
 CHEMBL2058406

 58 60  0  0  0  0  0  0  0  0999 V2000
    6.1647   -1.1950    0.3024 C   0  0  0  0  0
    5.0614   -0.8512   -0.7038 C   0  0  0  0  0
    5.4318   -1.4489   -2.0698 C   0  0  0  0  0
    3.7022   -1.4204   -0.2804 C   0  0  0  0  0
    5.0203    0.5790   -0.9292 O   0  0  0  0  0
    4.6163    1.4346    0.0469 C   0  0  0  0  0
    4.1880    1.0802    1.1387 O   0  0  0  0  0
    4.7683    2.7711   -0.3211 N   0  0  0  0  0
    5.6826    3.1171   -1.4073 C   0  0  0  0  0
    5.5535    4.5633   -1.8815 C   0  0  0  0  0
    5.5550    5.5695   -0.7193 C   0  0  0  0  0
    4.4143    5.1770    0.2278 C   0  0  0  0  0
    4.5605    3.7484    0.7421 C   0  0  0  0  0
    6.9414    5.6293   -0.0442 C   0  0  0  0  0
    7.0672    6.7215    1.0288 C   0  0  0  0  0
    8.4259    6.6725    1.7387 C   0  0  0  0  0
    9.5036    7.0724    0.8351 N   0  0  0  0  0
   10.7771    6.5267    1.0483 C   0  0  0  0  0
   11.2581    6.2032    2.3215 C   0  0  0  0  0
   12.5397    5.6935    2.4230 C   0  0  0  0  0
   13.3785    5.5162    1.3244 C   0  0  0  0  0
   14.6835    4.9457    1.7650 C   0  0  0  0  0
   14.5046    4.8263    3.1916 N   0  0  0  0  0
   13.2661    5.2539    3.6186 C   0  0  0  0  0
   12.8476    5.2631    4.7579 O   0  0  0  0  0
   12.9443    5.8718    0.0645 C   0  0  0  0  0
   11.6472    6.3901   -0.0610 C   0  0  0  0  0
    5.9571   -0.7741    1.2911 H   0  0  0  0  0
    7.1254   -0.7748   -0.0175 H   0  0  0  0  0
    6.2803   -2.2780    0.4152 H   0  0  0  0  0
    6.3858   -1.0452   -2.4283 H   0  0  0  0  0
    4.6816   -1.1847   -2.8246 H   0  0  0  0  0
    5.5116   -2.5402   -2.0286 H   0  0  0  0  0
    3.4497   -1.1595    0.7517 H   0  0  0  0  0
    3.6937   -2.5144   -0.3401 H   0  0  0  0  0
    2.8996   -1.0289   -0.9149 H   0  0  0  0  0
    5.5099    2.4517   -2.2605 H   0  0  0  0  0
    6.7008    2.9168   -1.0525 H   0  0  0  0  0
    6.3586    4.7925   -2.5899 H   0  0  0  0  0
    4.6120    4.6690   -2.4362 H   0  0  0  0  0
    5.3370    6.5637   -1.1308 H   0  0  0  0  0
    4.3380    5.8715    1.0701 H   0  0  0  0  0
    3.4645    5.2580   -0.3183 H   0  0  0  0  0
    5.4041    3.6698    1.4373 H   0  0  0  0  0
    3.6598    3.4789    1.3067 H   0  0  0  0  0
    7.6901    5.8066   -0.8256 H   0  0  0  0  0
    7.1966    4.6628    0.4041 H   0  0  0  0  0
    6.2931    6.5832    1.7907 H   0  0  0  0  0
    6.9088    7.7075    0.5765 H   0  0  0  0  0
    8.5768    5.6566    2.1256 H   0  0  0  0  0
    8.4090    7.3586    2.5933 H   0  0  0  0  0
    9.2440    7.0733   -0.1460 H   0  0  0  0  0
   10.6667    6.3409    3.2194 H   0  0  0  0  0
   14.8641    3.9524    1.3464 H   0  0  0  0  0
   15.5202    5.6200    1.5674 H   0  0  0  0  0
   15.1892    4.4722    3.8455 H   0  0  0  0  0
   13.5798    5.7614   -0.8080 H   0  0  0  0  0
   11.3028    6.6830   -1.0510 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
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 10 40  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
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 12 43  1  0  0  0
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 14 15  1  0  0  0
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 15 16  1  0  0  0
 15 48  1  0  0  0
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 27 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2058406

>  <PubChem CID>
62706692

>  <Formula>
C21H31N3O3

>  <Molecular Weight>
373.497000

>  <IUPAC Name>
tert-butyl 4-[3-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]propyl]piperidine-1-carboxylate

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)(C)OC(=O)N1CCC(CC1)CCCNC2=CC3=C(CNC3=O)C=C2

>  <Isomeric SMILES>
CC(C)(C)OC(=O)N1CCC(CC1)CCCNC2=CC3=C(CNC3=O)C=C2

>  <InChI Std. ID>
InChI=1S/C21H31N3O3/c1-21(2,3)27-20(26)24-11-8-15(9-12-24)5-4-10-22-17-7-6-16-14-23-19(25)18(16)13-17/h6-7,13,15,22H,4-5,8-12,14H2,1-3H3,(H,23,25)

>  <InChI Key>
LFTBMVKQYIOACD-UHFFFAOYSA-N

