UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

6962153
6962153
6962154
6962154

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Popular Name: (5S,6Z)-6-(hydroxy-methoxy-methylene)-7-methyl-2-methylsulfanyl-5-(3-nitrophenyl)-1,5-dihydropyrido[ (5S,6Z)-6-(hydroxy-methoxy-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) 2.93 5.57 -103.67 0 9 -2 139 386.389 4 ↓
Mid Mid (pH 6-8) 2.48 6.9 -50.52 1 9 -1 136 387.397 4 ↓
Mid Mid (pH 6-8) 2.48 7.43 -46.4 1 9 -1 136 387.397 4 ↓

Analogs

628620
628620
628716
628716

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Popular Name: bis(2-methoxyethyl) bis(2-methoxyethyl)

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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) 3.71 9.37 -15.83 1 8 0 92 445.512 13 ↓

Analogs

5341790
5341790

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Popular Name: (9S)-8-hydroxy-3,3,6,6-tetramethyl-9-(2-pentoxyphenyl)-4,5,7,9-tetrahydro-2H-acridin-1-one (9S)-8-hydroxy-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) 6.64 13.7 -48.31 0 4 -1 62 434.6 6 ↓

Analogs

39547400
39547400

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Popular Name: O4-[2-[(4-acetylphenyl)amino]-2-oxo-ethyl] O4-[2-[(4-acetylphenyl)amino]-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) 1.75 8.51 -44.81 1 10 -1 143 443.432 9 ↓

Analogs

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Popular Name: 4-[(8aS,9R)-3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,8a,9-hexahydroacridin-9-yl]benzonitrile 4-[(8aS,9R)-3,3,6,6-tetramethyl-…

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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) 4.91 11.35 -38.1 0 4 -1 76 373.476 1 ↓
Mid Mid (pH 6-8) 4.49 11.04 -12.17 0 4 0 70 374.484 1 ↓

Analogs

39547379
39547379

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Popular Name: O3,O5-diethyl O3,O5-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) 2.84 12.2 -47.52 0 9 -1 118 455.487 9 ↓

Analogs

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Popular Name: (4aS,10aS,10bS)-4a,5,10a,10b-tetrahydro-1,8-phenanthroline (4aS,10aS,10bS)-4a,5,10a,10b-tet…

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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) 1.30 4.22 -7.79 0 2 0 25 184.242 0 ↓

Analogs

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Popular Name: (4aS,10aR,10bS)-4a,5,10a,10b-tetrahydro-1,8-phenanthroline (4aS,10aR,10bS)-4a,5,10a,10b-tet…

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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) 1.30 4.59 -7.74 0 2 0 25 184.242 0 ↓

Analogs

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Popular Name: (4aS,10aS,10bR)-4a,5,10a,10b-tetrahydro-1,8-phenanthroline (4aS,10aS,10bR)-4a,5,10a,10b-tet…

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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) 1.30 4.34 -6.36 0 2 0 25 184.242 0 ↓

Analogs

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Popular Name: (4aS,10aR,10bR)-4a,5,10a,10b-tetrahydro-1,8-phenanthroline (4aS,10aR,10bR)-4a,5,10a,10b-tet…

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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) 1.30 4.23 -6.66 0 2 0 25 184.242 0 ↓

Analogs

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Popular Name: (4aS,10aR,10bS)-4a,5,10a,10b-tetrahydro-2,8-phenanthroline (4aS,10aR,10bS)-4a,5,10a,10b-tet…

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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) 1.82 5.33 -6.51 0 2 0 25 184.242 0 ↓

Analogs

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Popular Name: (4aS,10aS,10bS)-4a,5,10a,10b-tetrahydro-2,8-phenanthroline (4aS,10aS,10bS)-4a,5,10a,10b-tet…

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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) 1.82 5.23 -6.58 0 2 0 25 184.242 0 ↓

Analogs

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Popular Name: (4aS,10aR,10bR)-4a,5,10a,10b-tetrahydro-2,8-phenanthroline (4aS,10aR,10bR)-4a,5,10a,10b-tet…

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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) 1.82 5.11 -7.7 0 2 0 25 184.242 0 ↓

