UCSF
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Analogs

15935492
15935492

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Popular Name: N-benzyl-3-nitro-4-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)benzamide N-benzyl-3-nitro-4-(3-phenyl-1-o…

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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) 4.60 13.83 -22.86 1 8 0 100 470.529 6 ↓

Analogs

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Popular Name: 4-[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-3-nitro-N-propyl-benzamide 4-[3-(4-chlorophenyl)-1-oxa-2,8-…

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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) 4.76 12.11 -23.9 1 8 0 100 456.93 6 ↓

Analogs

15935304
15935304

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Popular Name: 3-nitro-4-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)-N-(p-tolylmethyl)benzamide 3-nitro-4-(3-phenyl-1-oxa-2,8-di…

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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) 5.05 14.51 -22.66 1 8 0 100 484.556 6 ↓

Analogs

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Popular Name: 3-[[2-(4-fluorophenyl)acetyl]amino]-4-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)-N-propyl-ben 3-[[2-(4-fluorophenyl)acetyl]ami…

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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) 5.27 13.48 -24.19 2 7 0 83 528.628 8 ↓

Analogs

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Popular Name: 3-benzamido-4-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)-N-propyl-benzamide 3-benzamido-4-(3-phenyl-1-oxa-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) 5.01 12.67 -22.4 2 7 0 83 496.611 7 ↓

Analogs

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Popular Name: 3-amino-4-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)-N-propyl-benzamide 3-amino-4-(3-phenyl-1-oxa-2,8-di…

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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) 3.61 8.77 -12.76 3 6 0 80 392.503 5 ↓

Analogs

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Popular Name: 3-nitro-4-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)-N-propyl-benzamide 3-nitro-4-(3-phenyl-1-oxa-2,8-di…

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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) 4.08 11.59 -24.16 1 8 0 100 422.485 6 ↓

Analogs

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Popular Name: N-benzyl-4-[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-3-nitro-benzamide N-benzyl-4-[3-(4-chlorophenyl)-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) 5.28 14.35 -22.51 1 8 0 100 504.974 6 ↓

Parameters Provided:

ring.id = 253946
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 = 253946 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=253946&filter.purchasability=annotated

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