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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

968223
968223
3591028
3591028
4096940
4096940
4096941
4096941
4096942
4096942

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Popular Name: LEUCOCYANIDIN LEUCOCYANIDIN

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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) 0.38 -10.99 -12.73 6 7 0 130 306.27 1 ↓

Analogs

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Popular Name: 5-chroman-6-ylpyridine-3-carboxylic 5-chroman-6-ylpyridine-3-carboxylic

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.76 7.3 -48.19 0 4 -1 62 254.265 2 ↓
Lo Low (pH 4.5-6) 2.76 7.75 -47.33 1 4 0 63 255.273 2 ↓

Analogs

7450023
7450023

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Popular Name: (4-azepan-1-ylcarbonyl-1-piperidyl)-(6-chlorochroman-3-yl)-methanone (4-azepan-1-ylcarbonyl-1-piperid…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.90 -0.45 -15.88 0 5 0 49 404.938 2 ↓

Analogs

7450018
7450018

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Popular Name: (4-azepan-1-ylcarbonyl-1-piperidyl)-(6-chlorochroman-3-yl)-methanone (4-azepan-1-ylcarbonyl-1-piperid…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.90 -0.42 -15.72 0 5 0 49 404.938 2 ↓

Analogs

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Popular Name: N1-[(4R)-chroman-4-yl]-4-methyl-benzene-1,3-diamine N1-[(4R)-chroman-4-yl]-4-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) 3.38 5.29 -5.2 3 3 0 47 254.333 2 ↓

Analogs

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Popular Name: N1-[(4S)-chroman-4-yl]-4-methyl-benzene-1,3-diamine N1-[(4S)-chroman-4-yl]-4-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) 3.38 5.29 -5.2 3 3 0 47 254.333 2 ↓

Analogs

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Popular Name: (3S,4S)-3-(benzenesulfonyl)chroman-4-amine (3S,4S)-3-(benzenesulfonyl)chrom…

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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) -0.22 3.12 -10.1 2 4 0 69 289.356 2 ↓
Mid Mid (pH 6-8) -0.22 3.43 -45.21 3 4 1 71 290.364 2 ↓

Analogs

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Popular Name: (3R,4S)-3-(benzenesulfonyl)chroman-4-amine (3R,4S)-3-(benzenesulfonyl)chrom…

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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) -0.22 2.95 -10.11 2 4 0 69 289.356 2 ↓
Mid Mid (pH 6-8) -0.22 3.25 -48.33 3 4 1 71 290.364 2 ↓

Analogs

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Popular Name: (3S,4R)-3-(benzenesulfonyl)chroman-4-amine (3S,4R)-3-(benzenesulfonyl)chrom…

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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) -0.22 2.62 -11.05 2 4 0 69 289.356 2 ↓
Mid Mid (pH 6-8) -0.22 3.19 -48.4 3 4 1 71 290.364 2 ↓

Analogs

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Popular Name: (3R,4R)-3-(benzenesulfonyl)chroman-4-amine (3R,4R)-3-(benzenesulfonyl)chrom…

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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) -0.22 3.06 -10.71 2 4 0 69 289.356 2 ↓
Mid Mid (pH 6-8) -0.22 3.39 -45.27 3 4 1 71 290.364 2 ↓

Analogs

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Popular Name: (3R,4R)-3-(benzenesulfonyl)-N-methyl-chroman-4-amine (3R,4R)-3-(benzenesulfonyl)-N-me…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.03 5.03 -39.97 2 4 1 60 304.391 3 ↓
Mid Mid (pH 6-8) 2.03 3.76 -10.22 1 4 0 55 303.383 3 ↓

Analogs

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Popular Name: (3R,4S)-3-(benzenesulfonyl)-N-methyl-chroman-4-amine (3R,4S)-3-(benzenesulfonyl)-N-me…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.03 4.74 -42.86 2 4 1 60 304.391 3 ↓
Mid Mid (pH 6-8) 2.03 3.54 -8.96 1 4 0 55 303.383 3 ↓

Analogs

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Popular Name: (3S,4R)-3-(benzenesulfonyl)-N-methyl-chroman-4-amine (3S,4R)-3-(benzenesulfonyl)-N-me…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.03 4.68 -42.86 2 4 1 60 304.391 3 ↓
Mid Mid (pH 6-8) 2.03 3.15 -10.59 1 4 0 55 303.383 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-3-(benzenesulfonyl)-N-methyl-chroman-4-amine (3S,4S)-3-(benzenesulfonyl)-N-me…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.03 5.08 -39.94 2 4 1 60 304.391 3 ↓
Mid Mid (pH 6-8) 2.03 4.26 -10.21 1 4 0 55 303.383 3 ↓