Analogs

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Popular Name: (4aS,10aS,10bR)-4a,5,10a,10b-tetrahydro-2,8-phenanthroline (4aS,10aS,10bR)-4a,5,10a,10b-tet…

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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) 1.82 5.3 -5.55 0 2 0 25 184.242 0 ↓

Analogs

35877241
35877241

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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) 2.67 10.38 -41.29 0 7 -1 101 400.451 5 ↓
Hi High (pH 8-9.5) 3.25 10.03 -115.25 0 7 -2 107 399.443 5 ↓
Hi High (pH 8-9.5) 4.00 10.99 -63.43 1 7 -1 101 400.451 6 ↓

Analogs

35877241
35877241

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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) 2.67 10.38 -41.46 0 7 -1 101 400.451 5 ↓
Hi High (pH 8-9.5) 3.25 10.06 -113.93 0 7 -2 107 399.443 5 ↓
Hi High (pH 8-9.5) 4.00 9.9 -60.08 1 7 -1 101 400.451 6 ↓

Analogs

35877241
35877241

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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) 2.67 10.6 -41.23 0 7 -1 101 400.451 5 ↓
Hi High (pH 8-9.5) 3.25 9.85 -114.31 0 7 -2 107 399.443 5 ↓
Hi High (pH 8-9.5) 4.00 10.81 -63.34 1 7 -1 101 400.451 6 ↓

Analogs

35877241
35877241

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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) 2.67 10.6 -41.6 0 7 -1 101 400.451 5 ↓
Hi High (pH 8-9.5) 3.25 9.87 -113.02 0 7 -2 107 399.443 5 ↓
Hi High (pH 8-9.5) 4.00 10.84 -62.38 1 7 -1 101 400.451 6 ↓

Analogs

25075859
25075859
5725
5725

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Popular Name: 3,3,6,6-tetramethyl-9-(3-nitrophenyl)-2,4,5,7,9,10-hexahydroacridine-1,8-dione 3,3,6,6-tetramethyl-9-(3-nitroph…

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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) 5.09 10.84 -51.1 0 6 -1 98 393.463 2 ↓
Mid Mid (pH 6-8) 4.67 1.3 -16.28 0 6 0 92 394.471 2 ↓
Mid Mid (pH 6-8) 4.67 2.5 -23.98 0 6 0 92 394.471 2 ↓

Analogs

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Popular Name: (4R,5Z)-5-[ethoxy(hydroxy)methylene]-2-methyl-4-(2-pyridyl)-6-(4-pyridylsulfanylmethyl)-4H-pyridine- (4R,5Z)-5-[ethoxy(hydroxy)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) 1.93 9.53 -38.57 0 6 -1 94 391.476 6 ↓
Mid Mid (pH 6-8) 2.68 9.87 -17.94 1 6 0 88 392.484 7 ↓

Analogs

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Popular Name: (4S,5Z)-5-[ethoxy(hydroxy)methylene]-2-methyl-4-(2-pyridyl)-6-(4-pyridylsulfanylmethyl)-4H-pyridine- (4S,5Z)-5-[ethoxy(hydroxy)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) 1.93 9.52 -38.65 0 6 -1 94 391.476 6 ↓
Mid Mid (pH 6-8) 2.68 9.89 -19.33 1 6 0 88 392.484 7 ↓

Analogs

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Popular Name: (4R,5Z)-6-(benzenesulfonylmethyl)-5-[ethoxy(hydroxy)methylene]-2-methyl-4-(2-pyridyl)-4H-pyridine-3- (4R,5Z)-6-(benzenesulfonylmethyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.66 7.91 -46.21 0 7 -1 115 422.486 6 ↓
Mid Mid (pH 6-8) 2.41 8.24 -22.84 1 7 0 109 423.494 7 ↓

Analogs

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Popular Name: (4S,5Z)-6-(benzenesulfonylmethyl)-5-[ethoxy(hydroxy)methylene]-2-methyl-4-(2-pyridyl)-4H-pyridine-3- (4S,5Z)-6-(benzenesulfonylmethyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.66 7.89 -46.18 0 7 -1 115 422.486 6 ↓
Mid Mid (pH 6-8) 2.41 8.21 -24.85 1 7 0 109 423.494 7 ↓

