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Analogs

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Popular Name: (3R,3aR,4aR,5R,8aR,9aR)-3-[[4-(5-chloro-2-methyl-phenyl)piperazin-1-yl]methyl]-8a-methyl-spiro[3a,4, (3R,3aR,4aR,5R,8aR,9aR)-3-[[4-(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) 4.24 11.31 -9.66 0 5 0 45 459.03 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aR,4aS,5R,8aR,9aR)-3-[[4-(5-chloro-2-methyl-phenyl)piperazin-1-yl]methyl]-8a-methyl-spiro[3a,4, (3R,3aR,4aS,5R,8aR,9aR)-3-[[4-(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) 4.24 11.45 -9.64 0 5 0 45 459.03 3 ↓

Analogs

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Popular Name: (3R,3aR,4aR,5R,8aR,9aR)-8a-methyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]spiro[3a,4, (3R,3aR,4aR,5R,8aR,9aR)-8a-methy…

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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) 4.05 10.32 -10.99 0 5 0 45 478.555 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aR,4aS,5R,8aR,9aR)-8a-methyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]spiro[3a,4, (3R,3aR,4aS,5R,8aR,9aR)-8a-methy…

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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) 4.05 10.48 -10.99 0 5 0 45 478.555 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aR,4aR,5S,8aR,9aR)-3-[[4-(5-chloro-2-methyl-phenyl)piperazin-1-yl]methyl]-8a-methyl-spiro[3a,4, (3R,3aR,4aR,5S,8aR,9aR)-3-[[4-(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) 4.24 11.74 -12.65 0 5 0 45 459.03 3 ↓

Analogs

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Popular Name: (3R,3aR,4aR,5S,8aR,9aR)-3-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-8a-methyl-spiro[3a,4,4a,6,7 (3R,3aR,4aR,5S,8aR,9aR)-3-[[4-(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) 4.46 11.52 -14.15 0 5 0 45 479.448 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aR,4aR,5R,8aR,9aR)-3-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-8a-methyl-spiro[3a,4,4a,6,7 (3R,3aR,4aR,5R,8aR,9aR)-3-[[4-(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) 4.46 10.28 -10.58 0 5 0 45 479.448 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aR,4aR,5S,8aR,9aR)-3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-8a-methyl-spiro[3a,4,4a,6,7 (3R,3aR,4aR,5S,8aR,9aR)-3-[[4-(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) 4.00 11.64 -13.86 0 5 0 45 438.612 3 ↓
Mid Mid (pH 6-8) 4.00 11.63 -38.57 1 5 1 47 439.62 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aR,4aR,5R,8aR,9aR)-3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-8a-methyl-spiro[3a,4,4a,6,7 (3R,3aR,4aR,5R,8aR,9aR)-3-[[4-(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) 4.00 11.49 -9.48 0 5 0 45 438.612 3 ↓
Mid Mid (pH 6-8) 4.00 11.48 -34.33 1 5 1 47 439.62 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 3.86 10 -14.03 0 5 0 45 445.003 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 3.86 9.83 -9.98 0 5 0 45 445.003 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aR,4aR,5R,8aR,9aR)-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-8a-methyl-spiro[3a,4,4a,6,7,8, (3R,3aR,4aR,5R,8aR,9aR)-3-[[4-(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) 3.19 9.11 -10.77 0 6 0 55 440.584 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aR,4aS,5S,8aR,9aR)-3-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-8a-methyl-spiro[3a,4,4a,6,7 (3R,3aR,4aS,5S,8aR,9aR)-3-[[4-(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) 4.00 10.97 -13.69 0 5 0 45 438.612 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aR,4aR,5S,8aR,9aR)-3-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-8a-methyl-spiro[3a,4,4a,6,7 (3R,3aR,4aR,5S,8aR,9aR)-3-[[4-(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) 4.00 10.9 -14.27 0 5 0 45 438.612 3 ↓

Analogs

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

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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) 3.60 10.34 -13.5 0 5 0 45 424.585 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 3.60 10.34 -14.21 0 5 0 45 424.585 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aR,4aR,5S,8aR,9aR)-8a-methyl-3-[(4-phenylpiperazin-1-yl)methyl]spiro[3a,4,4a,6,7,8,9,9a-octahyd (3S,3aR,4aR,5S,8aR,9aR)-8a-methy…

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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) 3.18 10.01 -13.01 0 5 0 45 410.558 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aR,4aR,5R,8aR,9aR)-8a-methyl-3-[(4-phenylpiperazin-1-yl)methyl]spiro[3a,4,4a,6,7,8,9,9a-octahyd (3S,3aR,4aR,5R,8aR,9aR)-8a-methy…

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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) 3.18 9.85 -9.35 0 5 0 45 410.558 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aR,4aS,5S,8aR,9aR)-8a-methyl-3-[(4-phenylpiperazin-1-yl)methyl]spiro[3a,4,4a,6,7,8,9,9a-octahyd (3S,3aR,4aS,5S,8aR,9aR)-8a-methy…

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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) 3.18 9.94 -12.01 0 5 0 45 410.558 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aR,4aS,5R,8aR,9aR)-8a-methyl-3-[(4-phenylpiperazin-1-yl)methyl]spiro[3a,4,4a,6,7,8,9,9a-octahyd (3S,3aR,4aS,5R,8aR,9aR)-8a-methy…

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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) 3.18 9.8 -9.48 0 5 0 45 410.558 3 ↓

Parameters Provided:

ring.id = 194906
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 = 194906 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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