Analogs

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Popular Name: (3R,4S)-3-(benzenesulfonyl)chroman-4-ol (3R,4S)-3-(benzenesulfonyl)chrom…

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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) 1.48 3.35 -12.56 1 4 0 64 290.34 2 ↓

Analogs

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Popular Name: (3S,4S)-3-(benzenesulfonyl)chroman-4-ol (3S,4S)-3-(benzenesulfonyl)chrom…

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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) 1.48 2.57 -12.64 1 4 0 64 290.34 2 ↓

Analogs

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Popular Name: (3R,4R)-3-(benzenesulfonyl)chroman-4-ol (3R,4R)-3-(benzenesulfonyl)chrom…

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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) 1.48 2.51 -12.69 1 4 0 64 290.34 2 ↓

Analogs

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Popular Name: (3S,4R)-3-(benzenesulfonyl)chroman-4-ol (3S,4R)-3-(benzenesulfonyl)chrom…

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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) 1.48 3.24 -12.64 1 4 0 64 290.34 2 ↓

Analogs

42877526
42877526

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Popular Name: N7-[(1S,2R)-1-benzyl-3-(cyclopropylamino)-2-hydroxy-propyl]-N5-[(1R)-1-phenylethyl]chromane-5,7-dica N7-[(1S,2R)-1-benzyl-3-(cyclopro…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BACE1-1-E Beta-secretase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 63 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE1_HUMAN P56817 Beta-secretase 1, Human 63 0.26 Binding ≤ 1μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 63 0.26 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.05 9.9 -53.19 5 7 1 104 528.673 11 ↓

Analogs

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Popular Name: N-[(4R)-chroman-4-yl]-3-isopropyl-2,4-dioxo-1H-quinazoline-7-carboxamide N-[(4R)-chroman-4-yl]-3-isopropy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.43 6.42 -14.95 2 7 0 93 379.416 3 ↓
Hi High (pH 8-9.5) 1.88 5.31 -45.94 1 7 -1 96 378.408 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4S)-chroman-4-yl]-3-isopropyl-2,4-dioxo-1H-quinazoline-7-carboxamide N-[(4S)-chroman-4-yl]-3-isopropy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.43 6.42 -14.94 2 7 0 93 379.416 3 ↓
Hi High (pH 8-9.5) 1.88 5.31 -45.95 1 7 -1 96 378.408 3 ↓

Analogs

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Popular Name: N-[(4R)-chroman-4-yl]-2-(2-isopropylthiazol-4-yl)acetamide N-[(4R)-chroman-4-yl]-2-(2-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) 1.98 6.23 -13.9 1 4 0 51 316.426 4 ↓

Analogs

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Popular Name: N-[(4S)-chroman-4-yl]-2-(2-isopropylthiazol-4-yl)acetamide N-[(4S)-chroman-4-yl]-2-(2-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) 1.98 6.23 -13.31 1 4 0 51 316.426 4 ↓

Analogs

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Popular Name: (2S)-N-[(4R)-chroman-4-yl]-2-[(3-methoxyphenyl)methoxy]propanamide (2S)-N-[(4R)-chroman-4-yl]-2-[(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) 2.21 7.48 -16.14 1 5 0 57 341.407 6 ↓

Analogs

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Popular Name: (2R)-N-[(4R)-chroman-4-yl]-2-[(3-methoxyphenyl)methoxy]propanamide (2R)-N-[(4R)-chroman-4-yl]-2-[(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) 2.21 7.48 -16.88 1 5 0 57 341.407 6 ↓

Analogs

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Popular Name: (2S)-N-[(4S)-chroman-4-yl]-2-[(3-methoxyphenyl)methoxy]propanamide (2S)-N-[(4S)-chroman-4-yl]-2-[(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) 2.21 7.53 -16.89 1 5 0 57 341.407 6 ↓

Analogs

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Popular Name: (2R)-N-[(4S)-chroman-4-yl]-2-[(3-methoxyphenyl)methoxy]propanamide (2R)-N-[(4S)-chroman-4-yl]-2-[(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) 2.21 7.46 -16.17 1 5 0 57 341.407 6 ↓

