UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4R)-N-[[(3R)-1-methyl-3-piperidyl]methyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[[(3R)-1-methyl-3-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) 1.99 9.08 -103.9 3 2 2 21 266.454 3 ↓
Mid Mid (pH 6-8) 1.99 7.89 -34.88 2 2 1 16 265.446 3 ↓
Mid Mid (pH 6-8) 1.99 6.71 -40.09 2 2 1 20 265.446 3 ↓

Analogs

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Popular Name: (4R)-N-[[(3S)-1-methyl-3-piperidyl]methyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[[(3S)-1-methyl-3-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) 1.99 9.09 -104.39 3 2 2 21 266.454 3 ↓
Mid Mid (pH 6-8) 1.99 8.02 -35.15 2 2 1 16 265.446 3 ↓
Mid Mid (pH 6-8) 1.99 6.7 -39.93 2 2 1 20 265.446 3 ↓

Analogs

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Popular Name: (4R)-N-[(1R)-1-[(3S)-1-ethyl-3-piperidyl]ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1R)-1-[(3S)-1-ethyl-3-p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.69 9.06 -33.9 2 2 1 16 293.5 4 ↓
Mid Mid (pH 6-8) 2.69 10 -101.54 3 2 2 21 294.508 4 ↓

Analogs

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Popular Name: (4R)-N-[(1R)-1-[(3R)-1-ethyl-3-piperidyl]ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1R)-1-[(3R)-1-ethyl-3-p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.69 9.28 -33.91 2 2 1 16 293.5 4 ↓
Mid Mid (pH 6-8) 2.69 10.13 -100.61 3 2 2 21 294.508 4 ↓

Analogs

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Popular Name: (4R)-N-[(1S)-1-[(3R)-1-methyl-3-piperidyl]ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1S)-1-[(3R)-1-methyl-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) 2.32 8.82 -100.47 3 2 2 21 280.481 3 ↓
Mid Mid (pH 6-8) 2.32 8.42 -35.67 2 2 1 16 279.473 3 ↓
Mid Mid (pH 6-8) 2.32 6.48 -37.96 2 2 1 20 279.473 3 ↓

Analogs

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Popular Name: (4R)-N-[(1R)-1-[(3R)-1-methyl-3-piperidyl]ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1R)-1-[(3R)-1-methyl-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) 2.32 9.48 -100.19 3 2 2 21 280.481 3 ↓
Mid Mid (pH 6-8) 2.32 6.96 -37.25 2 2 1 20 279.473 3 ↓
Mid Mid (pH 6-8) 2.32 8.62 -34.95 2 2 1 16 279.473 3 ↓

Analogs

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Popular Name: (4R)-N-[(1S)-1-[(3S)-1-methyl-3-piperidyl]ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1S)-1-[(3S)-1-methyl-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) 2.32 8.88 -99.15 3 2 2 21 280.481 3 ↓
Mid Mid (pH 6-8) 2.32 6.43 -38.63 2 2 1 20 279.473 3 ↓
Mid Mid (pH 6-8) 2.32 8.29 -35.49 2 2 1 16 279.473 3 ↓

Analogs

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Popular Name: (4R)-N-[(1R)-1-[(3S)-1-methyl-3-piperidyl]ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1R)-1-[(3S)-1-methyl-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) 2.32 9.35 -101.16 3 2 2 21 280.481 3 ↓
Mid Mid (pH 6-8) 2.32 8.41 -34.99 2 2 1 16 279.473 3 ↓
Mid Mid (pH 6-8) 2.32 7.1 -36.71 2 2 1 20 279.473 3 ↓

Analogs

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Popular Name: (4R)-N-[(1R)-1-[(3S)-1-propyl-3-piperidyl]ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1R)-1-[(3S)-1-propyl-3-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.20 9.8 -34.56 2 2 1 16 307.527 5 ↓
Mid Mid (pH 6-8) 3.20 10.74 -103.07 3 2 2 21 308.535 5 ↓

Analogs

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Popular Name: (4R)-N-[(1R)-1-[(3R)-1-propyl-3-piperidyl]ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1R)-1-[(3R)-1-propyl-3-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.20 10.02 -34.55 2 2 1 16 307.527 5 ↓
Mid Mid (pH 6-8) 3.20 10.87 -102.1 3 2 2 21 308.535 5 ↓

Parameters Provided:

ring.id = 210772
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 = 210772 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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