UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

8817853
8817853

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Popular Name: 2-[[3-cyano-5-hydroxy-4-(4-isopropylphenyl)-4,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(3-methoxyph 2-[[3-cyano-5-hydroxy-4-(4-isopr…

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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) 5.46 12.48 -26.55 1 6 0 92 487.625 7 ↓

Analogs

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Popular Name: (7R)-1'-methyl-2',5-dioxo-3-phenyl-spiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indoline]-2-carboxyli (7R)-1'-methyl-2',5-dioxo-3-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) 3.67 7.24 -58.37 1 6 -1 93 403.439 2 ↓
Ref Reference (pH 7) 3.48 9.81 -52.21 1 6 -1 90 403.439 2 ↓

Analogs

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Popular Name: (7S)-1'-methyl-2',5-dioxo-3-phenyl-spiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indoline]-2-carboxyli (7S)-1'-methyl-2',5-dioxo-3-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) 3.67 7.23 -58.72 1 6 -1 93 403.439 2 ↓
Ref Reference (pH 7) 3.48 9.85 -52.73 1 6 -1 90 403.439 2 ↓

Analogs

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Popular Name: N-[3-(dimethylamino)propyl]-3-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxymethyl]-1,2,4-oxadiazole-5-car N-[3-(dimethylamino)propyl]-3-[(…

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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) 0.85 2.72 -52.13 3 9 1 111 374.421 8 ↓

Analogs

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Popular Name: (7R)-5'-chloro-1'-methyl-2',5-dioxo-3-phenyl-spiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indoline]-2 (7R)-5'-chloro-1'-methyl-2',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) 4.32 7.73 -57.73 1 6 -1 93 437.884 2 ↓
Ref Reference (pH 7) 4.13 10.33 -51.85 1 6 -1 90 437.884 2 ↓

Analogs

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Popular Name: (7S)-5'-chloro-1'-methyl-2',5-dioxo-3-phenyl-spiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indoline]-2 (7S)-5'-chloro-1'-methyl-2',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) 4.32 7.74 -57.89 1 6 -1 93 437.884 2 ↓
Ref Reference (pH 7) 4.13 10.36 -52.2 1 6 -1 90 437.884 2 ↓

Analogs

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Popular Name: (7R)-2',5-dioxo-3-phenyl-1'-prop-2-ynyl-spiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indoline]-2-carb (7R)-2',5-dioxo-3-phenyl-1'-prop…

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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) 3.83 8.66 -59.77 1 6 -1 93 427.461 3 ↓
Ref Reference (pH 7) 3.64 11.23 -53.35 1 6 -1 90 427.461 3 ↓

Analogs

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Popular Name: (7S)-2',5-dioxo-3-phenyl-1'-prop-2-ynyl-spiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indoline]-2-carb (7S)-2',5-dioxo-3-phenyl-1'-prop…

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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) 3.83 8.65 -58.96 1 6 -1 93 427.461 3 ↓
Ref Reference (pH 7) 3.64 11.26 -53.14 1 6 -1 90 427.461 3 ↓

Analogs

32093477
32093477
32093479
32093479
32096865
32096865
32096867
32096867

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Popular Name: (4S)-4-(2,6-difluorophenyl)-3-methyl-6-oxo-N-phenyl-5,7-dihydro-4H-thieno[2,3-b]pyridine-2-carboxami (4S)-4-(2,6-difluorophenyl)-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) 4.45 6.3 -11.08 2 4 0 62 398.434 3 ↓
Ref Reference (pH 7) 4.26 8.94 -11.81 2 4 0 58 398.434 3 ↓

Analogs

32093477
32093477
32093479
32093479
32096865
32096865
32096867
32096867

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Popular Name: (4R)-4-(2,6-difluorophenyl)-3-methyl-6-oxo-N-phenyl-5,7-dihydro-4H-thieno[2,3-b]pyridine-2-carboxami (4R)-4-(2,6-difluorophenyl)-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) 4.45 5.71 -10.99 2 4 0 62 398.434 3 ↓
Ref Reference (pH 7) 4.26 8.31 -11.69 2 4 0 58 398.434 3 ↓

Analogs

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Popular Name: (7R)-5'-fluoro-2',5-dioxo-3-phenyl-spiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indoline]-2-carboxyli (7R)-5'-fluoro-2',5-dioxo-3-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) 3.56 5.25 -57.72 2 6 -1 102 407.402 2 ↓
Ref Reference (pH 7) 3.38 7.86 -52.23 2 6 -1 98 407.402 2 ↓