Analogs

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Popular Name: N-[(4R)-chroman-4-yl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide N-[(4R)-chroman-4-yl]-4-[3-(4-fl…

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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) 2.86 7.41 -17.52 1 6 0 77 381.407 6 ↓

Analogs

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Popular Name: N-[(4S)-chroman-4-yl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide N-[(4S)-chroman-4-yl]-4-[3-(4-fl…

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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) 2.86 7.4 -17.51 1 6 0 77 381.407 6 ↓

Analogs

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Popular Name: 4-chloro-N-[(4R)-chroman-4-yl]-2-iodo-benzamide 4-chloro-N-[(4R)-chroman-4-yl]-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) 3.64 8.04 -8.44 1 3 0 38 413.642 2 ↓

Analogs

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Popular Name: 4-chloro-N-[(4S)-chroman-4-yl]-2-iodo-benzamide 4-chloro-N-[(4S)-chroman-4-yl]-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) 3.64 8.04 -8.46 1 3 0 38 413.642 2 ↓

Analogs

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Popular Name: 7-bromo-N-[(4R)-chroman-4-yl]benzofuran-2-carboxamide 7-bromo-N-[(4R)-chroman-4-yl]ben…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.28 7.48 -9.16 1 4 0 51 372.218 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-bromo-N-[(4S)-chroman-4-yl]benzofuran-2-carboxamide 7-bromo-N-[(4S)-chroman-4-yl]ben…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.28 7.48 -9.17 1 4 0 51 372.218 2 ↓

Analogs

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Popular Name: (2R)-2-(2-bromo-4-fluoro-phenoxy)-N-[[(3R)-chroman-3-yl]methyl]propanamide (2R)-2-(2-bromo-4-fluoro-phenoxy…

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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) 4.41 9.18 -14.33 1 4 0 48 408.267 5 ↓

Analogs

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Popular Name: (2S)-2-(2-bromo-4-fluoro-phenoxy)-N-[[(3R)-chroman-3-yl]methyl]propanamide (2S)-2-(2-bromo-4-fluoro-phenoxy…

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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) 4.41 9.18 -14.32 1 4 0 48 408.267 5 ↓

Analogs

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Popular Name: (2R)-2-(2-bromo-4-fluoro-phenoxy)-N-[[(3S)-chroman-3-yl]methyl]propanamide (2R)-2-(2-bromo-4-fluoro-phenoxy…

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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) 4.41 9.18 -14.29 1 4 0 48 408.267 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(2-bromo-4-fluoro-phenoxy)-N-[[(3S)-chroman-3-yl]methyl]propanamide (2S)-2-(2-bromo-4-fluoro-phenoxy…

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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) 4.41 9.18 -14.32 1 4 0 48 408.267 5 ↓

Analogs

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Popular Name: 4-chloro-N-[[(3R)-chroman-3-yl]methyl]-2-iodo-benzamide 4-chloro-N-[[(3R)-chroman-3-yl]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) 4.86 8.85 -10.06 1 3 0 38 427.669 3 ↓

Analogs

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Popular Name: 4-chloro-N-[[(3S)-chroman-3-yl]methyl]-2-iodo-benzamide 4-chloro-N-[[(3S)-chroman-3-yl]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) 4.86 8.86 -10.07 1 3 0 38 427.669 3 ↓

Analogs

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Popular Name: (3S,4S)-N3-(3-methoxypropyl)-N3-methyl-chromane-3,4-diamine (3S,4S)-N3-(3-methoxypropyl)-N3-…

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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) -0.43 2.25 -42.18 3 4 1 49 251.35 5 ↓
Mid Mid (pH 6-8) -0.43 3.92 -39.05 3 4 1 49 251.35 5 ↓
Mid Mid (pH 6-8) -0.43 1.97 -4.72 2 4 0 48 250.342 5 ↓

Analogs

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Popular Name: (3R,4S)-N3-(3-methoxypropyl)-N3-methyl-chromane-3,4-diamine (3R,4S)-N3-(3-methoxypropyl)-N3-…

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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) -0.43 1.62 -44.45 3 4 1 49 251.35 5 ↓
Mid Mid (pH 6-8) -0.43 1.32 -4.85 2 4 0 48 250.342 5 ↓
Mid Mid (pH 6-8) -0.43 3.53 -40 3 4 1 49 251.35 5 ↓

Analogs

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Popular Name: (3R,4R)-N4-ethyl-N3-(3-methoxypropyl)-N3-methyl-chromane-3,4-diamine (3R,4R)-N4-ethyl-N3-(3-methoxypr…

