UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[2-(2,5-dichloroanilino)-2-oxo-ethyl]-3-(5,6-dimethyl-4-oxo-thieno[2,3-d]pyrimidin-3-yl)-N-propyl- N-[2-(2,5-dichloroanilino)-2-oxo…

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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) 4.37 12.34 -17.98 1 7 0 84 495.432 8 ↓

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) 4.03 0.06 -20.13 1 7 0 90 445.566 8 ↓

Analogs

7151134
7151134

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Popular Name: 8-methyl-9-phenyl-3-(tetrahydrofuran-2-ylmethyl)-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-trien-2-o 8-methyl-9-phenyl-3-(tetrahydrof…

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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) 3.13 -0.51 -12.63 0 4 0 44 326.421 3 ↓

Analogs

7151133
7151133

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Popular Name: 8-methyl-9-phenyl-3-(tetrahydrofuran-2-ylmethyl)-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-trien-2-o 8-methyl-9-phenyl-3-(tetrahydrof…

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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) 3.13 -0.13 -16.97 0 4 0 44 326.421 3 ↓

Analogs

31944308
31944308
31944336
31944336
31944348
31944348
31944772
31944772
31944773
31944773

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Popular Name: 3-ethyl-9-(2-furyl)-4-methylsulfanyl-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-trien-2-one 3-ethyl-9-(2-furyl)-4-methylsulf…

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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) 2.97 8.46 -13.35 0 4 0 48 292.385 3 ↓

Analogs

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Popular Name: 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7-(2-furyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7 3-[(5-amino-1H-1,2,4-triazol-3-y…

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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) 1.49 6.56 -18.46 4 8 0 126 346.397 4 ↓
Hi High (pH 8-9.5) 1.94 5.42 -55.85 3 8 -1 130 345.389 4 ↓

Analogs

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Popular Name: N-(2,4-dimethylphenyl)-9-methyl-2-oxo-4-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-7-thia-3,5-diazabicycl N-(2,4-dimethylphenyl)-9-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) 4.09 -2.57 -16.91 2 7 0 100 443.579 5 ↓

Analogs

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Popular Name: N-benzo[1,3]dioxol-5-yl-4-(2-oxo-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-trien-4-yl)-butanamide N-benzo[1,3]dioxol-5-yl-4-(2-oxo…

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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) 2.26 -3.29 -23.39 2 7 0 93 357.391 5 ↓

Analogs

3425782
3425782

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Popular Name: 1-(7,8-dimethyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-3-yl)ethyl 1-(7,8-dimethyl-5-oxo-9-thia-2,4…

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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) 3.26 -1.57 -13.81 2 8 0 110 443.525 8 ↓

Analogs

3425782
3425782

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Popular Name: 1-(7,8-dimethyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-3-yl)ethyl 1-(7,8-dimethyl-5-oxo-9-thia-2,4…

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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) 3.26 -1.62 -13.86 2 8 0 110 443.525 8 ↓

Analogs

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Popular Name: (oxoBLAHyl)methyl (oxoBLAHyl)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) 3.27 0.47 -18.11 1 7 0 102 422.462 4 ↓

Analogs

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Popular Name: (oxoBLAHyl)methyl (oxoBLAHyl)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) 4.16 0.69 -22.38 1 7 0 102 496.61 7 ↓

Analogs

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Popular Name: (oxoBLAHyl)methyl (oxoBLAHyl)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) 4.16 0.69 -22.45 1 7 0 102 496.61 7 ↓

Analogs

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Popular Name: 2-[[8-ethyl-3-(2-furylmethyl)-2-oxo-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-trien-4-yl]sulfanylmet 2-[[8-ethyl-3-(2-furylmethyl)-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) 4.58 0.04 -15.16 0 7 0 87 451.529 6 ↓

Analogs

3355264
3355264

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Popular Name: 3,8-diethyl-4-[(oxoBLAHyl)methylsulfanyl]-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-trien-2-one 3,8-diethyl-4-[(oxoBLAHyl)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) 4.89 1.11 -15.1 0 5 0 65 438.574 5 ↓

Analogs

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Popular Name: 8-ethyl-3-isopentyl-4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-7-thia-3,5-diazabicyc 8-ethyl-3-isopentyl-4-[[5-(4-nit…

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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) 5.15 -1.49 -14.26 0 9 0 119 485.591 9 ↓

Analogs

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Popular Name: 8,9-dimethyl-3-(o-tolyl)-4-[(2-oxo-7-thia-1,5-diazabicyclo[4.3.0]nona-3,5,8-trien-4-yl)methylsulfany 8,9-dimethyl-3-(o-tolyl)-4-[(2-o…

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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 0.06 -18.42 0 6 0 69 466.613 4 ↓

Analogs

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Popular Name: 6-amino-5-[2-[7-(4-chlorophenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]acetyl]- 6-amino-5-[2-[7-(4-chlorophenyl)…

