UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

8440115
8440115
8440123
8440123
8440128
8440128
8440132
8440132
4386922
4386922

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Popular Name: 4-(3-methoxyphenyl)-2-methyl-5-oxo-N-(2-pyridyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide 4-(3-methoxyphenyl)-2-methyl-5-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) 3.55 9.21 -20.43 2 6 0 80 389.455 4 ↓
Lo Low (pH 4.5-6) 3.69 -2.08 -14.74 1 6 0 80 389.455 4 ↓

Analogs

8440115
8440115
8440123
8440123
8440128
8440128
8440132
8440132
4386922
4386922

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Popular Name: 4-(3-methoxyphenyl)-2-methyl-5-oxo-N-(2-pyridyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide 4-(3-methoxyphenyl)-2-methyl-5-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) 3.55 9.23 -20.7 2 6 0 80 389.455 4 ↓
Lo Low (pH 4.5-6) 3.69 -1.96 -14.91 1 6 0 80 389.455 4 ↓

Analogs

4003268
4003268

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Popular Name: 4-(2,5-dimethyl-3-thienyl)-2,7,7-trimethyl-5-oxo-N-(2-pyridyl)-1,4,6,8-tetrahydroquinoline-3-carboxa 4-(2,5-dimethyl-3-thienyl)-2,7,7…

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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) 3.73 11.43 -30.01 2 5 0 71 421.566 3 ↓
Mid Mid (pH 6-8) 3.68 -1.91 -16.43 1 5 0 71 421.566 3 ↓
Lo Low (pH 4.5-6) 3.68 -1.82 -29.79 2 5 1 72 422.574 3 ↓

Analogs

4003268
4003268

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Popular Name: 4-(2,5-dimethyl-3-thienyl)-2,7,7-trimethyl-5-oxo-N-(2-pyridyl)-1,4,6,8-tetrahydroquinoline-3-carboxa 4-(2,5-dimethyl-3-thienyl)-2,7,7…

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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) 3.73 11.4 -29.28 2 5 0 71 421.566 3 ↓
Lo Low (pH 4.5-6) 3.68 -1.96 -35.45 2 5 1 72 422.574 3 ↓
Lo Low (pH 4.5-6) 3.68 -1.81 -29.26 2 5 1 72 422.574 3 ↓

Analogs

4003268
4003268

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Popular Name: 4-(2,5-dimethyl-3-thienyl)-2-methyl-N-(4-methyl-2-pyridyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-c 4-(2,5-dimethyl-3-thienyl)-2-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) 3.47 10.66 -25.36 2 5 0 71 407.539 3 ↓
Mid Mid (pH 6-8) 3.61 -3.24 -13.06 1 5 0 71 407.539 3 ↓
Lo Low (pH 4.5-6) 3.43 -2.06 -39.91 2 5 1 72 408.547 3 ↓

Analogs

4003268
4003268

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Popular Name: 4-(2,5-dimethyl-3-thienyl)-2-methyl-N-(4-methyl-2-pyridyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-c 4-(2,5-dimethyl-3-thienyl)-2-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) 3.47 11.26 -30.1 2 5 0 71 407.539 3 ↓
Mid Mid (pH 6-8) 3.61 -3.04 -16.78 1 5 0 71 407.539 3 ↓
Lo Low (pH 4.5-6) 3.43 -2.29 -34.32 2 5 1 72 408.547 3 ↓

Analogs

8559530
8559530
8559532
8559532

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Popular Name: 2-amino-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-1-(1H-1,2,4-triazol-3-yl)-6,8-dihydro-4H-quinoline-3-ca 2-amino-4-(4-ethylphenyl)-7,7-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) 2.68 14.57 -17.17 3 7 0 112 388.475 3 ↓

Analogs

8559530
8559530
8559532
8559532

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Popular Name: 2-amino-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-1-(1H-1,2,4-triazol-3-yl)-6,8-dihydro-4H-quinoline-3-ca 2-amino-4-(4-ethylphenyl)-7,7-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) 2.68 14.56 -17.04 3 7 0 112 388.475 3 ↓

Analogs

9993486
9993486
9993488
9993488

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Popular Name: 2-amino-4-(2,4-dichlorophenyl)-5-oxo-1-(1H-1,2,4-triazol-3-yl)-4,6,7,8-tetrahydroquinoline-3-carboni 2-amino-4-(2,4-dichlorophenyl)-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) 1.92 12.88 -15.24 3 7 0 112 401.257 2 ↓
Lo Low (pH 4.5-6) 1.92 12.64 -48.81 4 7 1 113 402.265 2 ↓

Analogs

6794191
6794191
2381738
2381738

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Popular Name: 2-amino-4-(2,3-dimethoxyphenyl)-5-oxo-1-(1H-1,2,4-triazol-3-yl)-4,6,7,8-tetrahydroquinoline-3-carbon 2-amino-4-(2,3-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) 0.46 8.69 -12.39 3 9 0 130 392.419 4 ↓
Lo Low (pH 4.5-6) 0.46 8.07 -43.09 4 9 1 132 393.427 4 ↓

