UCSF
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Popular Name: [(3S)-3-[(2R)-2-ethylpyrrolidin-1-yl]-1,1-dioxo-thian-3-yl]methanamine [(3S)-3-[(2R)-2-ethylpyrrolidin-…

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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) 0.28 0.28 -50.67 3 4 1 65 261.411 3 ↓
Mid Mid (pH 6-8) 0.28 1.97 -129.71 4 4 2 66 262.419 3 ↓
Mid Mid (pH 6-8) 0.28 -0.37 -9.72 2 4 0 63 260.403 3 ↓

Analogs

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Popular Name: [(3S)-3-[(2S)-2-ethylpyrrolidin-1-yl]-1,1-dioxo-thian-3-yl]methanamine [(3S)-3-[(2S)-2-ethylpyrrolidin-…

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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) 0.28 -0.27 -50.01 3 4 1 65 261.411 3 ↓
Mid Mid (pH 6-8) 0.28 1.28 -40.12 3 4 1 65 261.411 3 ↓
Mid Mid (pH 6-8) 0.28 1.74 -123.53 4 4 2 66 262.419 3 ↓

Analogs

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Popular Name: 1-[(2S)-1-[(3S)-3-(aminomethyl)-1,1-dioxo-thian-3-yl]pyrrolidin-2-yl]-N,N-dimethyl-methanamine 1-[(2S)-1-[(3S)-3-(aminomethyl)-…

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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) -0.57 2.5 -118.36 4 5 2 69 291.461 4 ↓
Hi High (pH 8-9.5) -0.57 -1.81 -9.23 2 5 0 67 289.445 4 ↓
Hi High (pH 8-9.5) -0.57 1.47 -44.54 3 5 1 68 290.453 4 ↓

Analogs

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Popular Name: 1-[(2R)-1-[(3S)-3-(aminomethyl)-1,1-dioxo-thian-3-yl]pyrrolidin-2-yl]-N,N-dimethyl-methanamine 1-[(2R)-1-[(3S)-3-(aminomethyl)-…

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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) -0.57 1.04 -116.71 4 5 2 69 291.461 4 ↓
Hi High (pH 8-9.5) -0.57 -1.13 -8.89 2 5 0 67 289.445 4 ↓
Hi High (pH 8-9.5) -0.57 -0.94 -50.04 3 5 1 68 290.453 4 ↓

Analogs

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Popular Name: (3R)-1-[(3S)-3-(aminomethyl)-1,1-dioxo-thian-3-yl]-N,N-dimethyl-pyrrolidin-3-amine (3R)-1-[(3S)-3-(aminomethyl)-1,1…

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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) -0.84 -0.03 -109.12 4 5 2 69 277.434 3 ↓
Hi High (pH 8-9.5) -0.84 -3.18 -10.43 2 5 0 67 275.418 3 ↓
Mid Mid (pH 6-8) -0.84 -2.43 -45.24 3 5 1 68 276.426 3 ↓

Analogs

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Popular Name: (3S)-1-[(3S)-3-(aminomethyl)-1,1-dioxo-thian-3-yl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[(3S)-3-(aminomethyl)-1,1…

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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) -0.84 -0.07 -119.81 4 5 2 69 277.434 3 ↓
Hi High (pH 8-9.5) -0.84 -2.74 -9.27 2 5 0 67 275.418 3 ↓
Mid Mid (pH 6-8) -0.84 -2.46 -49.89 3 5 1 68 276.426 3 ↓

Analogs

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Popular Name: (3R)-1-[(3S)-3-(aminomethyl)-1,1-dioxo-thian-3-yl]-N,N-diethyl-pyrrolidin-3-amine (3R)-1-[(3S)-3-(aminomethyl)-1,1…

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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) -0.09 0.98 -109.12 4 5 2 69 305.488 5 ↓
Hi High (pH 8-9.5) -0.09 -1.85 -9.34 2 5 0 67 303.472 5 ↓
Mid Mid (pH 6-8) -0.09 -1.17 -46.28 3 5 1 68 304.48 5 ↓

Analogs

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Popular Name: (3S)-1-[(3S)-3-(aminomethyl)-1,1-dioxo-thian-3-yl]-N,N-diethyl-pyrrolidin-3-amine (3S)-1-[(3S)-3-(aminomethyl)-1,1…

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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) -0.09 1.01 -117.34 4 5 2 69 305.488 5 ↓
Hi High (pH 8-9.5) -0.09 -1.47 -8.91 2 5 0 67 303.472 5 ↓
Mid Mid (pH 6-8) -0.09 -1.11 -49.19 3 5 1 68 304.48 5 ↓

Analogs

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Popular Name: [(3S)-3-(2,2-dimethylpyrrolidin-1-yl)-1,1-dioxo-thian-3-yl]methanamine [(3S)-3-(2,2-dimethylpyrrolidin-…

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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 -0.26 -49.81 3 4 1 65 261.411 2 ↓
Mid Mid (pH 6-8) 0.22 -0.6 -10.76 2 4 0 63 260.403 2 ↓
Mid Mid (pH 6-8) 0.22 1.51 -126.49 4 4 2 66 262.419 2 ↓

Analogs

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Popular Name: [(3R)-3-(2,2-dimethylpyrrolidin-1-yl)-1,1-dioxo-thian-3-yl]methanamine [(3R)-3-(2,2-dimethylpyrrolidin-…

