UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1R,8R)-N-[(5-nitro-2-furyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1R,8R)-N-[(5-nitro-2-furyl)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) 1.38 5.97 -42.94 2 6 1 75 252.294 4 ↓
Lo Low (pH 4.5-6) 1.38 4.42 -54.29 2 6 1 79 252.294 4 ↓
Lo Low (pH 4.5-6) 1.38 6.9 -124.72 3 6 2 80 253.302 4 ↓

Analogs

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Popular Name: (1S,8R)-N-[(5-nitro-2-furyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1S,8R)-N-[(5-nitro-2-furyl)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) 1.38 5.33 -42.65 2 6 1 75 252.294 4 ↓
Lo Low (pH 4.5-6) 1.38 4 -54.16 2 6 1 79 252.294 4 ↓
Lo Low (pH 4.5-6) 1.38 6.5 -126.29 3 6 2 80 253.302 4 ↓

Analogs

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Popular Name: (1R,8R)-N-[[5-(difluoromethylsulfanylmethyl)-2-furyl]methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-a (1R,8R)-N-[[5-(difluoromethylsul…

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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) 2.58 7.69 -36.44 2 3 1 30 303.398 6 ↓
Lo Low (pH 4.5-6) 2.58 6.15 -42.68 2 3 1 33 303.398 6 ↓
Lo Low (pH 4.5-6) 2.58 8.63 -110.61 3 3 2 34 304.406 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8R)-N-[[5-(difluoromethylsulfanylmethyl)-2-furyl]methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-a (1S,8R)-N-[[5-(difluoromethylsul…

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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) 2.58 7.06 -35.93 2 3 1 30 303.398 6 ↓
Lo Low (pH 4.5-6) 2.58 5.73 -42.88 2 3 1 33 303.398 6 ↓
Lo Low (pH 4.5-6) 2.58 8.23 -111.67 3 3 2 34 304.406 6 ↓

Analogs

44686447
44686447
44686448
44686448

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Popular Name: (1R,8R)-N-[(5-iodo-2-furyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1R,8R)-N-[(5-iodo-2-furyl)methy…

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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) 2.50 6.46 -34.99 2 3 1 30 333.193 3 ↓
Lo Low (pH 4.5-6) 2.50 4.92 -41.86 2 3 1 33 333.193 3 ↓
Lo Low (pH 4.5-6) 2.50 7.4 -109.9 3 3 2 34 334.201 3 ↓

Analogs

44686447
44686447
44686448
44686448

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8R)-N-[(5-iodo-2-furyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1S,8R)-N-[(5-iodo-2-furyl)methy…

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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) 2.50 5.83 -34.53 2 3 1 30 333.193 3 ↓
Lo Low (pH 4.5-6) 2.50 4.5 -42.01 2 3 1 33 333.193 3 ↓
Lo Low (pH 4.5-6) 2.50 7 -111.06 3 3 2 34 334.201 3 ↓

Analogs

44686935
44686935
44686937
44686937

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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) 1.27 6.78 -38.44 2 5 1 56 279.36 5 ↓
Lo Low (pH 4.5-6) 1.27 5.23 -46.73 2 5 1 59 279.36 5 ↓
Lo Low (pH 4.5-6) 1.27 7.71 -116.02 3 5 2 60 280.368 5 ↓

Analogs

44686935
44686935
44686937
44686937

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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) 1.27 6.15 -37.92 2 5 1 56 279.36 5 ↓
Lo Low (pH 4.5-6) 1.27 4.81 -47.17 2 5 1 59 279.36 5 ↓
Lo Low (pH 4.5-6) 1.27 7.32 -117.04 3 5 2 60 280.368 5 ↓

Analogs

44687315
44687315
44687316
44687316

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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) 1.36 6.06 -39.9 2 5 1 56 265.333 5 ↓
Lo Low (pH 4.5-6) 1.36 4.52 -48.69 2 5 1 59 265.333 5 ↓
Lo Low (pH 4.5-6) 1.36 7 -118.24 3 5 2 60 266.341 5 ↓

Analogs

44687315
44687315
44687316
44687316

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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) 1.36 5.43 -39.47 2 5 1 56 265.333 5 ↓
Lo Low (pH 4.5-6) 1.36 4.1 -48.9 2 5 1 59 265.333 5 ↓
Lo Low (pH 4.5-6) 1.36 6.6 -119.45 3 5 2 60 266.341 5 ↓

Analogs

44687426
44687426
44687429
44687429

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Popular Name: (1R,8R)-N-[[5-(methylsulfanylmethyl)-2-furyl]methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1R,8R)-N-[[5-(methylsulfanylmet…

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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) 2.03 7.3 -36.04 2 3 1 30 267.418 5 ↓
Lo Low (pH 4.5-6) 2.03 5.76 -41.39 2 3 1 33 267.418 5 ↓
Lo Low (pH 4.5-6) 2.03 8.24 -109.06 3 3 2 34 268.426 5 ↓

Analogs

44687426
44687426
44687429
44687429

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8R)-N-[[5-(methylsulfanylmethyl)-2-furyl]methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1S,8R)-N-[[5-(methylsulfanylmet…

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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) 2.03 6.67 -35.53 2 3 1 30 267.418 5 ↓
Lo Low (pH 4.5-6) 2.03 5.34 -41.64 2 3 1 33 267.418 5 ↓
Lo Low (pH 4.5-6) 2.03 7.85 -110.12 3 3 2 34 268.426 5 ↓

Parameters Provided:

ring.id = 564872
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 = 564872 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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