Analogs

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Popular Name: (7S)-5'-fluoro-2',5-dioxo-3-phenyl-spiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indoline]-2-carboxyli (7S)-5'-fluoro-2',5-dioxo-3-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) 3.56 5.26 -57.6 2 6 -1 102 407.402 2 ↓
Ref Reference (pH 7) 3.38 7.85 -51.91 2 6 -1 98 407.402 2 ↓

Analogs

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Popular Name: (7R)-5'-isopropyl-1'-methyl-2',5-dioxo-3-phenyl-spiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indoline (7R)-5'-isopropyl-1'-methyl-2',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) 5.16 9.1 -58.54 1 6 -1 93 445.52 3 ↓
Ref Reference (pH 7) 4.97 11.68 -52.38 1 6 -1 90 445.52 3 ↓

Analogs

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Popular Name: (7S)-5'-isopropyl-1'-methyl-2',5-dioxo-3-phenyl-spiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indoline (7S)-5'-isopropyl-1'-methyl-2',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) 5.16 9.09 -58.87 1 6 -1 93 445.52 3 ↓
Ref Reference (pH 7) 4.97 11.69 -52.94 1 6 -1 90 445.52 3 ↓

Analogs

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Popular Name: (7R)-6'-fluoro-2',5-dioxo-3-phenyl-spiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indoline]-2-carboxyli (7R)-6'-fluoro-2',5-dioxo-3-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) 3.56 5.24 -55.13 2 6 -1 102 407.402 2 ↓
Ref Reference (pH 7) 3.38 7.84 -49.36 2 6 -1 98 407.402 2 ↓

Analogs

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Popular Name: (7S)-6'-fluoro-2',5-dioxo-3-phenyl-spiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indoline]-2-carboxyli (7S)-6'-fluoro-2',5-dioxo-3-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) 3.56 5.25 -54.59 2 6 -1 102 407.402 2 ↓
Ref Reference (pH 7) 3.38 7.84 -48.66 2 6 -1 98 407.402 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) 4.95 12.95 -16.26 0 9 0 120 492.528 8 ↓
Mid Mid (pH 6-8) 5.13 12.55 -20.63 0 9 0 120 492.528 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) 4.95 13.11 -21.23 0 9 0 120 492.528 8 ↓
Mid Mid (pH 6-8) 5.13 12.58 -16.57 0 9 0 120 492.528 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) 4.95 13.1 -21.61 0 9 0 120 492.528 8 ↓
Mid Mid (pH 6-8) 5.13 11.68 -15.23 0 9 0 120 492.528 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) 4.95 12.99 -19.53 0 9 0 120 492.528 8 ↓
Mid Mid (pH 6-8) 5.13 11.69 -20.74 0 9 0 120 492.528 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) 5.44 12.91 -14.98 0 6 0 74 461.558 7 ↓
Mid Mid (pH 6-8) 5.62 12.16 -15.71 0 6 0 74 461.558 7 ↓

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) 5.44 13.07 -15.94 0 6 0 74 461.558 7 ↓
Mid Mid (pH 6-8) 5.62 12.36 -19.35 0 6 0 74 461.558 7 ↓

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) 5.44 13.06 -16.25 0 6 0 74 461.558 7 ↓
Mid Mid (pH 6-8) 5.62 11.64 -12.13 0 6 0 74 461.558 7 ↓

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) 5.44 12.95 -14.56 0 6 0 74 461.558 7 ↓
Mid Mid (pH 6-8) 5.62 11.64 -16.68 0 6 0 74 461.558 7 ↓

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) 4.97 12.94 -18.47 0 9 0 120 492.528 8 ↓
Mid Mid (pH 6-8) 5.16 12.2 -18.27 0 9 0 120 492.528 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) 4.97 13.12 -17.34 0 9 0 120 492.528 8 ↓
Mid Mid (pH 6-8) 5.16 12.58 -15.09 0 9 0 120 492.528 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) 4.97 13.11 -17.59 0 9 0 120 492.528 8 ↓
Mid Mid (pH 6-8) 5.16 11.89 -15.93 0 9 0 120 492.528 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) 4.97 12.99 -15.82 0 9 0 120 492.528 8 ↓
Mid Mid (pH 6-8) 5.16 11.88 -21.12 0 9 0 120 492.528 8 ↓

