 6 0 73 348.358 5 ↓

Analogs

2138947
2138947
2998110
2998110

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Popular Name: (4Z)-1-(4-fluorophenyl)-4-[(3-methoxy-4-prop-2-ynoxy-phenyl)methylene]pyrazolidine-3,5-dione (4Z)-1-(4-fluorophenyl)-4-[(3-me…

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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) 2.05 7.7 -12.79 1 6 0 73 366.348 5 ↓

Analogs

6599841
6599841

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Popular Name: ethyl ethyl

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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) 2.43 9.21 -14.86 1 8 0 100 420.421 8 ↓

Analogs

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Popular Name: (4E)-4-[(4-isopropoxyphenyl)methylene]-1-phenyl-pyrazolidine-3,5-dione (4E)-4-[(4-isopropoxyphenyl)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) 2.88 7.83 -10.26 1 5 0 64 322.364 4 ↓
Hi High (pH 8-9.5) 3.33 6.33 -48.45 0 5 -1 67 321.356 4 ↓

Analogs

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Popular Name: 1-(4-fluorophenyl)-4-isopropylidene-pyrazolidine-3,5-dione 1-(4-fluorophenyl)-4-isopropylid…

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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) 1.47 4.78 -7.42 1 4 0 55 234.23 1 ↓
Hi High (pH 8-9.5) 1.93 3.16 -41.3 0 4 -1 58 233.222 1 ↓

Analogs

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Popular Name: (4Z)-4-[[3-[2-(4-methylphenoxy)ethoxy]phenyl]methylene]-1-phenyl-pyrazolidine-3,5-dione (4Z)-4-[[3-[2-(4-methylphenoxy)e…

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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) 4.24 10.66 -15.6 1 6 0 73 414.461 7 ↓

Analogs

666567
666567

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Popular Name: 4-{4-[isopentyl(methyl)amino]benzylidene}-1-phenyl-3,5-pyrazolidinedione 4-{4-[isopentyl(methyl)amino]ben…

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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) 3.84 10.32 -9.67 1 5 0 58 363.461 6 ↓

Analogs

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Popular Name: (4Z)-4-(m-tolylmethylene)-1-phenyl-pyrazolidine-3,5-dione (4Z)-4-(m-tolylmethylene)-1-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) 2.50 7.6 -8.9 1 4 0 55 278.311 2 ↓

Analogs

15769707
15769707

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Popular Name: (4Z)-4-[[2-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylene]-1-phenyl-pyrazolidine-3,5-dione (4Z)-4-[[2-[2-(3-methoxyphenoxy)…

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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) 3.80 9.35 -15.78 1 7 0 83 430.46 8 ↓

Analogs

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Popular Name: (4E)-4-[4-[2-(4-tert-butylphenoxy)ethoxy]benzylidene]-1-phenyl-pyrazolidine-3,5-quinone (4E)-4-[4-[2-(4-tert-butylphenox…

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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) 5.52 0.6 -12.15 1 6 0 73 456.542 8 ↓

Analogs

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Popular Name: (4-{[1-(3,4-dichlorophenyl)-3,5-dioxo-4-pyrazolidinylidene]methyl}-2-methoxyphenoxy)acetonitrile (4-{[1-(3,4-dichlorophenyl)-3,5-…

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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) 3.01 0.66 -16.67 1 7 0 97 418.236 5 ↓

Analogs

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Popular Name: 2-(4-bromophenyl)-5-hydroxy-4-[(4-morpholinophenyl)methylene]pyrazol-3-one 2-(4-bromophenyl)-5-hydroxy-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) 2.84 6.36 -10.82 1 6 0 67 428.286 3 ↓

Analogs

2180315
2180315

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Popular Name: (4Z)-4-[(4-benzyloxyphenyl)methylene]-5-hydroxy-2-phenyl-pyrazol-3-one (4Z)-4-[(4-benzyloxyphenyl)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) 3.73 10.2 -11.91 1 5 0 64 370.408 5 ↓

Analogs

1200421
1200421

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Popular Name: (4Z)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylene]-5-hydroxy-2-phenyl-pyrazol-3-one (4Z)-4-[[4-[(4-fluorophenyl)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) 3.90 10.27 -13.43 1 5 0 64 388.398 5 ↓

Analogs

32099421
32099421

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Popular Name: (4E)-4-(4-allyloxy-3-methoxy-benzylidene)-1-(3,4-dimethylphenyl)pyrazolidine-3,5-quinone (4E)-4-(4-allyloxy-3-methoxy-ben…

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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) 3.41 0.92 -11.47 1 6 0 73 378.428 6 ↓

Analogs

6492066
6492066
8496725
8496725
27534272
27534272

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Popular Name: 3-[5-[(E)-[1-(4-carbethoxyphenyl)-3,5-diketo-pyrazolidin-4-ylidene]methyl]-2-furyl]benzoate 3-[5-[(E)-[1-(4-carbethoxyphenyl…

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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) 3.69 12.22 -67.75 1 9 -1 134 445.407 7 ↓
Hi High (pH 8-9.5) 4.15 10.81 -134.63 0 9 -2 138 444.399 7 ↓

Analogs

32109805
32109805
1151549
1151549

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Popular Name: 1-phenyl-4-(p-tolylmethylene)pyrazolidine-3,5-dione 1-phenyl-4-(p-tolylmethylene)pyr…

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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) 2.53 -0.2 -8.93 1 4 0 54 278.311 2 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 2.99 -0.97 -11.66 2 7 0 101 366.373 5 ↓