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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) 2.29 -0.14 -18.2 2 9 0 122 485.953 6 ↓

Analogs

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Popular Name: 7-(4-chlorophenyl)-4-[[2-(3,4-dimethoxyphenyl)thiazol-4-yl]methyl]-9-thia-2,4-diazabicyclo[4.3.0]non 7-(4-chlorophenyl)-4-[[2-(3,4-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) 5.54 12.51 -13.67 0 6 0 66 496.013 6 ↓

Analogs

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Popular Name: 4-[[7-(4-chlorophenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]methyl]-1,5-diazab 4-[[7-(4-chlorophenyl)-5-oxo-9-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) 4.16 0.18 -19.83 0 6 0 69 420.881 3 ↓

Analogs

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Popular Name: 7-(4-chlorophenyl)-4-[[3-(4-methoxyphenyl)isoxazol-5-yl]methyl]-9-thia-2,4-diazabicyclo[4.3.0]nona-2 7-(4-chlorophenyl)-4-[[3-(4-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) 5.26 12.88 -15.34 0 6 0 70 449.919 5 ↓

Analogs

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Popular Name: 6-[[7-(4-chlorophenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]methyl]-1,3-dimeth 6-[[7-(4-chlorophenyl)-5-oxo-9-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) 2.57 -0.32 -23.06 0 7 0 78 414.874 3 ↓

Analogs

10497672
10497672

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Popular Name: 7-(4-chlorophenyl)-4-[(2-methylmorpholin-4-yl)carbonylmethyl]-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7 7-(4-chlorophenyl)-4-[(2-methylm…

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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 -1.04 -19.81 0 6 0 64 403.891 3 ↓

Analogs

10497671
10497671

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Popular Name: 7-(4-chlorophenyl)-4-[(2-methylmorpholin-4-yl)carbonylmethyl]-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7 7-(4-chlorophenyl)-4-[(2-methylm…

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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 -1.05 -19.65 0 6 0 64 403.891 3 ↓

Analogs

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Popular Name: 7-(4-chlorophenyl)-4-(8-quinolylmethyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-5-one 7-(4-chlorophenyl)-4-(8-quinolyl…

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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) 4.76 0.73 -16.06 0 4 0 47 403.894 3 ↓

Analogs

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Popular Name: 6-amino-3-methyl-5-[2-[5-oxo-7-(p-tolyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]acetyl 6-amino-3-methyl-5-[2-[5-oxo-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) 2.06 0.29 -17.46 2 9 0 122 465.535 6 ↓

Analogs

11318067
11318067

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Popular Name: 4-[(9-methyl-2-oxo-7-thia-1,5-diazabicyclo[4.3.0]nona-3,5,8-trien-4-yl)methyl]-7-(p-tolyl)-9-thia-2, 4-[(9-methyl-2-oxo-7-thia-1,5-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) 3.89 0.09 -19.97 0 6 0 69 420.519 3 ↓

Analogs

11318069
11318069

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Popular Name: 4-[[2-(3,4-dimethoxyphenyl)thiazol-4-yl]methyl]-7-(p-tolyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,1 4-[[2-(3,4-dimethoxyphenyl)thiaz…

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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) 5.31 12.65 -14.43 0 6 0 66 475.595 6 ↓

Analogs

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Popular Name: 8-[[5-oxo-7-(p-tolyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]methyl]-1,7-diazabicyclo[ 8-[[5-oxo-7-(p-tolyl)-9-thia-2,4…

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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) 3.93 0.65 -20.85 0 6 0 69 400.463 3 ↓

Analogs

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Popular Name: 4-[[3-(4-methoxyphenyl)isoxazol-5-yl]methyl]-7-(p-tolyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-t 4-[[3-(4-methoxyphenyl)isoxazol-…

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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) 5.03 13.02 -16.18 0 6 0 70 429.501 5 ↓

Analogs

11318080
11318080

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Popular Name: 4-[[5-oxo-7-(p-tolyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]methyl]-N-phenyl-benzamid 4-[[5-oxo-7-(p-tolyl)-9-thia-2,4…

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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) 5.47 0.53 -19.2 1 5 0 63 451.551 5 ↓

Analogs

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Popular Name: 1,3-dimethyl-6-[[5-oxo-7-(p-tolyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]methyl]pyrim 1,3-dimethyl-6-[[5-oxo-7-(p-toly…

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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) 2.34 0.15 -23.44 0 7 0 78 394.456 3 ↓

Analogs

11318096
11318096

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Popular Name: 7-(p-tolyl)-4-(8-quinolylmethyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-5-one 7-(p-tolyl)-4-(8-quinolylmethyl)…

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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) 4.54 1.2 -17.28 0 4 0 47 383.476 3 ↓

Analogs

11318105
11318105

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Popular Name: 4-[2-(4-bromophenyl)sulfonylethyl]-7-(p-tolyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-5-one 4-[2-(4-bromophenyl)sulfonylethy…