Analogs

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Popular Name: 2-[4-[(8aS,9R)-3,3,6,6-tetramethyl-1,8-dioxo-2,4,7,8a,9,10-hexahydroacridin-9-yl]-2-methoxy-phenoxy] 2-[4-[(8aS,9R)-3,3,6,6-tetrameth…

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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) 2.95 8.2 -27.86 2 7 0 108 452.551 5 ↓
Mid Mid (pH 6-8) 3.12 8.25 -23.1 2 7 0 108 452.551 5 ↓

Analogs

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Popular Name: 2-[4-[(8aR,9R)-3,3,6,6-tetramethyl-1,8-dioxo-2,4,7,8a,9,10-hexahydroacridin-9-yl]-2-methoxy-phenoxy] 2-[4-[(8aR,9R)-3,3,6,6-tetrameth…

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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) 2.95 8.12 -23.95 2 7 0 108 452.551 5 ↓
Mid Mid (pH 6-8) 3.12 7.52 -21.86 2 7 0 108 452.551 5 ↓

Analogs

11536033
11536033

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Popular Name: (10S)-9-amino-7-methylsulfanyl-8-azaspiro[4.5]deca-6,8-diene-6,10-dicarbonitrile (10S)-9-amino-7-methylsulfanyl-8…

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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) 1.63 0.94 -15.89 2 4 0 86 246.339 1 ↓
Mid Mid (pH 6-8) 0.98 -0.65 -7.69 2 4 0 86 246.339 1 ↓

Analogs

11536032
11536032

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Popular Name: (10R)-9-amino-7-methylsulfanyl-8-azaspiro[4.5]deca-6,8-diene-6,10-dicarbonitrile (10R)-9-amino-7-methylsulfanyl-8…

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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) 1.63 0.89 -15.43 2 4 0 86 246.339 1 ↓

Analogs

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Popular Name: (9aS,10R)-10-(3-methoxyphenyl)-7,7-dimethyl-6,8,9a,10-tetrahydro-[1,3]benzodioxolo[6,5-b]quinolin-9- (9aS,10R)-10-(3-methoxyphenyl)-7…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.32 8.68 -11.82 0 5 0 57 377.44 2 ↓

Analogs

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Popular Name: (9aR,10R)-10-(3-methoxyphenyl)-7,7-dimethyl-6,8,9a,10-tetrahydro-[1,3]benzodioxolo[6,5-b]quinolin-9- (9aR,10R)-10-(3-methoxyphenyl)-7…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.32 8.26 -10.15 0 5 0 57 377.44 2 ↓

Analogs

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Popular Name: diallyl diallyl

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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) 4.53 10.62 -13.25 0 7 0 83 413.47 11 ↓
Mid Mid (pH 6-8) 4.71 10.23 -10.2 0 7 0 83 413.47 11 ↓

Analogs

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Popular Name: dimethyl dimethyl

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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 9.89 -12.11 0 6 0 74 436.302 8 ↓
Mid Mid (pH 6-8) 5.21 9.76 -11.19 0 6 0 74 436.302 8 ↓

Analogs

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Popular Name: dimethyl dimethyl

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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) 5.34 13.19 -17.22 0 8 0 101 477.513 10 ↓
Mid Mid (pH 6-8) 5.52 12.92 -14.63 0 8 0 101 477.513 10 ↓

Analogs

4075154
4075154
4075155
4075155

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Popular Name: (4R,4aR)-4-(1-ethyl-5-methyl-pyrazol-4-yl)-2-methyl-N-(5-methyl-2-pyridyl)-5-oxo-4a,6,7,8-tetrahydro (4R,4aR)-4-(1-ethyl-5-methyl-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) 2.43 9.55 -17.06 1 7 0 89 405.502 4 ↓
Mid Mid (pH 6-8) 2.59 9.58 -15.82 1 7 0 89 405.502 4 ↓

Analogs

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Popular Name: dimethyl dimethyl

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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) 4.71 10.03 -16.38 1 8 0 103 504.461 9 ↓
Mid Mid (pH 6-8) 4.89 10.27 -19.34 1 8 0 103 504.461 9 ↓

Analogs

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Popular Name: O4-[2-(2-bromo-4-methyl-anilino)-2-oxo-ethyl] O4-[2-(2-bromo-4-methyl-anilino)…

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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) 4.50 11.78 -14.83 1 9 0 120 523.38 11 ↓
Mid Mid (pH 6-8) 4.68 11.86 -12.54 1 9 0 120 523.38 11 ↓