Analogs

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Popular Name: (4R,5Z)-5-[ethoxy(hydroxy)methylene]-2-methyl-6-(phenylsulfanylmethyl)-4-(3-pyridyl)-4H-pyridine-3-c (4R,5Z)-5-[ethoxy(hydroxy)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) 3.15 11.04 -34.7 0 5 -1 81 390.488 6 ↓

Analogs

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Popular Name: (4S,5Z)-5-[ethoxy(hydroxy)methylene]-2-methyl-6-(phenylsulfanylmethyl)-4-(3-pyridyl)-4H-pyridine-3-c (4S,5Z)-5-[ethoxy(hydroxy)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) 3.15 11.04 -34.62 0 5 -1 81 390.488 6 ↓

Analogs

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Popular Name: (4R,5Z)-4-(2-chlorophenyl)-5-[ethoxy(hydroxy)methylene]-2-methyl-6-(phenylsulfanylmethyl)-4H-pyridin (4R,5Z)-4-(2-chlorophenyl)-5-[et…

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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) 5.02 13.25 -35.13 0 4 -1 68 423.945 6 ↓
Mid Mid (pH 6-8) 5.77 14.04 -14.35 1 4 0 62 424.953 7 ↓

Analogs

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Popular Name: (4S,5Z)-4-(2-chlorophenyl)-5-[ethoxy(hydroxy)methylene]-2-methyl-6-(phenylsulfanylmethyl)-4H-pyridin (4S,5Z)-4-(2-chlorophenyl)-5-[et…

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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) 5.02 13.26 -35.13 0 4 -1 68 423.945 6 ↓
Mid Mid (pH 6-8) 5.77 14.05 -16.49 1 4 0 62 424.953 7 ↓

Analogs

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Popular Name: (4R,5Z)-5-[ethoxy(hydroxy)methylene]-6-[[(R)-(2-fluorophenyl)sulfinyl]methyl]-2-methyl-4-[2-(trifluo (4R,5Z)-5-[ethoxy(hydroxy)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) 3.76 11.34 -50.8 0 5 -1 86 491.486 7 ↓
Mid Mid (pH 6-8) 4.51 12.19 -22.38 1 5 0 79 492.494 8 ↓

Analogs

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Popular Name: (4S,5Z)-5-[ethoxy(hydroxy)methylene]-6-[[(R)-(2-fluorophenyl)sulfinyl]methyl]-2-methyl-4-[2-(trifluo (4S,5Z)-5-[ethoxy(hydroxy)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) 3.76 11.35 -47.87 0 5 -1 86 491.486 7 ↓
Mid Mid (pH 6-8) 4.51 12.12 -19.46 1 5 0 79 492.494 8 ↓

Analogs

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Popular Name: (4R,5Z)-5-[ethoxy(hydroxy)methylene]-6-[[(S)-(2-fluorophenyl)sulfinyl]methyl]-2-methyl-4-[2-(trifluo (4R,5Z)-5-[ethoxy(hydroxy)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) 3.76 11.24 -42.03 0 5 -1 86 491.486 7 ↓
Mid Mid (pH 6-8) 4.51 12 -27.14 1 5 0 79 492.494 8 ↓

Analogs

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Popular Name: (4S,5Z)-5-[ethoxy(hydroxy)methylene]-6-[[(S)-(2-fluorophenyl)sulfinyl]methyl]-2-methyl-4-[2-(trifluo (4S,5Z)-5-[ethoxy(hydroxy)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) 3.76 11.24 -43.88 0 5 -1 86 491.486 7 ↓
Mid Mid (pH 6-8) 4.51 12.02 -31.71 1 5 0 79 492.494 8 ↓

Analogs

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Popular Name: (4R,5Z)-5-[ethoxy(hydroxy)methylene]-2-methyl-6-[[(R)-o-tolylsulfinyl]methyl]-4-[2-(trifluoromethyl) (4R,5Z)-5-[ethoxy(hydroxy)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) 4.05 11.73 -46.44 0 5 -1 86 487.523 7 ↓
Mid Mid (pH 6-8) 4.80 12.55 -15.8 1 5 0 79 488.531 8 ↓

