UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(2S)-tetrahydropyran-2-yl]methylamino]cycloheptanecarbonitrile (1S,2R)-2-[[(2S)-tetrahydropyran…

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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) 3.04 6.36 -43.5 2 3 1 50 237.367 3 ↓
Hi High (pH 8-9.5) 3.04 5.43 -5.99 1 3 0 45 236.359 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[[(2S)-tetrahydropyran-2-yl]methylamino]cycloheptanecarbonitrile (1R,2R)-2-[[(2S)-tetrahydropyran…

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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) 3.04 6.6 -38.57 2 3 1 50 237.367 3 ↓
Hi High (pH 8-9.5) 3.04 5.72 -7.58 1 3 0 45 236.359 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(2S)-tetrahydropyran-2-yl]methylamino]cycloheptanecarbonitrile (1S,2S)-2-[[(2S)-tetrahydropyran…

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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) 3.04 6.59 -37.01 2 3 1 50 237.367 3 ↓
Hi High (pH 8-9.5) 3.04 5.13 -7.31 1 3 0 45 236.359 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[[(2S)-tetrahydropyran-2-yl]methylamino]cycloheptanecarbonitrile (1R,2S)-2-[[(2S)-tetrahydropyran…

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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) 3.04 6.4 -39.63 2 3 1 50 237.367 3 ↓
Hi High (pH 8-9.5) 3.04 5.41 -7.89 1 3 0 45 236.359 3 ↓

Analogs

36230905
36230905
36230906
36230906

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Popular Name: (1R,2R)-2-(aminomethyl)-N-methyl-N-[[(2S)-tetrahydropyran-2-yl]methyl]cycloheptanamine (1R,2R)-2-(aminomethyl)-N-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) 2.30 5.94 -114.15 4 3 2 41 256.434 4 ↓

Analogs

36230905
36230905
36230906
36230906

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-(aminomethyl)-N-methyl-N-[[(2R)-tetrahydropyran-2-yl]methyl]cycloheptanamine (1R,2R)-2-(aminomethyl)-N-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) 2.30 5.59 -106.41 4 3 2 41 256.434 4 ↓

Analogs

42463780
42463780
42464004
42464004
42464006
42464006
42467671
42467671
42467673
42467673

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(aminomethyl)-N-methyl-N-[[(2S)-tetrahydropyran-2-yl]methyl]cycloheptanamine 1-(aminomethyl)-N-methyl-N-[[(2S…

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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) 2.51 4.14 -42.56 3 3 1 40 255.426 4 ↓
Hi High (pH 8-9.5) 2.51 5.69 -27.33 3 3 1 40 255.426 4 ↓

Analogs

42464004
42464004
42464006
42464006
42467671
42467671
42467673
42467673
42463617
42463617

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(aminomethyl)-N-methyl-N-[[(2R)-tetrahydropyran-2-yl]methyl]cycloheptanamine 1-(aminomethyl)-N-methyl-N-[[(2R…

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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) 2.51 4.09 -37.94 3 3 1 40 255.426 4 ↓
Hi High (pH 8-9.5) 2.51 5.4 -27.3 3 3 1 40 255.426 4 ↓

Analogs

63195722
63195722
63195723
63195723
63195724
63195724
63195725
63195725
36231118
36231118

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Popular Name: (1R,2S)-N1-methyl-N1-[[(2S)-tetrahydropyran-2-yl]methyl]cycloheptane-1,2-diamine (1R,2S)-N1-methyl-N1-[[(2S)-tetr…

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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) 1.99 4.16 -37.75 3 3 1 40 241.399 3 ↓
Hi High (pH 8-9.5) 1.99 5.78 -31.45 3 3 1 40 241.399 3 ↓

Analogs

63195722
63195722
63195723
63195723
63195724
63195724
63195725
63195725
36231118
36231118

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-N1-methyl-N1-[[(2R)-tetrahydropyran-2-yl]methyl]cycloheptane-1,2-diamine (1R,2S)-N1-methyl-N1-[[(2R)-tetr…

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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) 1.99 3.8 -38.27 3 3 1 40 241.399 3 ↓
Hi High (pH 8-9.5) 1.99 5.81 -31.47 3 3 1 40 241.399 3 ↓

Analogs

36769779
36769779
36769778
36769778
35784568
35784568
35784571
35784571
36769783
36769783

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]cycloheptanecarbonitrile (1S,2R)-2-[methyl-[[(2S)-tetrahy…

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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) 3.28 8.28 -39.94 1 3 1 37 251.394 3 ↓

Analogs

36769779
36769779
36769778
36769778
35784568
35784568
35784571
35784571
36769783
36769783

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]amino]cycloheptanecarbonitrile (1S,2R)-2-[methyl-[[(2R)-tetrahy…

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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) 3.28 7.98 -43.43 1 3 1 37 251.394 3 ↓

Parameters Provided:

ring.id = 156241
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 = 156241 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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