UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1R,5S)-3-(4-ethoxybenzofuran-2-yl)-8-isopropyl-8-azabicyclo[3.2.1]oct-2-ene (1R,5S)-3-(4-ethoxybenzofuran-2-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.33 10.79 -34.2 1 3 1 27 312.433 4 ↓
Hi High (pH 8-9.5) 4.33 8.62 -6.57 0 3 0 26 311.425 4 ↓

Analogs

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Popular Name: (1S,5R)-3-(4-ethoxybenzofuran-2-yl)-8-isopropyl-8-azabicyclo[3.2.1]oct-2-ene (1S,5R)-3-(4-ethoxybenzofuran-2-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.33 10.79 -33.88 1 3 1 27 312.433 4 ↓
Hi High (pH 8-9.5) 4.33 8.62 -6.71 0 3 0 26 311.425 4 ↓

Analogs

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Popular Name: 5-ethyl-2-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]-7-propoxy-quinoline 5-ethyl-2-[(1R,5S)-8-methyl-8-az…

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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) 4.84 11.63 -38.98 1 3 1 27 337.487 5 ↓
Hi High (pH 8-9.5) 4.84 9.23 -7.41 0 3 0 25 336.479 5 ↓
Lo Low (pH 4.5-6) 4.84 11.86 -86.22 2 3 2 28 338.495 5 ↓

Analogs

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Popular Name: 5-ethyl-2-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]-7-propoxy-quinoline 5-ethyl-2-[(1S,5R)-8-methyl-8-az…

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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) 4.84 11.62 -38.64 1 3 1 27 337.487 5 ↓
Hi High (pH 8-9.5) 4.84 9.22 -7.48 0 3 0 25 336.479 5 ↓
Lo Low (pH 4.5-6) 4.84 11.86 -86.06 2 3 2 28 338.495 5 ↓

Analogs

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Popular Name: 2-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-3-en-3-yl]quinoxaline 2-[(1S,5R)-8-methyl-8-azabicyclo…

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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) 2.74 7.25 -39.65 1 3 1 30 252.341 1 ↓
Hi High (pH 8-9.5) 2.74 4.9 -8 0 3 0 29 251.333 1 ↓

Analogs

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Popular Name: 3-[(1R,5S)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-5-cyclopropyl-1,2-benzoxazole 3-[(1R,5S)-8-azabicyclo[3.2.1]oc…

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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) 2.82 8.13 -47.95 2 3 1 43 267.352 2 ↓
Hi High (pH 8-9.5) 2.82 6.83 -7.21 1 3 0 38 266.344 2 ↓

Analogs

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Popular Name: 3-[(1S,5R)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-5-cyclopropyl-1,2-benzoxazole 3-[(1S,5R)-8-azabicyclo[3.2.1]oc…

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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) 2.82 8.13 -47.95 2 3 1 43 267.352 2 ↓
Hi High (pH 8-9.5) 2.82 6.91 -8.03 1 3 0 38 266.344 2 ↓

Analogs

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Popular Name: 4,5-dichloro-2-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-3-en-3-yl]-1H-benzimidazole 4,5-dichloro-2-[(1S,5R)-8-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 8.73 -39.72 2 3 1 33 309.22 1 ↓
Mid Mid (pH 6-8) 3.56 6.37 -9.01 1 3 0 32 308.212 1 ↓
Mid Mid (pH 6-8) 3.56 6.37 -5.28 1 3 0 32 308.212 1 ↓

Analogs

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Popular Name: (1S,5R)-8-butyl-3-(7-ethylbenzofuran-3-yl)-8-azabicyclo[3.2.1]oct-3-ene (1S,5R)-8-butyl-3-(7-ethylbenzof…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.26 12.92 -36.37 1 2 1 18 310.461 5 ↓
Hi High (pH 8-9.5) 5.26 10.69 -4.43 0 2 0 16 309.453 5 ↓