Analogs

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Popular Name: (4S,5Z)-5-[ethoxy(hydroxy)methylene]-2-methyl-6-[[(R)-o-tolylsulfinyl]methyl]-4-[2-(trifluoromethyl) (4S,5Z)-5-[ethoxy(hydroxy)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) 4.05 11.73 -43.8 0 5 -1 86 487.523 7 ↓
Mid Mid (pH 6-8) 4.80 12.5 -16.97 1 5 0 79 488.531 8 ↓

Analogs

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Popular Name: (4R,5Z)-5-[ethoxy(hydroxy)methylene]-2-methyl-6-[[(S)-o-tolylsulfinyl]methyl]-4-[2-(trifluoromethyl) (4R,5Z)-5-[ethoxy(hydroxy)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) 4.05 11.77 -43.77 0 5 -1 86 487.523 7 ↓
Mid Mid (pH 6-8) 4.80 12.53 -33.87 1 5 0 79 488.531 8 ↓

Analogs

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Popular Name: (4S,5Z)-5-[ethoxy(hydroxy)methylene]-2-methyl-6-[[(S)-o-tolylsulfinyl]methyl]-4-[2-(trifluoromethyl) (4S,5Z)-5-[ethoxy(hydroxy)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) 4.05 11.78 -46.52 0 5 -1 86 487.523 7 ↓
Mid Mid (pH 6-8) 4.80 12.55 -39.17 1 5 0 79 488.531 8 ↓

Analogs

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Popular Name: (4S,5Z)-4-[2-(difluoromethoxy)phenyl]-5-[ethoxy(hydroxy)methylene]-2-methyl-6-[[(R)-phenylsulfinyl]m (4S,5Z)-4-[2-(difluoromethoxy)ph…

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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) 3.36 10.13 -48.35 0 6 -1 95 471.505 8 ↓
Mid Mid (pH 6-8) 4.11 10.95 -19.38 1 6 0 88 472.513 9 ↓

Analogs

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Popular Name: (4R,5Z)-4-[2-(difluoromethoxy)phenyl]-5-[ethoxy(hydroxy)methylene]-2-methyl-6-[[(R)-phenylsulfinyl]m (4R,5Z)-4-[2-(difluoromethoxy)ph…

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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) 3.36 10.13 -47.29 0 6 -1 95 471.505 8 ↓
Mid Mid (pH 6-8) 4.11 10.9 -17.88 1 6 0 88 472.513 9 ↓

Analogs

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Popular Name: (4S,5Z)-4-[2-(difluoromethoxy)phenyl]-5-[ethoxy(hydroxy)methylene]-2-methyl-6-[[(S)-phenylsulfinyl]m (4S,5Z)-4-[2-(difluoromethoxy)ph…

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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) 3.36 10.13 -47.31 0 6 -1 95 471.505 8 ↓
Mid Mid (pH 6-8) 4.11 10.88 -35.13 1 6 0 88 472.513 9 ↓

Analogs

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Popular Name: (4R,5Z)-4-[2-(difluoromethoxy)phenyl]-5-[ethoxy(hydroxy)methylene]-2-methyl-6-[[(S)-phenylsulfinyl]m (4R,5Z)-4-[2-(difluoromethoxy)ph…

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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) 3.36 10.13 -48.45 0 6 -1 95 471.505 8 ↓
Mid Mid (pH 6-8) 4.11 10.91 -37.26 1 6 0 88 472.513 9 ↓

Analogs

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Popular Name: (4R,5Z)-5-[ethoxy(hydroxy)methylene]-2-methyl-4-(2-pyridyl)-6-(4-pyridylsulfonylmethyl)-4H-pyridine- (4R,5Z)-5-[ethoxy(hydroxy)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) 0.37 6.13 -44.26 0 8 -1 128 423.474 6 ↓

Analogs

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Popular Name: (4S,5Z)-5-[ethoxy(hydroxy)methylene]-2-methyl-4-(2-pyridyl)-6-(4-pyridylsulfonylmethyl)-4H-pyridine- (4S,5Z)-5-[ethoxy(hydroxy)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) 0.37 6.12 -44.36 0 8 -1 128 423.474 6 ↓