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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) 2.20 4.8 -35.95 2 4 1 38 279.404 7 ↓
Mid Mid (pH 6-8) 2.20 5.59 -39.99 2 4 1 35 279.404 7 ↓
Mid Mid (pH 6-8) 2.20 3.97 -4.24 1 4 0 34 278.396 7 ↓

Analogs

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Popular Name: (3R,4S)-N4-ethyl-N3-(3-methoxypropyl)-N3-methyl-chromane-3,4-diamine (3R,4S)-N4-ethyl-N3-(3-methoxypr…

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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) 2.20 6.09 -37.07 2 4 1 38 279.404 7 ↓
Mid Mid (pH 6-8) 2.20 2.77 -4.16 1 4 0 34 278.396 7 ↓
Mid Mid (pH 6-8) 2.20 5.03 -39.96 2 4 1 35 279.404 7 ↓

Analogs

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Popular Name: (3S,4R)-N4-ethyl-N3-(3-methoxypropyl)-N3-methyl-chromane-3,4-diamine (3S,4R)-N4-ethyl-N3-(3-methoxypr…

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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) 2.20 5.88 -37.11 2 4 1 38 279.404 7 ↓
Mid Mid (pH 6-8) 2.20 4.07 -3.49 1 4 0 34 278.396 7 ↓
Mid Mid (pH 6-8) 2.20 4.85 -37.09 2 4 1 35 279.404 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-N4-ethyl-N3-(3-methoxypropyl)-N3-methyl-chromane-3,4-diamine (3S,4S)-N4-ethyl-N3-(3-methoxypr…

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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) 2.20 4.8 -35.95 2 4 1 38 279.404 7 ↓
Mid Mid (pH 6-8) 2.20 5.7 -36.02 2 4 1 35 279.404 7 ↓
Mid Mid (pH 6-8) 2.20 3.3 -3.68 1 4 0 34 278.396 7 ↓

Analogs

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Popular Name: (3R,4R)-N3-(3-methoxypropyl)-N3,N4-dimethyl-chromane-3,4-diamine (3R,4R)-N3-(3-methoxypropyl)-N3,…

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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 3.89 -37.14 2 4 1 38 265.377 6 ↓
Mid Mid (pH 6-8) 1.82 3.03 -4.44 1 4 0 34 264.369 6 ↓
Mid Mid (pH 6-8) 1.82 4.73 -40.07 2 4 1 35 265.377 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-N3-(3-methoxypropyl)-N3,N4-dimethyl-chromane-3,4-diamine (3R,4S)-N3-(3-methoxypropyl)-N3,…

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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 5.22 -39.12 2 4 1 38 265.377 6 ↓
Mid Mid (pH 6-8) 1.82 1.84 -4.37 1 4 0 34 264.369 6 ↓
Mid Mid (pH 6-8) 1.82 4.1 -39.76 2 4 1 35 265.377 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4R)-N3-(3-methoxypropyl)-N3,N4-dimethyl-chromane-3,4-diamine (3S,4R)-N3-(3-methoxypropyl)-N3,…

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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 5.02 -39.1 2 4 1 38 265.377 6 ↓
Mid Mid (pH 6-8) 1.82 3.17 -3.72 1 4 0 34 264.369 6 ↓
Mid Mid (pH 6-8) 1.82 3.94 -36.96 2 4 1 35 265.377 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-N3-(3-methoxypropyl)-N3,N4-dimethyl-chromane-3,4-diamine (3S,4S)-N3-(3-methoxypropyl)-N3,…

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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 3.96 -37.71 2 4 1 38 265.377 6 ↓
Mid Mid (pH 6-8) 1.82 2.4 -3.87 1 4 0 34 264.369 6 ↓
Mid Mid (pH 6-8) 1.82 4.81 -35.75 2 4 1 35 265.377 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4R)-N3-(3-methoxypropyl)-N3-methyl-N4-propyl-chromane-3,4-diamine (3R,4R)-N3-(3-methoxypropyl)-N3-…

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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) 2.70 5.47 -35.76 2 4 1 38 293.431 8 ↓
Mid Mid (pH 6-8) 2.70 4.71 -4.13 1 4 0 34 292.423 8 ↓
Mid Mid (pH 6-8) 2.70 6.39 -40.67 2 4 1 35 293.431 8 ↓

Parameters Provided:

ring.id = 301
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 = 301 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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