
 BDBM50387903

 57 59  0  0  0  0  0  0  0  0999 V2000
    3.2851   -0.8163    0.3640 C   0  0  0  0  0
    2.1862    0.2544    0.3941 C   0  0  0  0  0
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    3.3845    1.9317   -0.9063 C   0  0  0  0  0
    3.4762    1.2068   -1.8869 O   0  0  0  0  0
    3.9531    3.2030   -0.8428 N   0  0  0  0  0
    4.9336    3.5115   -1.8768 C   0  0  0  0  0
    5.1990    5.0040   -2.0249 C   0  0  0  0  0
    5.5282    5.6726   -0.6829 C   0  0  0  0  0
    4.3578    5.3961    0.2749 C   0  0  0  0  0
    4.0659    3.9042    0.4347 C   0  0  0  0  0
    6.8729    5.2297   -0.0633 C   0  0  0  0  0
    8.0852    5.5804   -0.9334 C   0  0  0  0  0
    9.4114    5.1012   -0.3390 C   0  0  0  0  0
    9.7076    5.7743    0.9210 N   0  0  0  0  0
   10.9495    5.5581    1.5390 C   0  0  0  0  0
   11.2555    6.3152    2.6897 C   0  0  0  0  0
   12.4634    6.0928    3.3828 C   0  0  0  0  0
   13.3234    5.1082    2.9099 C   0  0  0  0  0
   13.0552    4.3129    1.8041 C   0  0  0  0  0
   11.8402    4.5464    1.1454 C   0  0  0  0  0
   14.4426    5.0293    3.6842 O   0  0  0  0  0
   14.3048    5.9562    4.6704 C   0  0  0  0  0
   13.1116    6.6170    4.5274 C   0  0  0  0  0
   12.6938    7.5797    5.3646 O   0  0  0  0  0
    4.0618   -0.5955    1.1056 H   0  0  0  0  0
    3.7899   -0.8618   -0.6055 H   0  0  0  0  0
    2.8796   -1.8124    0.5719 H   0  0  0  0  0
    1.5050   -0.1713   -1.6459 H   0  0  0  0  0
    0.4024    0.8323   -0.7135 H   0  0  0  0  0
    0.5168   -0.9145   -0.3947 H   0  0  0  0  0
    2.2971    0.4095    2.5691 H   0  0  0  0  0
    1.0308   -0.6964    1.9981 H   0  0  0  0  0
    0.8179    1.0659    1.8878 H   0  0  0  0  0
    4.5901    3.1148   -2.8389 H   0  0  0  0  0
    5.8562    2.9746   -1.6254 H   0  0  0  0  0
    5.9910    5.1695   -2.7616 H   0  0  0  0  0
    4.2999    5.4791   -2.4397 H   0  0  0  0  0
    5.5800    6.7568   -0.8483 H   0  0  0  0  0
    4.5494    5.8444    1.2565 H   0  0  0  0  0
    3.4596    5.8876   -0.1225 H   0  0  0  0  0
    4.8568    3.4110    1.0124 H   0  0  0  0  0
    3.1358    3.7870    1.0023 H   0  0  0  0  0
    6.8751    4.1522    0.1346 H   0  0  0  0  0
    6.9804    5.7223    0.9113 H   0  0  0  0  0
    8.1186    6.6633   -1.1010 H   0  0  0  0  0
    7.9848    5.1040   -1.9144 H   0  0  0  0  0
   10.2028    5.3080   -1.0696 H   0  0  0  0  0
    9.3596    4.0168   -0.1826 H   0  0  0  0  0
    9.4504    6.7589    0.9315 H   0  0  0  0  0
   10.5562    7.0635    3.0487 H   0  0  0  0  0
   13.7458    3.5447    1.4787 H   0  0  0  0  0
   11.6169    3.9105    0.2932 H   0  0  0  0  0
   15.1177    6.0150    5.3792 H   0  0  0  0  0
   11.8104    7.8875    5.1001 H   0  0  0  0  0
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  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
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  9 38  1  0  0  0
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M  END

>  <Chemical Name>
BDBM50387903

>  <PubChem CID>
91929704

>  <Formula>
C21H30N2O4

>  <Molecular Weight>
374.481000

>  <IUPAC Name>
tert-butyl 4-[3-[(3-hydroxy-1-benzofuran-5-yl)amino]propyl]piperidine-1-carboxylate

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)(C)OC(=O)N1CCC(CC1)CCCNC2=CC3=C(C=C2)OC=C3O

>  <Isomeric SMILES>
CC(C)(C)OC(=O)N1CCC(CC1)CCCNC2=CC3=C(C=C2)OC=C3O

>  <InChI Std. ID>
InChI=1S/C21H30N2O4/c1-21(2,3)27-20(25)23-11-8-15(9-12-23)5-4-10-22-16-6-7-19-17(13-16)18(24)14-26-19/h6-7,13-15,22,24H,4-5,8-12H2,1-3H3

>  <InChI Key>
JQQCLHHREQYYTP-UHFFFAOYSA-N

