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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-cyclopropyl-5-(2,2-dimethylmorpholin-4-yl)-1,2,4-triazole-3-thiol 4-cyclopropyl-5-(2,2-dimethylmor…

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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) 0.89 7.72 -9.04 1 5 0 46 254.359 2 ↓
Mid Mid (pH 6-8) 1.62 8.19 -46.22 0 5 -1 43 253.351 2 ↓

Analogs

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Popular Name: 4-cyclopropyl-5-[(3R)-3-ethylmorpholin-4-yl]-1,2,4-triazole-3-thiol 4-cyclopropyl-5-[(3R)-3-ethylmor…

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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) 0.95 7.12 -9.14 1 5 0 46 254.359 3 ↓
Mid Mid (pH 6-8) 1.67 7.33 -46.75 0 5 -1 43 253.351 3 ↓

Analogs

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Popular Name: 4-cyclopropyl-5-[(3S)-3-ethylmorpholin-4-yl]-1,2,4-triazole-3-thiol 4-cyclopropyl-5-[(3S)-3-ethylmor…

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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) 0.95 7.34 -9.23 1 5 0 46 254.359 3 ↓
Mid Mid (pH 6-8) 1.67 8.01 -46.63 0 5 -1 43 253.351 3 ↓

Analogs

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Popular Name: 4-cyclopropyl-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,2,4-triazole-3-thiol 4-cyclopropyl-5-[(2S,6R)-2,6-dim…

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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) 0.81 7.71 -8.94 1 5 0 46 254.359 2 ↓
Mid Mid (pH 6-8) 1.53 8.17 -46.19 0 5 -1 43 253.351 2 ↓

Analogs

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Popular Name: 4-cyclopropyl-5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1,2,4-triazole-3-thiol 4-cyclopropyl-5-[(2S,6S)-2,6-dim…

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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) 0.81 7.82 -9.07 1 5 0 46 254.359 2 ↓
Mid Mid (pH 6-8) 1.53 8.28 -46.25 0 5 -1 43 253.351 2 ↓

Analogs

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Popular Name: 4-cyclopropyl-5-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1,2,4-triazole-3-thiol 4-cyclopropyl-5-[(2R,6R)-2,6-dim…

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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) 0.81 7.82 -8.95 1 5 0 46 254.359 2 ↓
Mid Mid (pH 6-8) 1.53 8.28 -46.06 0 5 -1 43 253.351 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopropyl-5-[(2R)-2-methylmorpholin-4-yl]-1,2,4-triazole-3-thiol 4-cyclopropyl-5-[(2R)-2-methylmo…

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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) 0.44 6.95 -9.27 1 5 0 46 240.332 2 ↓
Mid Mid (pH 6-8) 1.17 7.41 -46.29 0 5 -1 43 239.324 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopropyl-5-[(2S)-2-methylmorpholin-4-yl]-1,2,4-triazole-3-thiol 4-cyclopropyl-5-[(2S)-2-methylmo…

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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) 0.44 6.95 -9.37 1 5 0 46 240.332 2 ↓
Mid Mid (pH 6-8) 1.17 7.41 -46.43 0 5 -1 43 239.324 2 ↓

Analogs

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Popular Name: 4-cyclopropyl-5-[(3R)-3-methylmorpholin-4-yl]-1,2,4-triazole-3-thiol 4-cyclopropyl-5-[(3R)-3-methylmo…

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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) 0.41 6.57 -9.4 1 5 0 46 240.332 2 ↓
Mid Mid (pH 6-8) 1.14 7.46 -46.52 0 5 -1 43 239.324 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopropyl-5-[(3S)-3-methylmorpholin-4-yl]-1,2,4-triazole-3-thiol 4-cyclopropyl-5-[(3S)-3-methylmo…

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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) 0.41 6.76 -9.47 1 5 0 46 240.332 2 ↓
Mid Mid (pH 6-8) 1.14 7.48 -46.71 0 5 -1 43 239.324 2 ↓

