UCSF
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Analogs

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Popular Name: (3R,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3,3a,5,6,7 (3R,3aR,5S,8aR,9aR)-5,8a-dimethy…

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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) 4.71 12.54 -9.62 0 4 0 33 462.556 4 ↓

Analogs

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Popular Name: (3R,3aR,5S,8aR,9aR)-3-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a (3R,3aR,5S,8aR,9aR)-3-[[4-(3,4-d…

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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) 5.12 12.5 -9.2 0 4 0 33 463.449 3 ↓

Analogs

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Popular Name: (3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[[(3R)-3-methyl-4-(m-tolyl)piperazin-1-yl]methyl]-3,3a,5,6,7,8,9 (3S,3aR,5S,8aR,9aR)-5,8a-dimethy…

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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) 4.59 13.01 -5.76 0 4 0 33 422.613 3 ↓

Analogs

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Popular Name: (3R,3aR,5S,8aR,9aR)-3-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a (3R,3aR,5S,8aR,9aR)-3-[[4-(2,4-d…

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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) 4.66 13.78 -8.31 0 4 0 33 422.613 3 ↓
Mid Mid (pH 6-8) 4.66 13.78 -34.39 1 4 1 34 423.621 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[[4-(m-tolyl)piperazin-1-yl]methyl]-3,3a,5,6,7,8,9,9a-octahydrob (3R,3aR,5S,8aR,9aR)-5,8a-dimethy…

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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 12.45 -8.87 0 4 0 33 408.586 3 ↓

Analogs

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Popular Name: (3S,3aR,5R,8aR,9aR)-3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a (3S,3aR,5R,8aR,9aR)-3-[[4-(2,3-d…

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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) 4.64 14.21 -8.7 0 4 0 33 422.613 3 ↓
Mid Mid (pH 6-8) 4.64 14.21 -34.7 1 4 1 34 423.621 3 ↓

Analogs

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Popular Name: (3S,3aS,5R,8aR,9aS)-3-[[4-(5-chloro-2-methyl-phenyl)piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7, (3S,3aS,5R,8aR,9aS)-3-[[4-(5-chl…

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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) 4.89 13.73 -9.18 0 4 0 33 443.031 3 ↓

Analogs

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Popular Name: (3R,3aS,5R,8aR,9aS)-3-[[4-(5-chloro-2-methyl-phenyl)piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7, (3R,3aS,5R,8aR,9aS)-3-[[4-(5-chl…

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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) 4.89 13.74 -7.95 0 4 0 33 443.031 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aR,5R,8aR,9aS)-3-[[4-(5-chloro-2-methyl-phenyl)piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7, (3S,3aR,5R,8aR,9aS)-3-[[4-(5-chl…

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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) 4.89 13.79 -7.28 0 4 0 33 443.031 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aR,5R,8aR,9aS)-3-[[4-(5-chloro-2-methyl-phenyl)piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7, (3R,3aR,5R,8aR,9aS)-3-[[4-(5-chl…

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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) 4.89 13.76 -5.92 0 4 0 33 443.031 3 ↓

Parameters Provided:

ring.id = 194938
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 = 194938 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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