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Analogs

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Popular Name: (5R,6S)-N6-(cyclobutylmethyl)-N5,N6-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5,6-diamine (5R,6S)-N6-(cyclobutylmethyl)-N5…

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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) 3.52 10.44 -36.98 2 2 1 16 273.444 4 ↓
Hi High (pH 8-9.5) 3.52 8.21 -1.63 1 2 0 15 272.436 4 ↓

Analogs

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Popular Name: (5S,6S)-N6-(cyclobutylmethyl)-N5,N6-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5,6-diamine (5S,6S)-N6-(cyclobutylmethyl)-N5…

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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) 3.52 9.71 -31.73 2 2 1 16 273.444 4 ↓
Hi High (pH 8-9.5) 3.52 7.44 -1.25 1 2 0 15 272.436 4 ↓

Analogs

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Popular Name: (5R,6R)-N6-(cyclobutylmethyl)-N5,N6-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5,6-diamine (5R,6R)-N6-(cyclobutylmethyl)-N5…

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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) 3.52 9.53 -33.9 2 2 1 16 273.444 4 ↓
Hi High (pH 8-9.5) 3.52 8.26 -1.49 1 2 0 15 272.436 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6R)-N6-(cyclobutylmethyl)-N5,N6-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5,6-diamine (5S,6R)-N6-(cyclobutylmethyl)-N5…

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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) 3.52 10.43 -32.07 2 2 1 16 273.444 4 ↓
Hi High (pH 8-9.5) 3.52 7.62 -1.38 1 2 0 15 272.436 4 ↓

Analogs

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Popular Name: (8R,9S)-N8-(cyclobutylmethyl)-N8-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-8,9-diamine (8R,9S)-N8-(cyclobutylmethyl)-N8…

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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 8.76 -36.44 3 2 1 30 259.417 3 ↓
Hi High (pH 8-9.5) 1.27 6.61 -1.67 2 2 0 29 258.409 3 ↓

Analogs

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Popular Name: (8S,9S)-N8-(cyclobutylmethyl)-N8-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-8,9-diamine (8S,9S)-N8-(cyclobutylmethyl)-N8…

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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 8.51 -33.81 3 2 1 30 259.417 3 ↓
Hi High (pH 8-9.5) 1.27 6.73 -1.81 2 2 0 29 258.409 3 ↓

Analogs

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Popular Name: (5R,6S)-N6-(cyclobutylmethyl)-N5-ethyl-N6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5,6-diamine (5R,6S)-N6-(cyclobutylmethyl)-N5…

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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) 3.90 11.2 -37.67 2 2 1 16 287.471 5 ↓
Hi High (pH 8-9.5) 3.90 9.07 -1.44 1 2 0 15 286.463 5 ↓
Lo Low (pH 4.5-6) 3.90 11.66 -111.49 3 2 2 21 288.479 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6S)-N6-(cyclobutylmethyl)-N5-ethyl-N6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5,6-diamine (5S,6S)-N6-(cyclobutylmethyl)-N5…

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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) 3.90 10.5 -31.95 2 2 1 16 287.471 5 ↓
Hi High (pH 8-9.5) 3.90 8.21 -1.01 1 2 0 15 286.463 5 ↓
Lo Low (pH 4.5-6) 3.90 11.15 -116.61 3 2 2 21 288.479 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,6R)-N6-(cyclobutylmethyl)-N5-ethyl-N6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5,6-diamine (5R,6R)-N6-(cyclobutylmethyl)-N5…

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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) 3.90 10.39 -33.9 2 2 1 16 287.471 5 ↓
Hi High (pH 8-9.5) 3.90 9.09 -1.35 1 2 0 15 286.463 5 ↓
Lo Low (pH 4.5-6) 3.90 11.27 -114.27 3 2 2 21 288.479 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6R)-N6-(cyclobutylmethyl)-N5-ethyl-N6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5,6-diamine (5S,6R)-N6-(cyclobutylmethyl)-N5…

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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) 3.90 11.29 -32.41 2 2 1 16 287.471 5 ↓
Hi High (pH 8-9.5) 3.90 8.48 -1.13 1 2 0 15 286.463 5 ↓
Lo Low (pH 4.5-6) 3.90 11.65 -111.25 3 2 2 21 288.479 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R,9S)-8-[cyclobutylmethyl(methyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-ol (8R,9S)-8-[cyclobutylmethyl(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) 2.97 8.22 -34.92 2 2 1 25 260.401 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9S)-8-[cyclobutylmethyl(methyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-ol (8S,9S)-8-[cyclobutylmethyl(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) 2.97 8.26 -32.92 2 2 1 25 260.401 3 ↓

Parameters Provided:

ring.id = 217368
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 = 217368 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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