
 CHEMBL3329374

 34 37  0  0  0  0  0  0  0  0999 V2000
    4.0405    1.5907    2.0700 C   0  0  0  0  0
    4.2813    2.7543    1.2208 N   0  0  0  0  0
    3.4593    2.7058    0.0043 C   0  0  0  0  0
    3.9740    1.7189   -1.0461 C   0  0  0  0  0
    5.3888    2.0746   -1.4744 C   0  0  0  0  0
    6.3190    2.2925   -0.2905 C   0  0  0  0  0
    5.6829    3.0702    0.8979 C   0  0  0  0  0
    6.7141    2.7499    1.9569 C   0  0  0  0  0
    7.0609    3.5083    3.0689 C   0  0  0  0  0
    8.1644    3.0712    3.7763 C   0  0  0  0  0
    8.8530    1.9173    3.4452 C   0  0  0  0  0
    8.4953    1.1166    2.3781 C   0  0  0  0  0
    7.4326    1.5744    1.6141 C   0  0  0  0  0
    6.9351    1.0154    0.3112 C   0  0  0  0  0
    9.9344    1.7146    4.2478 O   0  0  0  0  0
    9.9323    2.9393    5.0066 C   0  0  0  0  0
    8.7388    3.7273    4.8224 O   0  0  0  0  0
    4.3857    0.6506    1.6319 H   0  0  0  0  0
    2.9680    1.4817    2.2658 H   0  0  0  0  0
    4.5030    1.7112    3.0536 H   0  0  0  0  0
    2.4171    2.4647    0.2528 H   0  0  0  0  0
    3.4250    3.7127   -0.4343 H   0  0  0  0  0
    3.3182    1.7446   -1.9225 H   0  0  0  0  0
    3.9445    0.6943   -0.6624 H   0  0  0  0  0
    5.3462    3.0065   -2.0509 H   0  0  0  0  0
    5.7899    1.3104   -2.1473 H   0  0  0  0  0
    7.1630    2.8981   -0.6676 H   0  0  0  0  0
    5.7396    4.1414    0.6688 H   0  0  0  0  0
    6.5420    4.4223    3.3249 H   0  0  0  0  0
    9.0601    0.2320    2.1183 H   0  0  0  0  0
    7.7546    0.6440   -0.3111 H   0  0  0  0  0
    6.2081    0.2181    0.4753 H   0  0  0  0  0
   10.8007    3.5415    4.6989 H   0  0  0  0  0
   10.0387    2.6977    6.0721 H   0  0  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  3 22  1  0  0  0
  4  5  1  0  0  0
  4 23  1  0  0  0
  4 24  1  0  0  0
  5  6  1  0  0  0
  5 25  1  0  0  0
  5 26  1  0  0  0
  6 14  1  0  0  0
  6  7  1  0  0  0
  6 27  1  0  0  0
  7  8  1  0  0  0
  7 28  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
 10 11  2  0  0  0
 10 17  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 12 13  2  0  0  0
 12 30  1  0  0  0
 13 14  1  0  0  0
 14 31  1  0  0  0
 14 32  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 33  1  0  0  0
 16 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3329374

>  <PubChem CID>
118712357

>  <Formula>
C14H17NO2

>  <Molecular Weight>
231.295000

>  <IUPAC Name>


>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1CCCC2C1C3=CC4=C(C=C3C2)OCO4

>  <Isomeric SMILES>
CN1CCCC2C1C3=CC4=C(C=C3C2)OCO4

>  <InChI Std. ID>
InChI=1S/C14H17NO2/c1-15-4-2-3-9-5-10-6-12-13(17-8-16-12)7-11(10)14(9)15/h6-7,9,14H,2-5,8H2,1H3

>  <InChI Key>
COEIHSXPAHBTHA-UHFFFAOYSA-N

