UCSF
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Analogs

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Popular Name: 6-[(3,4-dichlorophenyl)methylsulfanyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin 6-[(3,4-dichlorophenyl)methylsul…

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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) 4.73 9.55 -41.84 2 5 1 48 441.404 8 ↓
Hi High (pH 8-9.5) 4.73 8.58 -9.62 1 5 0 46 440.396 8 ↓

Analogs

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Popular Name: 6-[(4-chlorophenyl)methylsulfanyl]-3-[2-(3-methoxyphenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine 6-[(4-chlorophenyl)methylsulfany…

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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) 4.51 9.2 -34.7 2 4 1 38 376.933 7 ↓
Hi High (pH 8-9.5) 4.51 8.23 -6.67 1 4 0 37 375.925 7 ↓

Analogs

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Popular Name: 6-[(4-bromophenyl)methylsulfanyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine 6-[(4-bromophenyl)methylsulfanyl…

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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) 4.25 9.21 -39.62 2 5 1 48 451.41 8 ↓
Hi High (pH 8-9.5) 4.25 8.23 -9.1 1 5 0 46 450.402 8 ↓

Analogs

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Popular Name: 3-[2-(3,4-dimethoxyphenyl)ethyl]-6-[(4-methoxyphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine 3-[2-(3,4-dimethoxyphenyl)ethyl]…

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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) 3.50 7.88 -38.97 2 6 1 57 402.54 9 ↓
Hi High (pH 8-9.5) 3.50 6.91 -10.51 1 6 0 55 401.532 9 ↓

Analogs

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Popular Name: 3-[2-(4-chlorophenyl)ethyl]-6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine 3-[2-(4-chlorophenyl)ethyl]-6-[(…

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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) 5.15 10.42 -35.84 2 3 1 29 381.352 6 ↓
Hi High (pH 8-9.5) 5.15 9.45 -5.36 1 3 0 28 380.344 6 ↓

Analogs

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Popular Name: 3-[2-(3,4-dimethoxyphenyl)ethyl]-6-[(4-iodophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine 3-[2-(3,4-dimethoxyphenyl)ethyl]…

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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) 4.53 9.68 -39.5 2 5 1 48 498.41 8 ↓
Hi High (pH 8-9.5) 4.53 8.71 -8.88 1 5 0 46 497.402 8 ↓

Analogs

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Popular Name: 6-[(4-chlorophenyl)methylsulfanyl]-3-[2-(4-methoxyphenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine 6-[(4-chlorophenyl)methylsulfany…

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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) 4.53 9.2 -35.83 2 4 1 38 376.933 7 ↓
Hi High (pH 8-9.5) 4.53 8.23 -6.61 1 4 0 37 375.925 7 ↓

Analogs

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Popular Name: 3-[2-(3,4-dimethoxyphenyl)ethyl]-6-(p-tolylmethylsulfanyl)-2,4-dihydro-1H-1,3,5-triazine 3-[2-(3,4-dimethoxyphenyl)ethyl]…

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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) 3.89 9.26 -36.41 2 5 1 48 386.541 8 ↓
Hi High (pH 8-9.5) 3.89 8.28 -9.29 1 5 0 46 385.533 8 ↓

Analogs

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Popular Name: 6-[(4-chlorophenyl)methylsulfanyl]-3-phenethyl-2,4-dihydro-1H-1,3,5-triazine 6-[(4-chlorophenyl)methylsulfany…

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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 9.9 -33.51 2 3 1 29 346.907 6 ↓
Hi High (pH 8-9.5) 4.48 8.93 -5.13 1 3 0 28 345.899 6 ↓

Analogs

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Popular Name: 6-[(2-chlorophenyl)methylsulfanyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine 6-[(2-chlorophenyl)methylsulfany…

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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 9.01 -35.49 2 5 1 48 406.959 8 ↓
Hi High (pH 8-9.5) 4.08 8.04 -10.08 1 5 0 46 405.951 8 ↓

Analogs

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Popular Name: 6-[(3-chlorophenyl)methylsulfanyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine 6-[(3-chlorophenyl)methylsulfany…

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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) 4.10 9.09 -38.57 2 5 1 48 406.959 8 ↓
Hi High (pH 8-9.5) 4.10 8.12 -9.44 1 5 0 46 405.951 8 ↓

Analogs

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Popular Name: 3-[2-(3,4-dimethoxyphenyl)ethyl]-6-[(4-fluorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine 3-[2-(3,4-dimethoxyphenyl)ethyl]…

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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 8.65 -40.42 2 5 1 48 390.504 8 ↓
Hi High (pH 8-9.5) 3.61 7.68 -9.63 1 5 0 46 389.496 8 ↓

Analogs

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Popular Name: 3-[2-(3,4-dimethoxyphenyl)ethyl]-6-[(4-nitrophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine 3-[2-(3,4-dimethoxyphenyl)ethyl]…

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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) 3.40 9.3 -48.93 2 8 1 94 417.511 9 ↓
Hi High (pH 8-9.5) 3.40 8.33 -12.94 1 8 0 92 416.503 9 ↓

Analogs

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Popular Name: 6-benzylsulfanyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine 6-benzylsulfanyl-3-[2-(3,4-dimet…

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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) 3.44 8.58 -36.3 2 5 1 48 372.514 8 ↓
Hi High (pH 8-9.5) 3.44 7.61 -9.2 1 5 0 46 371.506 8 ↓

Parameters Provided:

ring.id = 188573
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 = 188573 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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