Analogs

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Popular Name: 2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-1-(1H-1,2,4-triazol-3-yl)-6,8-dihydro-4H-quinoline-3- 2-amino-4-(3-methoxyphenyl)-7,7-…

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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) 1.79 12.42 -20.19 3 8 0 121 390.447 3 ↓

Analogs

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Popular Name: 2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-1-(1H-1,2,4-triazol-3-yl)-6,8-dihydro-4H-quinoline-3- 2-amino-4-(3-methoxyphenyl)-7,7-…

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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) 1.79 12.43 -20.08 3 8 0 121 390.447 3 ↓

Analogs

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Popular Name: 2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-(1H-1,2,4-triazol-3-yl)-6,8-dihydro-4H-quinolin 2-amino-4-(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) 1.41 12.33 -20.67 3 9 0 130 420.473 4 ↓

Analogs

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Popular Name: 2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-(1H-1,2,4-triazol-3-yl)-6,8-dihydro-4H-quinolin 2-amino-4-(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) 1.41 12.33 -20.46 3 9 0 130 420.473 4 ↓

Analogs

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Popular Name: diethyl diethyl

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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) 5.41 13.2 -22.65 1 10 0 119 579.646 12 ↓

Analogs

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Popular Name: diethyl diethyl

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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) 5.41 13.94 -25.86 1 10 0 119 579.646 12 ↓

Analogs

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Popular Name: diethyl diethyl

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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) 5.41 13.93 -25.95 1 10 0 119 579.646 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: diethyl diethyl

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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) 5.41 13 -22.24 1 10 0 119 579.646 12 ↓

Analogs

34888310
34888310
34888311
34888311

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Popular Name: [(2S)-tetrahydrofuran-2-yl]methyl [(2S)-tetrahydrofuran-2-yl]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) 4.48 11.96 -22.08 1 7 0 83 509.624 8 ↓

Analogs

34888310
34888310
34888311
34888311
1152148
1152148

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Popular Name: [(2S)-tetrahydrofuran-2-yl]methyl [(2S)-tetrahydrofuran-2-yl]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) 4.48 11.9 -21.92 1 7 0 83 509.624 8 ↓

Analogs

34888310
34888310
34888311
34888311
1152148
1152148

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Popular Name: [(2R)-tetrahydrofuran-2-yl]methyl [(2R)-tetrahydrofuran-2-yl]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) 4.48 12.49 -28.52 1 7 0 83 509.624 8 ↓

Analogs

2775757
2775757

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Popular Name: sec-butyl sec-butyl

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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) 6.30 14.03 -18.27 1 6 0 74 493.987 6 ↓

Analogs

2775757
2775757

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Popular Name: sec-butyl sec-butyl

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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) 6.30 14.02 -18.2 1 6 0 74 493.987 6 ↓

Analogs

2775757
2775757

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Popular Name: sec-butyl sec-butyl

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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) 6.30 14.03 -18.12 1 6 0 74 493.987 6 ↓

Analogs

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Popular Name: (4S)-2-[(4-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3- (4S)-2-[(4-chlorophenyl)methylsu…

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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) 5.48 13.2 -26.51 1 4 0 62 436.964 5 ↓

Analogs

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Popular Name: (4R)-2-[(4-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3- (4R)-2-[(4-chlorophenyl)methylsu…

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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) 5.48 13.19 -26.53 1 4 0 62 436.964 5 ↓

Analogs

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Popular Name: isopropyl isopropyl

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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) 6.10 14.26 -21.46 1 4 0 55 453.941 5 ↓

Analogs

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Popular Name: isopropyl isopropyl

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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) 6.10 14.82 -29.66 1 4 0 55 453.941 5 ↓

Analogs

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Popular Name: isopropyl isopropyl

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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) 6.10 14.27 -21.56 1 4 0 55 453.941 5 ↓

Analogs

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Popular Name: isopropyl isopropyl

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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) 6.10 14.26 -21.58 1 4 0 55 453.941 5 ↓

Analogs

34888308
34888308
34888309
34888309

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Popular Name: [(2S)-tetrahydrofuran-2-yl]methyl [(2S)-tetrahydrofuran-2-yl]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) 4.18 12.56 -30.58 1 7 0 83 509.624 8 ↓

Analogs

34888308
34888308
34888309
34888309

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Popular Name: [(2S)-tetrahydrofuran-2-yl]methyl [(2S)-tetrahydrofuran-2-yl]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) 4.18 12.21 -19.66 1 7 0 83 509.624 8 ↓

Analogs

34888308
34888308
34888309
34888309

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Popular Name: [(2R)-tetrahydrofuran-2-yl]methyl [(2R)-tetrahydrofuran-2-yl]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) 4.18 11.78 -18.73 1 7 0 83 509.624 8 ↓

