UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35500899
35500899
37864712
37864712
37864713
37864713

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Popular Name: (1R)-1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-cyclohexyl-N-methyl-methanamine (1R)-1-(7-bromo-3,4-dihydro-2H-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) 4.48 8.11 -44.32 2 3 1 35 355.296 3 ↓
Hi High (pH 8-9.5) 4.48 6.69 -4.17 1 3 0 30 354.288 3 ↓

Analogs

35500898
35500898

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Popular Name: (1S)-1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-cyclohexyl-N-methyl-methanamine (1S)-1-(7-bromo-3,4-dihydro-2H-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) 4.48 8.24 -41.95 2 3 1 35 355.296 3 ↓
Hi High (pH 8-9.5) 4.48 7.06 -3.65 1 3 0 30 354.288 3 ↓

Analogs

35501157
35501157
37864716
37864716
37864717
37864717

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Popular Name: (1R)-1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-cyclohexyl-N-methyl-methanamine (1R)-1-(7-chloro-3,4-dihydro-2H-…

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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) 4.35 8.05 -44.53 2 3 1 35 310.845 3 ↓

Analogs

35501156
35501156

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Popular Name: (1S)-1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-cyclohexyl-N-methyl-methanamine (1S)-1-(7-chloro-3,4-dihydro-2H-…

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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) 4.35 8.22 -43.3 2 3 1 35 310.845 3 ↓

Analogs

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Popular Name: (R)-(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-cyclohexyl-methanol (R)-(9-chloro-3,4-dihydro-2H-1,5…

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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) 4.00 6.44 -5.69 1 3 0 39 296.794 2 ↓

Analogs

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Popular Name: (S)-(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-cyclohexyl-methanol (S)-(9-chloro-3,4-dihydro-2H-1,5…

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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) 4.00 6.59 -5.75 1 3 0 39 296.794 2 ↓

Analogs

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Popular Name: (S)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(1S,2R)-2-ethylcyclohexyl]methanol (S)-3,4-dihydro-2H-1,5-benzodiox…

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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) 3.94 6.79 -6.19 1 3 0 39 290.403 3 ↓

Analogs

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Popular Name: (S)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(1S,2S)-2-ethylcyclohexyl]methanol (S)-3,4-dihydro-2H-1,5-benzodiox…

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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) 3.94 6.78 -6.04 1 3 0 39 290.403 3 ↓

Analogs

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Popular Name: (S)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(1R,2R)-2-ethylcyclohexyl]methanol (S)-3,4-dihydro-2H-1,5-benzodiox…

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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) 3.94 7.16 -6.13 1 3 0 39 290.403 3 ↓

Analogs

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Popular Name: (S)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(1R,2S)-2-ethylcyclohexyl]methanol (S)-3,4-dihydro-2H-1,5-benzodiox…

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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) 3.94 6.74 -6.11 1 3 0 39 290.403 3 ↓

Analogs

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Popular Name: (R)-(9-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-cyclohexyl-methanol (R)-(9-bromo-3,4-dihydro-2H-1,5-…

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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 6.56 -5.6 1 3 0 39 341.245 2 ↓

Analogs

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Popular Name: (S)-(9-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-cyclohexyl-methanol (S)-(9-bromo-3,4-dihydro-2H-1,5-…

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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 6.7 -5.67 1 3 0 39 341.245 2 ↓

Analogs

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Popular Name: (R)-(8-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-cyclohexyl-methanamine (R)-(8-bromo-3,4-dihydro-2H-1,5-…

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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) 2.23 6.93 -47.13 3 3 1 46 341.269 2 ↓
Hi High (pH 8-9.5) 2.23 6.64 -4.04 2 3 0 44 340.261 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(8-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-cyclohexyl-methanamine (S)-(8-bromo-3,4-dihydro-2H-1,5-…

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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) 2.23 6.64 -43.6 3 3 1 46 341.269 2 ↓
Hi High (pH 8-9.5) 2.23 6.27 -4.5 2 3 0 44 340.261 2 ↓

Parameters Provided:

ring.id = 18225
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 = 18225 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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