Analogs

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Popular Name: 4-(benzo[1,3]dioxol-5-ylmethylene)-1-(m-tolyl)pyrazolidine-3,5-dione 4-(benzo[1,3]dioxol-5-ylmethylen…

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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 -1.03 -10.04 1 6 0 73 322.32 2 ↓

Analogs

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Popular Name: 3-[5-[[1-(4-fluorophenyl)-3,5-dioxo-pyrazolidin-4-ylidene]methyl]-2-furyl]benzoic 3-[5-[[1-(4-fluorophenyl)-3,5-di…

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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) 3.31 0.96 -71.12 1 7 -1 108 391.334 4 ↓

Analogs

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Popular Name: 1-(3,4-dimethylphenyl)-4-[(2-hydroxy-3-methoxy-phenyl)methylene]pyrazolidine-3,5-dione 1-(3,4-dimethylphenyl)-4-[(2-hyd…

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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) 2.66 -1.43 -10.07 2 6 0 84 338.363 3 ↓

Analogs

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Popular Name: 4-[(4-methoxyphenyl)methylene]-1-[3-(trifluoromethyl)phenyl]-pyrazolidine-3,5-dione 4-[(4-methoxyphenyl)methylene]-1…

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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) 3.22 1.67 -9.05 1 5 0 64 362.307 4 ↓

Analogs

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Popular Name: 1-(4-bromophenyl)-4-[(5-nitro-2-furyl)methylene]pyrazolidine-3,5-dione 1-(4-bromophenyl)-4-[(5-nitro-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) 2.23 -0.34 -17.11 1 8 0 113 378.138 3 ↓

Analogs

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Popular Name: 1-(3-chloro-4-fluoro-phenyl)-4-[(2-hydroxy-3-methoxy-phenyl)methylene]pyrazolidine-3,5-dione 1-(3-chloro-4-fluoro-phenyl)-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) 2.60 -1.47 -9.33 2 6 0 84 362.744 3 ↓

Analogs

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Popular Name: 4-[(5-nitro-2-furyl)methylene]-1-[3-(trifluoromethyl)phenyl]-pyrazolidine-3,5-dione 4-[(5-nitro-2-furyl)methylene]-1…

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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) 2.50 2.6 -16.23 1 8 0 113 367.239 4 ↓

Analogs

184084
184084

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Popular Name: 1-(4-ethylphenyl)-4-[(4-methoxyphenyl)methylene]pyrazolidine-3,5-dione 1-(4-ethylphenyl)-4-[(4-methoxyp…

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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) 3.05 -0.01 -9.42 1 5 0 64 322.364 4 ↓

Analogs

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Popular Name: (4Z)-1-(3,4-dichlorophenyl)-4-[(4-hydroxy-3-methoxy-5-nitro-phenyl)methylene]pyrazolidine-3,5-dione (4Z)-1-(3,4-dichlorophenyl)-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) 3.03 6.45 -15.35 2 9 0 130 424.196 4 ↓
Hi High (pH 8-9.5) 3.49 5.76 -94.98 0 9 -2 136 422.18 4 ↓
Mid Mid (pH 6-8) 3.03 7.52 -50.55 1 9 -1 133 423.188 4 ↓

Analogs

16312210
16312210
16678471
16678471
437399
437399
483045
483045

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Popular Name: (4Z)-1-(3,4-dimethylphenyl)-4-[[4-(ethyl-methyl-amino)phenyl]methylene]pyrazolidine-3,5-dione (4Z)-1-(3,4-dimethylphenyl)-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) 3.60 9.51 -9.84 1 5 0 58 349.434 4 ↓

Analogs

27501281
27501281
33784295
33784295
36108074
36108074
13520866
13520866

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Popular Name: (4Z)-4-[(4-hydroxy-3-methoxy-5-nitro-phenyl)methylene]-1-phenyl-pyrazolidine-3,5-dione (4Z)-4-[(4-hydroxy-3-methoxy-5-n…

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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) 1.54 5.48 -16.92 2 9 0 130 355.306 4 ↓

Analogs

16196162
16196162
678065
678065

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Popular Name: ethyl (4-{[1-(3-bromophenyl)-3,5-dioxo-4-pyrazolidinylidene]methyl}-2-methoxyphenoxy)acetate ethyl (4-{[1-(3-bromophenyl)-3,5…

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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) 2.96 9.18 -15.41 1 8 0 100 475.295 8 ↓

Analogs

16667681
16667681
33315190
33315190
437633
437633
1021011
1021011

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Popular Name: (4Z)-4-[(3,4-dimethoxyphenyl)methylene]-1-phenyl-pyrazolidine-3,5-dione (4Z)-4-[(3,4-dimethoxyphenyl)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) 1.73 6.16 -11.54 1 6 0 73 324.336 4 ↓

Analogs

23402583
23402583

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Popular Name: (4Z)-4-[[5-(2-chloro-5-nitro-phenyl)-2-furyl]methylene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3, (4Z)-4-[[5-(2-chloro-5-nitro-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) 4.90 12.13 -14.12 1 8 0 114 477.782 5 ↓

Analogs

9805600
9805600

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Popular Name: (4E)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-phenyl]methylene]-1-phenyl-pyrazolidine-3,5-dione (4E)-4-[[4-[(2,4-dichlorophenyl)…

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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) 4.61 11.19 -10.67 1 6 0 73 469.324 6 ↓
Hi High (pH 8-9.5) 5.06 9.67 -46.05 0 6 -1 76 468.316 6 ↓

Parameters Provided:

ring.id = 1177
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 = 1177 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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