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Analogs

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Popular Name: 4-(o-tolyl)-7-(p-tolyl)-2-thia-5,6,8,9-tetrazabicyclo[4.3.0]nona-4,7,9-triene 4-(o-tolyl)-7-(p-tolyl)-2-thia-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) 4.71 1.71 -12.6 0 4 0 43 320.421 2 ↓

Analogs

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Popular Name: 4-(2-chlorophenyl)-7-(p-tolyl)-2-thia-5,6,8,9-tetrazabicyclo[4.3.0]nona-4,7,9-triene 4-(2-chlorophenyl)-7-(p-tolyl)-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) 4.94 1.56 -16.47 0 4 0 43 340.839 2 ↓

Analogs

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Popular Name: 4-(2-chlorophenyl)-7-(2-methoxyphenyl)-2-thia-5,6,8,9-tetrazabicyclo[4.3.0]nona-4,7,9-triene 4-(2-chlorophenyl)-7-(2-methoxyp…

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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) 4.50 1.2 -19.71 0 5 0 52 356.838 3 ↓

Analogs

5092577
5092577

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Popular Name: 3-(2-chlorophenyl)-9-(2,4-dichlorophenyl)-5-thia-1,2,7,8-tetrazabicyclo[4.3.0]nona-2,6,8-triene 3-(2-chlorophenyl)-9-(2,4-dichlo…

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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) 5.77 0.89 -10.95 0 4 0 43 395.702 2 ↓

Analogs

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Popular Name: 7-(m-tolyl)-4-(o-tolyl)-2-thia-5,6,8,9-tetrazabicyclo[4.3.0]nona-4,7,9-triene 7-(m-tolyl)-4-(o-tolyl)-2-thia-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) 4.68 1.71 -12.8 0 4 0 43 320.421 2 ↓

Analogs

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Popular Name: 4-(3,4-dichlorophenyl)-7-(4-ethoxyphenyl)-2-thia-5,6,8,9-tetrazabicyclo[4.3.0]nona-4,7,9-triene 4-(3,4-dichlorophenyl)-7-(4-etho…

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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) 5.58 1.03 -13.44 0 5 0 52 405.31 4 ↓

Analogs

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Popular Name: 7-(3-ethoxyphenyl)-4-(o-tolyl)-2-thia-5,6,8,9-tetrazabicyclo[4.3.0]nona-4,7,9-triene 7-(3-ethoxyphenyl)-4-(o-tolyl)-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) 4.67 1.42 -14.39 0 5 0 52 350.447 4 ↓

Analogs

6490581
6490581
5047452
5047452
5070203
5070203

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Popular Name: 4-(2,5-dimethoxyphenyl)-7-(p-tolyl)-2-thia-5,6,8,9-tetrazabicyclo[4.3.0]nona-4,7,9-triene 4-(2,5-dimethoxyphenyl)-7-(p-tol…

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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) 4.35 2.03 -15.84 0 6 0 61 366.446 4 ↓

Analogs

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Popular Name: 9-(2-methoxyphenyl)-3-(4-methoxyphenyl)-5-thia-1,2,7,8-tetrazabicyclo[4.3.0]nona-2,6,8-triene 9-(2-methoxyphenyl)-3-(4-methoxy…

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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) 3.93 9.38 -18.9 0 6 0 62 352.419 4 ↓

Analogs

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Popular Name: (4E)-2-hydroxy-4-[3-(2-methoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-ylidene]cyclohexa (4E)-2-hydroxy-4-[3-(2-methoxyph…

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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) 2.90 5.16 -22.72 2 7 0 93 354.391 3 ↓
Hi High (pH 8-9.5) 2.90 6.08 -56.61 1 7 -1 96 353.383 3 ↓
Mid Mid (pH 6-8) 2.15 7.79 -62.47 1 7 -1 92 353.383 2 ↓

Analogs

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Popular Name: 6-[4-(difluoromethoxy)phenyl]-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine 6-[4-(difluoromethoxy)phenyl]-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) 4.47 10.03 -16.23 0 5 0 52 358.373 4 ↓

Analogs

530045
530045

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Popular Name: 6-(4-tert-butylphenyl)-3-(p-tolyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine 6-(4-tert-butylphenyl)-3-(p-toly…

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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) 6.02 13.45 -13.82 0 4 0 43 362.502 3 ↓

Analogs

5085882
5085882
6406232
6406232

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Popular Name: 6-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine 6-(4-tert-butylphenyl)-3-(4-meth…

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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) 5.62 12.1 -13.97 0 5 0 52 378.501 4 ↓

Analogs

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Popular Name: 6-[4-(difluoromethoxy)phenyl]-3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine 6-[4-(difluoromethoxy)phenyl]-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) 4.53 9.36 -16.3 0 6 0 62 388.399 5 ↓

Analogs

39734154
39734154
5091430
5091430
5092363
5092363
4584509
4584509

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Popular Name: 6-(4-tert-butylphenyl)-3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine 6-(4-tert-butylphenyl)-3-(4-chlo…

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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) 6.25 13.31 -11.77 0 4 0 43 382.92 3 ↓

Analogs

4586112
4586112

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Popular Name: 6-(4-tert-butylphenyl)-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine 6-(4-tert-butylphenyl)-3-(2-meth…

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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) 5.58 12.38 -17.08 0 5 0 52 378.501 4 ↓

Analogs

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Popular Name: 6-(2,4-dichlorophenyl)-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine 6-(2,4-dichlorophenyl)-3-(2-meth…

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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 10.96 -14.68 0 5 0 52 391.283 3 ↓

Analogs

5046927
5046927
5069561
5069561
5069747
5069747

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Popular Name: 6-(4-tert-butylphenyl)-3-(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine 6-(4-tert-butylphenyl)-3-(3,4-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) 5.21 12.02 -15.53 0 6 0 62 408.527 5 ↓

Analogs

5046633
5046633
5046822
5046822

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Popular Name: 6-(4-tert-butylphenyl)-3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine 6-(4-tert-butylphenyl)-3-(3-meth…

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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) 5.60 12.08 -15.62 0 5 0 52 378.501 4 ↓

Parameters Provided:

ring.id = 1369
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 = 1369 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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