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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 -0.12 -50.9 3 4 1 65 261.411 2 ↓
Mid Mid (pH 6-8) 0.22 1.48 -129.22 4 4 2 66 262.419 2 ↓
Mid Mid (pH 6-8) 0.22 -0.48 -12.88 2 4 0 63 260.403 2 ↓

Analogs

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Popular Name: (3S)-1,1-dioxo-3-pyrrolidin-1-yl-thiane-3-carbonitrile (3S)-1,1-dioxo-3-pyrrolidin-1-yl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.39 0.22 -17.51 0 4 0 61 228.317 1 ↓

Analogs

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Popular Name: (3R)-1,1-dioxo-3-pyrrolidin-1-yl-thiane-3-carbonitrile (3R)-1,1-dioxo-3-pyrrolidin-1-yl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.39 0.22 -17.35 0 4 0 61 228.317 1 ↓

Analogs

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Popular Name: N-[[(3S)-1-[(3R)-1,1-dioxothian-3-yl]pyrrolidin-3-yl]methyl]-2-methyl-propan-2-amine N-[[(3S)-1-[(3R)-1,1-dioxothian-…

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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) 1.61 2.22 -44.95 2 4 1 54 289.465 4 ↓
Lo Low (pH 4.5-6) 1.61 4.66 -118.09 3 4 2 55 290.473 4 ↓

Analogs

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Popular Name: N-[[(3R)-1-[(3R)-1,1-dioxothian-3-yl]pyrrolidin-3-yl]methyl]-2-methyl-propan-2-amine N-[[(3R)-1-[(3R)-1,1-dioxothian-…

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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) 1.61 2.28 -45.83 2 4 1 54 289.465 4 ↓
Lo Low (pH 4.5-6) 1.61 4.62 -117.64 3 4 2 55 290.473 4 ↓

Analogs

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Popular Name: N-[[(3S)-1-[(3R)-1,1-dioxothian-3-yl]pyrrolidin-3-yl]methyl]ethanamine N-[[(3S)-1-[(3R)-1,1-dioxothian-…

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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) 0.45 1.32 -48.28 2 4 1 54 261.411 4 ↓
Lo Low (pH 4.5-6) 0.45 3.66 -118.28 3 4 2 55 262.419 4 ↓

Analogs

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Popular Name: N-[[(3R)-1-[(3R)-1,1-dioxothian-3-yl]pyrrolidin-3-yl]methyl]ethanamine N-[[(3R)-1-[(3R)-1,1-dioxothian-…

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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) 0.45 1.29 -47.02 2 4 1 54 261.411 4 ↓
Lo Low (pH 4.5-6) 0.45 3.71 -117.15 3 4 2 55 262.419 4 ↓

Analogs

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Popular Name: N-[[(3S)-1-[(3R)-1,1-dioxothian-3-yl]pyrrolidin-3-yl]methyl]propan-1-amine N-[[(3S)-1-[(3R)-1,1-dioxothian-…

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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) 0.95 2.03 -48.32 2 4 1 54 275.438 5 ↓
Lo Low (pH 4.5-6) 0.95 4.46 -120.78 3 4 2 55 276.446 5 ↓

Analogs

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Popular Name: N-[[(3R)-1-[(3R)-1,1-dioxothian-3-yl]pyrrolidin-3-yl]methyl]propan-1-amine N-[[(3R)-1-[(3R)-1,1-dioxothian-…

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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) 0.95 2.04 -48.04 2 4 1 54 275.438 5 ↓
Lo Low (pH 4.5-6) 0.95 4.46 -119.2 3 4 2 55 276.446 5 ↓

Analogs

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Popular Name: N-[[(3S)-1-[(3R)-1,1-dioxothian-3-yl]pyrrolidin-3-yl]methyl]-2-methyl-propan-1-amine N-[[(3S)-1-[(3R)-1,1-dioxothian-…

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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) 1.19 2.72 -48.32 2 4 1 54 289.465 5 ↓
Lo Low (pH 4.5-6) 1.19 5.15 -121.79 3 4 2 55 290.473 5 ↓

Analogs

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Popular Name: N-[[(3R)-1-[(3R)-1,1-dioxothian-3-yl]pyrrolidin-3-yl]methyl]-2-methyl-propan-1-amine N-[[(3R)-1-[(3R)-1,1-dioxothian-…

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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) 1.19 2.74 -48.06 2 4 1 54 289.465 5 ↓
Lo Low (pH 4.5-6) 1.19 5.15 -120.23 3 4 2 55 290.473 5 ↓

Analogs

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Popular Name: N-[[(3S)-1-[(3R)-1,1-dioxothian-3-yl]pyrrolidin-3-yl]methyl]propan-2-amine N-[[(3S)-1-[(3R)-1,1-dioxothian-…

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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) 1.09 1.86 -47.24 2 4 1 54 275.438 4 ↓
Lo Low (pH 4.5-6) 1.09 4.19 -117.94 3 4 2 55 276.446 4 ↓

Analogs

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Popular Name: N-[[(3R)-1-[(3R)-1,1-dioxothian-3-yl]pyrrolidin-3-yl]methyl]propan-2-amine N-[[(3R)-1-[(3R)-1,1-dioxothian-…

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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) 1.09 1.84 -47.1 2 4 1 54 275.438 4 ↓
Lo Low (pH 4.5-6) 1.09 4.2 -118.02 3 4 2 55 276.446 4 ↓

Parameters Provided:

ring.id = 287712
filter.purchasability = annotated
page.format = targets
page.num = 1

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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 = 287712 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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