Analogs

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Popular Name: 1-(benzenesulfonyl)-2-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-3-en-3-yl]indole 1-(benzenesulfonyl)-2-[(1S,5R)-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) 4.14 11.19 -40.85 1 4 1 44 379.505 3 ↓
Hi High (pH 8-9.5) 4.14 8.8 -11.08 0 4 0 42 378.497 3 ↓

Analogs

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Popular Name: (1S,5R)-8-ethyl-3-(4-nitrobenzothiophen-3-yl)-8-azabicyclo[3.2.1]oct-3-ene (1S,5R)-8-ethyl-3-(4-nitrobenzot…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.89 11.48 -27.99 1 4 1 50 315.418 3 ↓
Hi High (pH 8-9.5) 3.89 9.84 -8.72 0 4 0 49 314.41 3 ↓

Analogs

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Popular Name: 5-fluoro-2-[(1S,5R)-8-isobutyl-8-azabicyclo[3.2.1]oct-3-en-3-yl]-1,3-benzothiazole 5-fluoro-2-[(1S,5R)-8-isobutyl-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) 4.13 10.68 -38.48 1 2 1 17 317.453 3 ↓
Mid Mid (pH 6-8) 4.13 8.74 -5.63 0 2 0 16 316.445 3 ↓

Analogs

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Popular Name: 2-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-3-en-3-yl]-4H-quinoxalin-6-one 2-[(1S,5R)-8-methyl-8-azabicyclo…

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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) 2.24 4.4 -41.54 2 4 1 50 268.34 1 ↓
Hi High (pH 8-9.5) 2.24 2.05 -8.4 1 4 0 49 267.332 1 ↓
Hi High (pH 8-9.5) 2.24 5.17 -70.96 1 4 0 53 267.332 1 ↓

Analogs

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Popular Name: 7-chloro-5-methyl-4-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]quinoline 7-chloro-5-methyl-4-[(1R,5S)-8-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) 3.97 9.51 -44.06 1 2 1 17 299.825 1 ↓
Hi High (pH 8-9.5) 3.97 7.12 -5.1 0 2 0 16 298.817 1 ↓

Analogs

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Popular Name: 7-chloro-5-methyl-4-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]quinoline 7-chloro-5-methyl-4-[(1S,5R)-8-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) 3.97 9.94 -43.33 1 2 1 17 299.825 1 ↓
Hi High (pH 8-9.5) 3.97 7.81 -4.81 0 2 0 16 298.817 1 ↓

Analogs

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Popular Name: 2-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-3-en-3-yl]-1H-indole 2-[(1S,5R)-8-methyl-8-azabicyclo…

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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) 3.17 8.83 -37.36 2 2 1 20 239.342 1 ↓
Hi High (pH 8-9.5) 3.17 6.46 -4.05 1 2 0 19 238.334 1 ↓

Analogs

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Popular Name: 3-[(1S,5R)-8-tert-butyl-8-azabicyclo[3.2.1]oct-3-en-3-yl]-1,2-benzothiazol-5-ol 3-[(1S,5R)-8-tert-butyl-8-azabic…

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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) 4.06 6.97 -36.38 2 3 1 38 315.462 2 ↓
Hi High (pH 8-9.5) 4.06 4.93 -7.4 1 3 0 36 314.454 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) 4.34 11.44 -9.35 0 3 0 30 307.393 3 ↓

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) 4.34 11.45 -8.85 0 3 0 30 307.393 3 ↓

Analogs

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Popular Name: (1S,5R)-3-(6-chlorobenzothiophen-3-yl)-8-methyl-8-azabicyclo[3.2.1]oct-3-ene (1S,5R)-3-(6-chlorobenzothiophen…

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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) 4.26 10.76 -37.47 1 1 1 4 290.839 1 ↓
Hi High (pH 8-9.5) 4.26 8.38 -2.56 0 1 0 3 289.831 1 ↓

