UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(1R,2R)-2-(8-azaspiro[4.5]decan-8-yl)cycloheptyl]methanamine [(1R,2R)-2-(8-azaspiro[4.5]decan…

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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) 3.31 7.79 -115.61 4 2 2 32 266.473 2 ↓
Hi High (pH 8-9.5) 3.31 7.49 -32.33 3 2 1 30 265.465 2 ↓
Hi High (pH 8-9.5) 3.31 6.09 -43.96 3 2 1 31 265.465 2 ↓

Analogs

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Popular Name: [(1S,2R)-2-(8-azaspiro[4.5]decan-8-yl)cycloheptyl]methanamine [(1S,2R)-2-(8-azaspiro[4.5]decan…

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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) 3.31 8 -116.23 4 2 2 32 266.473 2 ↓
Hi High (pH 8-9.5) 3.31 6.73 -42.92 3 2 1 31 265.465 2 ↓
Hi High (pH 8-9.5) 3.31 7.62 -31.33 3 2 1 30 265.465 2 ↓

Analogs

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Popular Name: [(1R,2S)-2-(8-azaspiro[4.5]decan-8-yl)cycloheptyl]methanamine [(1R,2S)-2-(8-azaspiro[4.5]decan…

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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) 3.31 8.01 -116.25 4 2 2 32 266.473 2 ↓
Hi High (pH 8-9.5) 3.31 7.64 -32.41 3 2 1 30 265.465 2 ↓
Hi High (pH 8-9.5) 3.31 6.66 -42.97 3 2 1 31 265.465 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,2S)-2-(8-azaspiro[4.5]decan-8-yl)cycloheptyl]methanamine [(1S,2S)-2-(8-azaspiro[4.5]decan…

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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) 3.31 8.11 -115.86 4 2 2 32 266.473 2 ↓
Hi High (pH 8-9.5) 3.31 6.43 -44.1 3 2 1 31 265.465 2 ↓
Hi High (pH 8-9.5) 3.31 7.72 -31.13 3 2 1 30 265.465 2 ↓

Analogs

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Popular Name: [1-(8-azaspiro[4.5]decan-8-yl)cycloheptyl]methanamine [1-(8-azaspiro[4.5]decan-8-yl)cy…

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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) 3.51 7.95 -122.94 4 2 2 32 266.473 2 ↓
Mid Mid (pH 6-8) 3.51 7.87 -28.05 3 2 1 30 265.465 2 ↓

Analogs

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Popular Name: (1S,2R)-2-(8-azaspiro[4.5]decan-8-yl)cycloheptanamine (1S,2R)-2-(8-azaspiro[4.5]decan-…

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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) 3.00 7.48 -123.11 4 2 2 32 252.446 1 ↓
Mid Mid (pH 6-8) 3.00 7.95 -32.65 3 2 1 30 251.438 1 ↓

Analogs

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Popular Name: (1R,2R)-2-(8-azaspiro[4.5]decan-8-yl)cycloheptanamine (1R,2R)-2-(8-azaspiro[4.5]decan-…

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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) 3.00 7.88 -122.71 4 2 2 32 252.446 1 ↓
Mid Mid (pH 6-8) 3.00 7.69 -28.91 3 2 1 30 251.438 1 ↓

Analogs

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Popular Name: (1S,2S)-2-(8-azaspiro[4.5]decan-8-yl)cycloheptanamine (1S,2S)-2-(8-azaspiro[4.5]decan-…

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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) 3.00 7.89 -122.76 4 2 2 32 252.446 1 ↓
Mid Mid (pH 6-8) 3.00 7.57 -29.37 3 2 1 30 251.438 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-(8-azaspiro[4.5]decan-8-yl)cycloheptanamine (1R,2S)-2-(8-azaspiro[4.5]decan-…

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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) 3.00 7.93 -122.33 4 2 2 32 252.446 1 ↓
Mid Mid (pH 6-8) 3.00 7.7 -29.22 3 2 1 30 251.438 1 ↓

Analogs

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Popular Name: (1R,2S)-2-(8-azaspiro[4.5]decan-8-yl)-N-methyl-cycloheptanamine (1R,2S)-2-(8-azaspiro[4.5]decan-…

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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) 3.91 8.46 -31.43 2 2 1 16 265.465 2 ↓
Lo Low (pH 4.5-6) 3.91 9.76 -114.76 3 2 2 21 266.473 2 ↓

