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Analogs

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Popular Name: (1S,4aS)-1,4a-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene (1S,4aS)-1,4a-dimethyl-1,2,3,4,4…

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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) 3.63 7.61 -0.22 0 0 0 0 164.292 0 ↓

Analogs

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Popular Name: (1R,4S,4aR,8aS)-1-[(1S)-1,5-dimethylhex-4-enyl]-4,7-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a (1R,4S,4aR,8aS)-1-[(1S)-1,5-dime…

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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) 6.30 9.86 -2.16 1 1 0 20 290.491 4 ↓

Analogs

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Popular Name: [(1S)-2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-1-[(2S)-2-aceto [(1S)-2-[(1S,2R,4aR,8aR)-1,2,4a,…

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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) 7.68 16.67 -13.93 0 7 0 88 592.651 11 ↓

Analogs

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Popular Name: [(1S)-2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-1-[(2R)-2-aceto [(1S)-2-[(1S,2R,4aR,8aR)-1,2,4a,…

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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) 7.68 16.9 -13.84 0 7 0 88 592.651 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-1-[(2S)-2-aceto [(1S)-2-[(1S,2R,4aR,8aR)-1,2,4a,…

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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) 7.68 16.72 -10.72 0 7 0 88 592.651 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-1-[(2R)-2-aceto [(1S)-2-[(1S,2R,4aR,8aR)-1,2,4a,…

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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) 7.68 17.02 -13 0 7 0 88 592.651 11 ↓

Analogs

38254864
38254864

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Popular Name: 2-[(4aR,8aS)-3,8,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]acetaldehyde 2-[(4aR,8aS)-3,8,8-trimethyl-1,2…

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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) 4.38 8.03 -4.59 0 1 0 17 220.356 2 ↓

Analogs

14559161
14559161
40848301
40848301

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Popular Name: (1S,4R,4aR,8aR)-1-isopropyl-4-isothiocyanato-4,7-dimethyl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene (1S,4R,4aR,8aR)-1-isopropyl-4-is…

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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) 6.90 9.1 -1.52 0 1 0 12 263.45 2 ↓

Analogs

27990103
27990103
40834627
40834627
40848301
40848301
14559156
14559156

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Popular Name: (1S,4S,4aR,8aR)-1-isopropyl-4-isothiocyanato-4,7-dimethyl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene (1S,4S,4aR,8aR)-1-isopropyl-4-is…

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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) 6.90 9.51 -1.68 0 1 0 12 263.45 2 ↓

Analogs

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Popular Name: N-[(1R,4S,4aR,8aR)-4-isopropyl-1,6-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]formamide N-[(1R,4S,4aR,8aR)-4-isopropyl-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) 4.78 7.08 -5.9 1 2 0 29 249.398 2 ↓

Analogs

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Popular Name: 5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-[[3-[2-[(1S,2R,4aR, 5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetr…

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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) 8.91 21.65 -54.25 0 5 -1 79 616.907 9 ↓

Analogs

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Popular Name: (1R,2R,4aR,8aS)-1-[2-(2-furyl)ethyl]-2,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylic (1R,2R,4aR,8aS)-1-[2-(2-furyl)et…

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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) 4.80 10.94 -43.65 0 3 -1 53 315.433 4 ↓
Lo Low (pH 4.5-6) 4.80 9.16 -5.76 1 3 0 50 316.441 4 ↓

Parameters Provided:

ring.id = 149850
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 = 149850 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=149850&filter.purchasability=annotated

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