Analogs

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Popular Name: (4R,5Z)-5-[ethoxy(hydroxy)methylene]-2-methyl-4-(o-tolyl)-6-(4-pyridylsulfanylmethyl)-4H-pyridine-3- (4R,5Z)-5-[ethoxy(hydroxy)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 11.59 -33.66 0 5 -1 81 404.515 6 ↓
Mid Mid (pH 6-8) 4.25 12.34 -13.85 1 5 0 75 405.523 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5Z)-5-[ethoxy(hydroxy)methylene]-2-methyl-4-(o-tolyl)-6-(4-pyridylsulfanylmethyl)-4H-pyridine-3- (4S,5Z)-5-[ethoxy(hydroxy)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 11.6 -34.19 0 5 -1 81 404.515 6 ↓
Mid Mid (pH 6-8) 4.25 12.36 -15.34 1 5 0 75 405.523 7 ↓

Analogs

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Popular Name: (4R,5Z)-5-[ethoxy(hydroxy)methylene]-6-[(2-fluorophenyl)sulfonylmethyl]-2-methyl-4-[2-(trifluorometh (4R,5Z)-5-[ethoxy(hydroxy)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) 4.23 10.19 -45.44 0 6 -1 103 507.485 7 ↓
Mid Mid (pH 6-8) 4.98 10.98 -19.57 1 6 0 96 508.493 8 ↓

Analogs

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Popular Name: (4S,5Z)-5-[ethoxy(hydroxy)methylene]-6-[(2-fluorophenyl)sulfonylmethyl]-2-methyl-4-[2-(trifluorometh (4S,5Z)-5-[ethoxy(hydroxy)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) 4.23 10.19 -45.05 0 6 -1 103 507.485 7 ↓
Mid Mid (pH 6-8) 4.98 10.94 -24.05 1 6 0 96 508.493 8 ↓

Analogs

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Popular Name: (4S,5Z)-5-[hydroxy(2-hydroxyethoxy)methylene]-2-methyl-6-(phenylsulfanylmethyl)-4-[2-(trifluoromethy (4S,5Z)-5-[hydroxy(2-hydroxyetho…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.14 10.64 -38.23 1 5 -1 89 473.496 8 ↓
Mid Mid (pH 6-8) 4.89 11.29 -21.8 2 5 0 82 474.504 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5Z)-5-[hydroxy(2-hydroxyethoxy)methylene]-2-methyl-6-(phenylsulfanylmethyl)-4-[2-(trifluoromethy (4R,5Z)-5-[hydroxy(2-hydroxyetho…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.14 10.64 -38.7 1 5 -1 89 473.496 8 ↓
Mid Mid (pH 6-8) 4.89 11.29 -17.74 2 5 0 82 474.504 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5Z)-5-[ethoxy(hydroxy)methylene]-2-methyl-6-(o-tolylsulfonylmethyl)-4-[2-(trifluoromethyl)phenyl (4R,5Z)-5-[ethoxy(hydroxy)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) 4.51 10.79 -43.07 0 6 -1 103 503.522 7 ↓
Mid Mid (pH 6-8) 5.27 11.59 -21.6 1 6 0 96 504.53 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5Z)-5-[ethoxy(hydroxy)methylene]-2-methyl-6-(o-tolylsulfonylmethyl)-4-[2-(trifluoromethyl)phenyl (4S,5Z)-5-[ethoxy(hydroxy)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) 4.51 10.79 -43.43 0 6 -1 103 503.522 7 ↓
Mid Mid (pH 6-8) 5.27 11.53 -27.2 1 6 0 96 504.53 8 ↓

Analogs

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Popular Name: (4R,5Z)-5-[ethoxy(hydroxy)methylene]-2-methyl-4-(3-nitrophenyl)-6-[[(R)-phenylsulfinyl]methyl]-4H-py (4R,5Z)-5-[ethoxy(hydroxy)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) 3.21 11.16 -47.12 0 8 -1 131 450.496 7 ↓
Mid Mid (pH 6-8) 3.96 11.99 -21.28 1 8 0 125 451.504 8 ↓

Parameters Provided:

ring.id = 42258
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 = 42258 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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