Analogs

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Popular Name: (1S,2S)-2-(8-azaspiro[4.5]decan-8-yl)-N-methyl-cycloheptanamine (1S,2S)-2-(8-azaspiro[4.5]decan-…

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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) 3.91 9.17 -28.62 2 2 1 16 265.465 2 ↓
Lo Low (pH 4.5-6) 3.91 9.73 -114.77 3 2 2 21 266.473 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-(8-azaspiro[4.5]decan-8-yl)-N-methyl-cycloheptanamine (1R,2R)-2-(8-azaspiro[4.5]decan-…

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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) 3.91 8.43 -30.15 2 2 1 16 265.465 2 ↓
Lo Low (pH 4.5-6) 3.91 9.73 -114.73 3 2 2 21 266.473 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-(8-azaspiro[4.5]decan-8-yl)-N-methyl-cycloheptanamine (1S,2R)-2-(8-azaspiro[4.5]decan-…

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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) 3.91 8.89 -28.95 2 2 1 16 265.465 2 ↓
Lo Low (pH 4.5-6) 3.91 9.77 -114.79 3 2 2 21 266.473 2 ↓

Analogs

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Popular Name: (1S,2R)-2-(8-azaspiro[4.5]decan-8-yl)cycloheptanecarbonitrile (1S,2R)-2-(8-azaspiro[4.5]decan-…

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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) 4.29 10.02 -44.8 1 2 1 28 261.433 1 ↓
Hi High (pH 8-9.5) 4.29 7.65 -5.15 0 2 0 27 260.425 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-(8-azaspiro[4.5]decan-8-yl)cycloheptanecarbonitrile (1R,2R)-2-(8-azaspiro[4.5]decan-…

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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) 4.29 10.18 -35.42 1 2 1 28 261.433 1 ↓
Hi High (pH 8-9.5) 4.29 8.52 -4.9 0 2 0 27 260.425 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-(8-azaspiro[4.5]decan-8-yl)cycloheptanecarbonitrile (1S,2S)-2-(8-azaspiro[4.5]decan-…

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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) 4.29 10.24 -36.93 1 2 1 28 261.433 1 ↓
Hi High (pH 8-9.5) 4.29 8.6 -4.96 0 2 0 27 260.425 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-(8-azaspiro[4.5]decan-8-yl)cycloheptanecarbonitrile (1R,2S)-2-(8-azaspiro[4.5]decan-…

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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) 4.29 10.32 -38.68 1 2 1 28 261.433 1 ↓
Hi High (pH 8-9.5) 4.29 8.48 -5.27 0 2 0 27 260.425 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-(8-azaspiro[4.5]decan-8-yl)cycloheptanol (1R,2S)-2-(8-azaspiro[4.5]decan-…

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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) 3.49 7.34 -30.05 2 2 1 25 252.422 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-(8-azaspiro[4.5]decan-8-yl)cycloheptanol (1R,2R)-2-(8-azaspiro[4.5]decan-…

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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) 3.49 7.29 -28.9 2 2 1 25 252.422 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-(8-azaspiro[4.5]decan-8-yl)cycloheptanol (1S,2S)-2-(8-azaspiro[4.5]decan-…

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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) 3.49 7.3 -29.04 2 2 1 25 252.422 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-(8-azaspiro[4.5]decan-8-yl)cycloheptanol (1S,2R)-2-(8-azaspiro[4.5]decan-…

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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) 3.49 7.34 -30.02 2 2 1 25 252.422 1 ↓

Analogs

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Popular Name: (1S,2R)-2-(8-azaspiro[4.5]decan-8-yl)cycloheptanecarboxylic (1S,2R)-2-(8-azaspiro[4.5]decan-…

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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) 3.75 10.44 -31.48 1 3 0 45 279.424 2 ↓

Analogs

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Popular Name: (1R,2R)-2-(8-azaspiro[4.5]decan-8-yl)cycloheptanecarboxylic (1R,2R)-2-(8-azaspiro[4.5]decan-…

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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) 3.75 10.74 -29.95 1 3 0 45 279.424 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-(8-azaspiro[4.5]decan-8-yl)cycloheptanecarboxylic (1S,2S)-2-(8-azaspiro[4.5]decan-…

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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) 3.75 10.74 -30.1 1 3 0 45 279.424 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-(8-azaspiro[4.5]decan-8-yl)cycloheptanecarboxylic (1R,2S)-2-(8-azaspiro[4.5]decan-…

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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) 3.75 10.79 -32.77 1 3 0 45 279.424 2 ↓

Parameters Provided:

ring.id = 317531
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 = 317531 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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