UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S,3aS,7aS)-N-(4-pyridylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2S,3aS,7aS)-N-(4-pyridylmethyl)…

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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) 2.10 4.46 -42.56 3 4 1 59 260.361 3 ↓
Hi High (pH 8-9.5) 2.10 3.39 -10.56 2 4 0 54 259.353 3 ↓
Lo Low (pH 4.5-6) 2.10 4.9 -91.03 4 4 2 60 261.369 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aS,7aS)-N-(4-pyridylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2R,3aS,7aS)-N-(4-pyridylmethyl)…

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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) 2.10 4.37 -39.82 3 4 1 59 260.361 3 ↓
Hi High (pH 8-9.5) 2.10 3.13 -7.79 2 4 0 54 259.353 3 ↓
Lo Low (pH 4.5-6) 2.10 4.8 -88.97 4 4 2 60 261.369 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aR,7aS)-N-(4-pyridylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2S,3aR,7aS)-N-(4-pyridylmethyl)…

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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) 2.10 4.26 -42.32 3 4 1 59 260.361 3 ↓
Hi High (pH 8-9.5) 2.10 3.05 -10.86 2 4 0 54 259.353 3 ↓
Lo Low (pH 4.5-6) 2.10 4.7 -90.99 4 4 2 60 261.369 3 ↓

Analogs

37823897
37823897
37823898
37823898
37823899
37823899
37823900
37823900

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aR,7aS)-N-(4-pyridylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2R,3aR,7aS)-N-(4-pyridylmethyl)…

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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) 2.10 4.23 -42 3 4 1 59 260.361 3 ↓
Hi High (pH 8-9.5) 2.10 2.94 -8.33 2 4 0 54 259.353 3 ↓
Lo Low (pH 4.5-6) 2.10 4.67 -90.81 4 4 2 60 261.369 3 ↓

Analogs

36776796
36776796
36776797
36776797
36776799
36776799
36776801
36776801

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aS,7aS)-N-ethyl-N-(4-pyridylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2S,3aS,7aS)-N-ethyl-N-(4-pyridy…

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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) 2.72 7.37 -39.96 2 4 1 50 288.415 4 ↓
Lo Low (pH 4.5-6) 2.72 7.82 -83.15 3 4 2 51 289.423 4 ↓

Analogs

36776796
36776796
36776797
36776797
36776799
36776799
36776801
36776801

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aS,7aS)-N-ethyl-N-(4-pyridylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2R,3aS,7aS)-N-ethyl-N-(4-pyridy…

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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) 2.72 7.15 -36.62 2 4 1 50 288.415 4 ↓
Lo Low (pH 4.5-6) 2.72 7.61 -82.96 3 4 2 51 289.423 4 ↓

Analogs

36776796
36776796
36776797
36776797
36776799
36776799
36776801
36776801

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aR,7aS)-N-ethyl-N-(4-pyridylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2S,3aR,7aS)-N-ethyl-N-(4-pyridy…

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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) 2.72 7.19 -39.18 2 4 1 50 288.415 4 ↓
Lo Low (pH 4.5-6) 2.72 7.65 -83.75 3 4 2 51 289.423 4 ↓

Analogs

36776796
36776796
36776797
36776797
36776799
36776799
36776801
36776801

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aR,7aS)-N-ethyl-N-(4-pyridylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2R,3aR,7aS)-N-ethyl-N-(4-pyridy…

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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) 2.72 7.04 -38.4 2 4 1 50 288.415 4 ↓
Lo Low (pH 4.5-6) 2.72 7.5 -84.54 3 4 2 51 289.423 4 ↓

Analogs

35693596
35693596
35693594
35693594
35693592
35693592
35693590
35693590
36776796
36776796

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aS,7aS)-N-methyl-N-[(1S)-1-(4-pyridyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamid (2S,3aS,7aS)-N-methyl-N-[(1S)-1-…

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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) 2.91 7.37 -41.13 2 4 1 50 288.415 3 ↓
Lo Low (pH 4.5-6) 2.91 7.83 -85.46 3 4 2 51 289.423 3 ↓

Analogs

35693596
35693596
35693594
35693594
35693592
35693592
35693590
35693590
36776796
36776796

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aS,7aS)-N-methyl-N-[(1R)-1-(4-pyridyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamid (2S,3aS,7aS)-N-methyl-N-[(1R)-1-…

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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) 2.91 6.65 -41.01 2 4 1 50 288.415 3 ↓
Lo Low (pH 4.5-6) 2.91 7.11 -86.82 3 4 2 51 289.423 3 ↓

Analogs

35693596
35693596
35693594
35693594
35693592
35693592
35693590
35693590
36776796
36776796

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aS,7aS)-N-methyl-N-[(1S)-1-(4-pyridyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamid (2R,3aS,7aS)-N-methyl-N-[(1S)-1-…

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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) 2.91 7.27 -38.16 2 4 1 50 288.415 3 ↓
Lo Low (pH 4.5-6) 2.91 7.72 -84.96 3 4 2 51 289.423 3 ↓

Analogs

35693596
35693596
35693594
35693594
35693592
35693592
35693590
35693590
36776796
36776796

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aS,7aS)-N-methyl-N-[(1R)-1-(4-pyridyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamid (2R,3aS,7aS)-N-methyl-N-[(1R)-1-…

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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) 2.91 6.53 -38.22 2 4 1 50 288.415 3 ↓
Lo Low (pH 4.5-6) 2.91 6.99 -84.43 3 4 2 51 289.423 3 ↓

Parameters Provided:

ring.id = 61876
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 = 61876 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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