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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[2-(1,4-thiazepan-4-yl)ethyl]cyclohexanamine N-[2-(1,4-thiazepan-4-yl)ethyl]c…

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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) 2.69 6.18 -41.51 2 2 1 20 243.44 4 ↓
Mid Mid (pH 6-8) 2.69 8.2 -120.16 3 2 2 21 244.448 4 ↓

Analogs

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Popular Name: 4-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]cyclohexanamine 4-methyl-N-[2-(1,4-thiazepan-4-y…

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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) 2.46 7.11 -41.01 2 2 1 20 257.467 4 ↓
Mid Mid (pH 6-8) 2.46 8.62 -121.7 3 2 2 21 258.475 4 ↓

Analogs

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Popular Name: (1S,2R)-2-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]cyclohexanamine (1S,2R)-2-methyl-N-[2-(1,4-thiaz…

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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) 2.93 6.66 -41.14 2 2 1 20 257.467 4 ↓
Mid Mid (pH 6-8) 2.93 8.67 -121.01 3 2 2 21 258.475 4 ↓

Analogs

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Popular Name: (1S,2S)-2-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]cyclohexanamine (1S,2S)-2-methyl-N-[2-(1,4-thiaz…

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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) 2.93 7.39 -39.34 2 2 1 20 257.467 4 ↓
Mid Mid (pH 6-8) 2.93 8.9 -120.17 3 2 2 21 258.475 4 ↓

Analogs

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Popular Name: (1R,2R)-2-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]cyclohexanamine (1R,2R)-2-methyl-N-[2-(1,4-thiaz…

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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) 2.93 6.85 -40.64 2 2 1 20 257.467 4 ↓
Mid Mid (pH 6-8) 2.93 8.86 -120.44 3 2 2 21 258.475 4 ↓

Analogs

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Popular Name: (1R,2S)-2-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]cyclohexanamine (1R,2S)-2-methyl-N-[2-(1,4-thiaz…

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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) 2.93 6.65 -41.29 2 2 1 20 257.467 4 ↓
Mid Mid (pH 6-8) 2.93 8.67 -121.14 3 2 2 21 258.475 4 ↓

Analogs

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Popular Name: (1S,3R)-3-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]cyclohexanamine (1S,3R)-3-methyl-N-[2-(1,4-thiaz…

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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) 2.70 6.78 -42.07 2 2 1 20 257.467 4 ↓
Mid Mid (pH 6-8) 2.70 8.79 -121.41 3 2 2 21 258.475 4 ↓

Analogs

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Popular Name: (1S,3S)-3-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]cyclohexanamine (1S,3S)-3-methyl-N-[2-(1,4-thiaz…

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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) 2.70 6.55 -41.94 2 2 1 20 257.467 4 ↓
Mid Mid (pH 6-8) 2.70 8.56 -121.4 3 2 2 21 258.475 4 ↓

Analogs

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Popular Name: (1R,3R)-3-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]cyclohexanamine (1R,3R)-3-methyl-N-[2-(1,4-thiaz…

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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) 2.70 7.09 -40.6 2 2 1 20 257.467 4 ↓
Mid Mid (pH 6-8) 2.70 8.6 -121.21 3 2 2 21 258.475 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-3-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]cyclohexanamine (1R,3S)-3-methyl-N-[2-(1,4-thiaz…

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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) 2.70 7.32 -40.81 2 2 1 20 257.467 4 ↓
Mid Mid (pH 6-8) 2.70 8.83 -121.24 3 2 2 21 258.475 4 ↓

Analogs

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Popular Name: N-[(2S)-2-(1,4-thiazepan-4-yl)propyl]cyclohexanamine N-[(2S)-2-(1,4-thiazepan-4-yl)pr…

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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) 3.02 7.82 -38.9 2 2 1 20 257.467 4 ↓
Mid Mid (pH 6-8) 3.02 8.9 -121.03 3 2 2 21 258.475 4 ↓

Analogs

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Popular Name: N-[(2R)-2-(1,4-thiazepan-4-yl)propyl]cyclohexanamine N-[(2R)-2-(1,4-thiazepan-4-yl)pr…

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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) 3.02 7.14 -39.13 2 2 1 20 257.467 4 ↓
Mid Mid (pH 6-8) 3.02 8.74 -119.14 3 2 2 21 258.475 4 ↓

Parameters Provided:

ring.id = 47118
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 = 47118 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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