Analogs

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Popular Name: 4-cyclopropyl-5-[(2R,5R)-2,5-dimethylmorpholin-4-yl]-1,2,4-triazole-3-thiol 4-cyclopropyl-5-[(2R,5R)-2,5-dim…

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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) 0.77 7.71 -8.83 1 5 0 46 254.359 2 ↓
Mid Mid (pH 6-8) 1.50 8.17 -46.77 0 5 -1 43 253.351 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopropyl-5-[(2S,5R)-2,5-dimethylmorpholin-4-yl]-1,2,4-triazole-3-thiol 4-cyclopropyl-5-[(2S,5R)-2,5-dim…

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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) 0.77 7.32 -8.88 1 5 0 46 254.359 2 ↓
Mid Mid (pH 6-8) 1.50 8.21 -46.22 0 5 -1 43 253.351 2 ↓

Analogs

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Popular Name: 4-cyclopropyl-5-[(2R)-2-ethylmorpholin-4-yl]-1,2,4-triazole-3-thiol 4-cyclopropyl-5-[(2R)-2-ethylmor…

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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) 0.95 7.79 -9.17 1 5 0 46 254.359 3 ↓
Mid Mid (pH 6-8) 1.67 8.25 -46.16 0 5 -1 43 253.351 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopropyl-5-[(2S)-2-ethylmorpholin-4-yl]-1,2,4-triazole-3-thiol 4-cyclopropyl-5-[(2S)-2-ethylmor…

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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) 0.95 7.79 -9.24 1 5 0 46 254.359 3 ↓
Mid Mid (pH 6-8) 1.67 8.25 -46.33 0 5 -1 43 253.351 3 ↓

Analogs

12505167
12505167

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Popular Name: 4-cyclopropyl-5-[(2R,5R)-5-ethyl-2-methyl-morpholin-4-yl]-1,2,4-triazole-3-thiol 4-cyclopropyl-5-[(2R,5R)-5-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) 1.31 8.52 -8.7 1 5 0 46 268.386 3 ↓
Mid Mid (pH 6-8) 2.04 8.98 -47.05 0 5 -1 43 267.378 3 ↓

Analogs

12505167
12505167

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopropyl-5-[(2R,5S)-5-ethyl-2-methyl-morpholin-4-yl]-1,2,4-triazole-3-thiol 4-cyclopropyl-5-[(2R,5S)-5-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) 1.31 8.08 -8.81 1 5 0 46 268.386 3 ↓
Mid Mid (pH 6-8) 2.04 8.75 -46.4 0 5 -1 43 267.378 3 ↓

Analogs

12505167
12505167

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopropyl-5-[(2S,5R)-5-ethyl-2-methyl-morpholin-4-yl]-1,2,4-triazole-3-thiol 4-cyclopropyl-5-[(2S,5R)-5-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) 1.31 8.08 -8.85 1 5 0 46 268.386 3 ↓
Mid Mid (pH 6-8) 2.04 8.82 -46.69 0 5 -1 43 267.378 3 ↓

Analogs

12505167
12505167

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopropyl-5-[(2S,5S)-5-ethyl-2-methyl-morpholin-4-yl]-1,2,4-triazole-3-thiol 4-cyclopropyl-5-[(2S,5S)-5-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) 1.31 8.48 -8.7 1 5 0 46 268.386 3 ↓
Mid Mid (pH 6-8) 2.04 9.01 -46.93 0 5 -1 43 267.378 3 ↓

Analogs

12505167
12505167

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Popular Name: 4-cyclopropyl-5-(3,3-dimethylmorpholin-4-yl)-1,2,4-triazole-3-thiol 4-cyclopropyl-5-(3,3-dimethylmor…

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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) 0.89 7.18 -9.14 1 5 0 46 254.359 2 ↓
Mid Mid (pH 6-8) 1.62 7.94 -46.28 0 5 -1 43 253.351 2 ↓

Parameters Provided:

ring.id = 114411
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 = 114411 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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