Analogs

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Popular Name: dimethyl dimethyl

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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) 5.51 13.38 -9.34 0 6 0 74 486.362 8 ↓
Mid Mid (pH 6-8) 5.69 12.25 -10.07 0 6 0 74 486.362 8 ↓

Analogs

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Popular Name: O3,O5-dimethyl O3,O5-dimethyl

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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 13.74 -18.42 0 9 0 112 482.533 9 ↓
Mid Mid (pH 6-8) 4.42 13.26 -14.65 0 9 0 112 482.533 9 ↓
Mid Mid (pH 6-8) 4.24 13.84 -19.43 0 9 0 112 482.533 9 ↓

Analogs

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Popular Name: 2-[[(3S,4S)-3-acetyl-5-cyano-2-methyl-4-(3-pyridyl)-3,4-dihydropyridin-6-yl]sulfanyl]acetamide 2-[[(3S,4S)-3-acetyl-5-cyano-2-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) -0.02 3.54 -21.8 2 6 0 109 328.397 5 ↓

Analogs

4976698
4976698
4976699
4976699

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Popular Name: (3S,4S)-6-bromo-3-morpholino-4-phenyl-3,4-dihydro-1H-quinolin-2-one (3S,4S)-6-bromo-3-morpholino-4-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) 3.14 6.3 -7.62 1 4 0 42 387.277 2 ↓
Lo Low (pH 4.5-6) 3.14 8.28 -35.91 2 4 1 43 388.285 2 ↓

Analogs

4976698
4976698
4976699
4976699

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Popular Name: (3R,4S)-6-bromo-3-morpholino-4-phenyl-3,4-dihydro-1H-quinolin-2-one (3R,4S)-6-bromo-3-morpholino-4-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) 3.14 5.98 -7.98 1 4 0 42 387.277 2 ↓
Lo Low (pH 4.5-6) 3.14 8.14 -39.32 2 4 1 43 388.285 2 ↓

Analogs

4976698
4976698
4976699
4976699

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4R)-6-bromo-3-morpholino-4-phenyl-3,4-dihydro-1H-quinolin-2-one (3S,4R)-6-bromo-3-morpholino-4-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) 3.14 5.97 -7.98 1 4 0 42 387.277 2 ↓
Lo Low (pH 4.5-6) 3.14 8.15 -39.27 2 4 1 43 388.285 2 ↓

Analogs

4976698
4976698
4976699
4976699

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4R)-6-bromo-3-morpholino-4-phenyl-3,4-dihydro-1H-quinolin-2-one (3R,4R)-6-bromo-3-morpholino-4-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) 3.14 6.66 -6.54 1 4 0 42 387.277 2 ↓
Lo Low (pH 4.5-6) 3.14 7.48 -32.33 2 4 1 43 388.285 2 ↓

Analogs

20458796
20458796

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Popular Name: (11R)-10-amino-3-isopropyl-8-sulfanyl-3,9-diazaspiro[5.5]undeca-7,9-diene-7,11-dicarbonitrile (11R)-10-amino-3-isopropyl-8-sul…

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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) 1.12 6.07 -97.46 4 5 1 92 290.416 1 ↓
Hi High (pH 8-9.5) 1.12 3.44 -55.97 2 5 -1 89 288.4 1 ↓
Mid Mid (pH 6-8) 1.12 3.88 -46.74 3 5 0 91 289.408 1 ↓

Analogs

20458796
20458796

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Popular Name: (11S)-10-amino-3-isopropyl-8-sulfanyl-3,9-diazaspiro[5.5]undeca-7,9-diene-7,11-dicarbonitrile (11S)-10-amino-3-isopropyl-8-sul…

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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) 1.12 6.07 -97.5 4 5 1 92 290.416 1 ↓
Hi High (pH 8-9.5) 1.12 3.23 -55.92 2 5 -1 89 288.4 1 ↓
Mid Mid (pH 6-8) 1.12 3.67 -46.52 3 5 0 91 289.408 1 ↓

Analogs

8973497
8973497

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Popular Name: 2-[(4aS)-3-cyano-7,7-dimethyl-5-oxo-spiro[6,8-dihydro-4aH-quinoline-4,1'-cyclohexane]-2-yl]sulfanyla 2-[(4aS)-3-cyano-7,7-dimethyl-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) 2.42 6.04 -21.55 2 5 0 96 359.495 3 ↓

Parameters Provided:

ring.id = 1345
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 = 1345 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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