Analogs

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Popular Name: (1S,5R)-3-(5-chlorobenzothiophen-2-yl)-8-methyl-8-azabicyclo[3.2.1]oct-3-ene (1S,5R)-3-(5-chlorobenzothiophen…

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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) 4.57 10.99 -36.61 1 1 1 4 290.839 1 ↓
Mid Mid (pH 6-8) 4.57 8.62 -3.03 0 1 0 3 289.831 1 ↓

Analogs

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Popular Name: 4-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-3-en-3-yl]isoquinoline 4-[(1S,5R)-8-methyl-8-azabicyclo…

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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) 2.80 9.31 -36.79 1 2 1 17 251.353 1 ↓
Hi High (pH 8-9.5) 2.80 6.92 -5.23 0 2 0 16 250.345 1 ↓
Lo Low (pH 4.5-6) 2.80 9.77 -83.21 2 2 2 19 252.361 1 ↓

Analogs

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Popular Name: (1S,5R)-3-(4-chlorobenzothiophen-2-yl)-8-methyl-8-azabicyclo[3.2.1]oct-3-ene (1S,5R)-3-(4-chlorobenzothiophen…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.54 10.96 -35.81 1 1 1 4 290.839 1 ↓
Mid Mid (pH 6-8) 4.54 8.59 -4.33 0 1 0 3 289.831 1 ↓

Analogs

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Popular Name: 6-fluoro-5-methoxy-3-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-3-en-3-yl]isoquinoline 6-fluoro-5-methoxy-3-[(1S,5R)-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) 3.40 8.86 -37.92 1 3 1 27 299.369 2 ↓
Hi High (pH 8-9.5) 3.40 6.5 -7.93 0 3 0 25 298.361 2 ↓

Analogs

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Popular Name: 5,6-difluoro-3-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-3-en-3-yl]quinoline 5,6-difluoro-3-[(1S,5R)-8-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) 3.23 9.4 -39.5 1 2 1 17 287.333 1 ↓
Hi High (pH 8-9.5) 3.23 7.04 -4.53 0 2 0 16 286.325 1 ↓

Analogs

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Popular Name: 6-cyclohexyl-4-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-3-en-3-yl]isoquinoline 6-cyclohexyl-4-[(1S,5R)-8-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) 5.14 13.08 -36.61 1 2 1 17 333.499 2 ↓
Hi High (pH 8-9.5) 5.14 10.69 -4.49 0 2 0 16 332.491 2 ↓
Lo Low (pH 4.5-6) 5.14 13.54 -85.25 2 2 2 19 334.507 2 ↓

Analogs

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Popular Name: 2-[(1S,5R)-8-propyl-8-azabicyclo[3.2.1]oct-3-en-3-yl]-1H-indole-4-carbonitrile 2-[(1S,5R)-8-propyl-8-azabicyclo…

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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) 3.75 10.59 -41.36 2 3 1 44 292.406 3 ↓
Hi High (pH 8-9.5) 3.75 8.36 -7.14 1 3 0 43 291.398 3 ↓

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) 6.25 15.43 -12.71 1 7 0 79 605.106 7 ↓

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) 6.00 13.35 -19.94 1 6 0 70 583.434 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) 6.75 15.81 -11.78 1 6 0 68 568.567 9 ↓

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) 5.72 15.36 -16.33 1 9 0 114 527.577 9 ↓

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) 6.15 15.14 -12.58 1 7 0 81 572.555 9 ↓

Analogs

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Popular Name: 3-methyl-5-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3-en-4-yl]isoxazole 3-methyl-5-[(1R,5S)-8-methyl-8-a…

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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) 1.65 6.64 -38.66 1 3 1 30 205.281 1 ↓
Hi High (pH 8-9.5) 1.65 4.26 -6.25 0 3 0 29 204.273 1 ↓

Parameters Provided:

ring.id = 198143
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 = 198143 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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