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Analogs

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Popular Name: (2S)-N-(3-carbamoyl-5-ethyl-2-thienyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide (2S)-N-(3-carbamoyl-5-ethyl-2-th…

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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) 1.93 5.16 -15.31 4 6 0 101 375.475 4 ↓
Hi High (pH 8-9.5) 2.11 2.42 -58.16 3 6 -1 108 374.467 4 ↓

Analogs

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Popular Name: (2R)-N-(3-carbamoyl-5-ethyl-2-thienyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide (2R)-N-(3-carbamoyl-5-ethyl-2-th…

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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) 1.93 3.71 -13.74 4 6 0 101 375.475 4 ↓
Hi High (pH 8-9.5) 2.11 2.48 -49.25 3 6 -1 108 374.467 4 ↓

Analogs

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Popular Name: (2S)-N-(3-carbamoyl-5-isopropyl-2-thienyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide (2S)-N-(3-carbamoyl-5-isopropyl-…

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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) 2.41 5.8 -15.3 4 6 0 101 389.502 4 ↓
Hi High (pH 8-9.5) 2.59 3.06 -58.41 3 6 -1 108 388.494 4 ↓

Analogs

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Popular Name: (2R)-N-(3-carbamoyl-5-isopropyl-2-thienyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide (2R)-N-(3-carbamoyl-5-isopropyl-…

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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) 2.41 4.35 -13.63 4 6 0 101 389.502 4 ↓
Hi High (pH 8-9.5) 2.59 3.12 -49.5 3 6 -1 108 388.494 4 ↓

Analogs

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Popular Name: (2S)-N-(3-cyano-4,5-dimethyl-2-thienyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide (2S)-N-(3-cyano-4,5-dimethyl-2-t…

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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) 2.67 8.25 -11.97 2 5 0 82 357.46 2 ↓
Hi High (pH 8-9.5) 2.85 5.38 -48.17 1 5 -1 88 356.452 2 ↓

Analogs

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Popular Name: (2R)-N-(3-cyano-4,5-dimethyl-2-thienyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide (2R)-N-(3-cyano-4,5-dimethyl-2-t…

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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) 2.67 6.8 -10.74 2 5 0 82 357.46 2 ↓
Hi High (pH 8-9.5) 2.85 5.44 -40.43 1 5 -1 88 356.452 2 ↓

Analogs

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Popular Name: (2S)-N-(3-carbamoyl-4,5-dimethyl-2-thienyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide (2S)-N-(3-carbamoyl-4,5-dimethyl…

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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) 1.73 4.55 -16.6 4 6 0 101 375.475 3 ↓
Hi High (pH 8-9.5) 1.91 1.65 -54.91 3 6 -1 108 374.467 3 ↓

Analogs

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Popular Name: (2R)-N-(3-carbamoyl-4,5-dimethyl-2-thienyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide (2R)-N-(3-carbamoyl-4,5-dimethyl…

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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) 1.73 3.09 -15.13 4 6 0 101 375.475 3 ↓
Hi High (pH 8-9.5) 1.91 1.71 -46.95 3 6 -1 108 374.467 3 ↓

Analogs

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Popular Name: (2S)-N-(3-cyano-4-ethyl-5-methyl-2-thienyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide (2S)-N-(3-cyano-4-ethyl-5-methyl…

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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) 3.13 8.99 -11.92 2 5 0 82 371.487 3 ↓
Hi High (pH 8-9.5) 3.32 6.12 -48.57 1 5 -1 88 370.479 3 ↓

Analogs

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Popular Name: (2R)-N-(3-cyano-4-ethyl-5-methyl-2-thienyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide (2R)-N-(3-cyano-4-ethyl-5-methyl…

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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) 3.13 7.55 -10.73 2 5 0 82 371.487 3 ↓
Hi High (pH 8-9.5) 3.32 6.19 -40.75 1 5 -1 88 370.479 3 ↓

Analogs

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Popular Name: methyl methyl

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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) 2.74 8.64 -14.77 2 6 0 85 390.486 4 ↓
Hi High (pH 8-9.5) 2.93 5.73 -54.83 1 6 -1 91 389.478 4 ↓

Analogs

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Popular Name: methyl methyl

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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) 2.74 7.18 -13.16 2 6 0 85 390.486 4 ↓
Hi High (pH 8-9.5) 2.93 5.8 -46.49 1 6 -1 91 389.478 4 ↓

Analogs

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Popular Name: methyl methyl

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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) 2.94 8.95 -12.54 2 6 0 85 390.486 5 ↓
Hi High (pH 8-9.5) 3.12 6.24 -53.8 1 6 -1 91 389.478 5 ↓

Analogs

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Popular Name: methyl methyl

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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) 2.94 7.5 -11.04 2 6 0 85 390.486 5 ↓
Hi High (pH 8-9.5) 3.12 6.31 -45.28 1 6 -1 91 389.478 5 ↓

Parameters Provided:

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iocnl3 = legacy
iosrcn = bgt

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 = 559625 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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