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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) 4.29 -3.51 -20.19 0 5 0 69 489.416 5 ↓

Analogs

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Popular Name: 6-amino-5-[2-[7-(4-fluorophenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]acetyl]- 6-amino-5-[2-[7-(4-fluorophenyl)…

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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) 1.78 0.74 -18.7 2 9 0 122 469.498 6 ↓

Analogs

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Popular Name: 3-[[7-(4-fluorophenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]methyl]-7-methyl-9 3-[[7-(4-fluorophenyl)-5-oxo-9-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) 3.60 0.51 -19.74 0 6 0 69 424.482 3 ↓

Analogs

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Popular Name: 4-[[2-(3,4-dimethoxyphenyl)thiazol-4-yl]methyl]-7-(4-fluorophenyl)-9-thia-2,4-diazabicyclo[4.3.0]non 4-[[2-(3,4-dimethoxyphenyl)thiaz…

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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) 5.03 12.06 -14.11 0 6 0 66 479.558 6 ↓

Analogs

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Popular Name: 7-(4-fluorophenyl)-4-[[3-(4-methoxyphenyl)isoxazol-5-yl]methyl]-9-thia-2,4-diazabicyclo[4.3.0]nona-2 7-(4-fluorophenyl)-4-[[3-(4-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) 4.75 12.43 -15.84 0 6 0 70 433.464 5 ↓

Analogs

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Popular Name: 4-[[7-(4-fluorophenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]methyl]-N-phenyl-b 4-[[7-(4-fluorophenyl)-5-oxo-9-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) 5.18 0.95 -18.9 1 5 0 63 455.514 5 ↓

Analogs

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Popular Name: 6-[[7-(4-fluorophenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]methyl]-1,3-dimeth 6-[[7-(4-fluorophenyl)-5-oxo-9-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) 2.05 0.57 -23.66 0 7 0 78 398.419 3 ↓

Analogs

10497707
10497707

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Popular Name: 7-(4-fluorophenyl)-4-[(2-methylmorpholin-4-yl)carbonylmethyl]-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7 7-(4-fluorophenyl)-4-[(2-methylm…

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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) 2.26 -0.15 -20.29 0 6 0 64 387.436 3 ↓

Analogs

10497706
10497706

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Popular Name: 7-(4-fluorophenyl)-4-[(2-methylmorpholin-4-yl)carbonylmethyl]-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7 7-(4-fluorophenyl)-4-[(2-methylm…

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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) 2.26 -0.17 -20.13 0 6 0 64 387.436 3 ↓

Analogs

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Popular Name: 7-(4-fluorophenyl)-4-(8-quinolylmethyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-5-one 7-(4-fluorophenyl)-4-(8-quinolyl…

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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) 4.25 1.61 -16.62 0 4 0 47 387.439 3 ↓

Analogs

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Popular Name: 4-[2-(4-bromophenyl)sulfonylethyl]-7-(4-fluorophenyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trie 4-[2-(4-bromophenyl)sulfonylethy…

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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) 4.00 -3.09 -20.17 0 5 0 69 493.379 5 ↓

Analogs

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Popular Name: 6-amino-5-[2-(7,8-dimethyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)acetyl]-3-meth 6-amino-5-[2-(7,8-dimethyl-5-oxo…

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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) 0.49 -0.15 -18.41 2 9 0 122 403.464 5 ↓

Analogs

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Popular Name: 7,8-dimethyl-4-[(7-methyl-5-oxo-9-thia-2,6-diazabicyclo[4.3.0]nona-1,3,7-trien-3-yl)methyl]-9-thia-2 7,8-dimethyl-4-[(7-methyl-5-oxo-…

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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) 2.32 -0.34 -19.06 0 6 0 69 358.448 2 ↓

Analogs

31700578
31700578

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Popular Name: 4-[[2-(3,4-dimethoxyphenyl)thiazol-4-yl]methyl]-7,8-dimethyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7, 4-[[2-(3,4-dimethoxyphenyl)thiaz…

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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) 3.74 -0.13 -13.75 0 6 0 66 413.524 5 ↓

Analogs

31628007
31628007

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Popular Name: 8-[(7,8-dimethyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)methyl]-1,7-diazabicyclo 8-[(7,8-dimethyl-5-oxo-9-thia-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) 2.36 0.21 -22.67 0 6 0 69 338.392 2 ↓

Analogs

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Popular Name: 6-[(7,8-dimethyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)methyl]-1,3-dimethyl-pyr 6-[(7,8-dimethyl-5-oxo-9-thia-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) 0.76 -0.33 -22.47 0 7 0 78 332.385 2 ↓

Analogs

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Popular Name: 6-amino-3-methyl-5-[2-(5-oxo-8-phenyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)acetyl]-1 6-amino-3-methyl-5-[2-(5-oxo-8-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) 1.81 -0.2 -19.24 2 9 0 122 451.508 6 ↓

Parameters Provided:

ring.id = 3143
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 = 3143 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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