Analogs

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Popular Name: (3R,4R,4aS,7R)-4-(3-chloro-4-hydroxy-5-methoxy-phenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-N-(o-tolyl)- (3R,4R,4aS,7R)-4-(3-chloro-4-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) 6.20 11.56 -25.66 3 8 0 106 589.088 7 ↓
Hi High (pH 8-9.5) 6.20 12.48 -68.23 2 8 -1 109 588.08 7 ↓

Analogs

688479
688479

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Popular Name: 2-methyl-N-(6-methylpyridin-2-yl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxamide 2-methyl-N-(6-methylpyridin-2-yl…

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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) 3.20 9.74 -31.98 2 8 0 99 463.534 6 ↓
Mid Mid (pH 6-8) 3.34 9.01 -17.26 1 8 0 99 463.534 6 ↓
Lo Low (pH 4.5-6) 3.34 8.8 -31.56 2 8 1 100 464.542 6 ↓

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) 5.35 14.98 -25.87 1 7 0 91 481.589 8 ↓
Mid Mid (pH 6-8) 4.78 10.89 -10.68 1 7 0 94 481.589 7 ↓

Analogs

40953900
40953900
40953902
40953902
40953904
40953904
40953906
40953906

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Popular Name: (2Z,3E,4S,4aS)-4-(2,4-dichlorophenyl)-3-(ethoxy-hydroxy-methylene)-2-ethylidene-4a,6,7,8-tetrahydro- (2Z,3E,4S,4aS)-4-(2,4-dichloroph…

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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) 5.16 11.77 -19.82 1 4 0 55 394.298 5 ↓

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) 4.30 10.66 -16.86 1 6 0 82 383.444 5 ↓
Mid Mid (pH 6-8) 3.73 8.54 -15.67 1 6 0 85 383.444 4 ↓

Analogs

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Popular Name: propyl 4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate propyl 4-(4-ethylphenyl)-2,7,7-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) 5.92 13.29 -20.23 1 4 0 55 381.516 6 ↓

Analogs

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Popular Name: (2E,3Z,4S)-3-(ethoxy-hydroxy-methylene)-2-ethylidene-7,7-dimethyl-4-(4-nitrophenyl)-1,4,6,8-tetrahyd (2E,3Z,4S)-3-(ethoxy-hydroxy-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) 4.96 12.47 -19.58 1 7 0 101 398.459 6 ↓

Analogs

19727299
19727299
35898379
35898379
35898380
35898380
35898381
35898381
35898382
35898382

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Popular Name: O6-methyl O6-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) 4.63 11.25 -24.06 2 8 0 111 471.55 9 ↓

Analogs

35898379
35898379
35898380
35898380
35898381
35898381
35898382
35898382
4146882
4146882

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Popular Name: O6-methyl O6-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) 4.63 11.25 -24.23 2 8 0 111 471.55 9 ↓

Analogs

19727303
19727303
19727305
19727305
19727307
19727307
35898395
35898395
35898396
35898396

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Popular Name: O6-methyl O6-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) 2.81 10.44 -47.9 0 7 -1 101 400.451 6 ↓

Analogs

19727305
19727305
19727307
19727307
35898395
35898395
35898396
35898396
35898397
35898397

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Popular Name: O6-methyl O6-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) 2.81 10.44 -48.41 0 7 -1 101 400.451 6 ↓

Analogs

19727307
19727307
35898395
35898395
35898396
35898396
35898397
35898397
35898398
35898398

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Popular Name: O6-methyl O6-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) 3.56 11.57 -22 1 7 0 95 401.459 7 ↓

Analogs

35898395
35898395
35898396
35898396
35898397
35898397
35898398
35898398
19727301
19727301

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Popular Name: O6-methyl O6-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) 3.56 11.57 -23.27 1 7 0 95 401.459 7 ↓

Analogs

19727311
19727311
19727313
19727313
19727315
19727315
34688245
34688245
34688246
34688246

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Popular Name: O6-methyl O6-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) 3.50 12.19 -49.81 0 8 -1 118 478.521 6 ↓

Analogs

19727313
19727313
19727315
19727315
34688245
34688245
34688246
34688246
34688247
34688247

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Popular Name: O6-methyl O6-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) 3.50 12.12 -49.8 0 8 -1 118 478.521 6 ↓

Analogs

19727315
19727315
34688245
34688245
34688246
34688246
34688247
34688247
34688248
34688248

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Popular Name: O6-methyl O6-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) 3.50 12.19 -50.04 0 8 -1 118 478.521 6 ↓

Analogs

34688245
34688245
34688246
34688246
34688247
34688247
34688248
34688248
19727309
19727309

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Popular Name: O6-methyl O6-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) 3.50 12.12 -49.89 0 8 -1 118 478.521 6 ↓

Parameters Provided:

ring.id = 2106
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 = 2106 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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