
 CHEMBL114203

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.3010    0.6733   -1.0401 C   0  0  0  0  0
    1.9614    0.6861    0.3436 C   0  0  0  0  0
    3.4532    1.0511    0.2897 C   0  0  0  0  0
    3.6102    2.4603   -0.3186 C   0  0  0  0  0
    2.8289    3.4848    0.4761 C   0  0  0  0  0
    1.7339    3.0978    1.2830 C   0  0  0  0  0
    1.3012    1.6175    1.4013 C   0  0  0  0  0
    1.8181    1.0888    2.7677 C   0  0  0  0  0
    3.2899    0.6306    2.7455 C   0  0  0  0  0
    4.1030    1.0562    1.6122 N   0  0  0  0  0
   -0.2354    1.4987    1.3412 C   0  0  0  0  0
    1.1539    4.0783    2.1131 C   0  0  0  0  0
    1.6474    5.3806    2.1359 C   0  0  0  0  0
    2.6808    5.7674    1.3012 C   0  0  0  0  0
    3.2597    4.8198    0.4590 C   0  0  0  0  0
    1.1057    6.2464    3.0453 O   0  0  0  0  0
    1.9230    0.1218   -1.7586 H   0  0  0  0  0
    1.1251    1.6779   -1.4381 H   0  0  0  0  0
    0.3345    0.1582   -1.0021 H   0  0  0  0  0
    1.8805   -0.3537    0.6932 H   0  0  0  0  0
    3.9808    0.3309   -0.3490 H   0  0  0  0  0
    3.2743    2.4776   -1.3568 H   0  0  0  0  0
    4.6718    2.7318   -0.3318 H   0  0  0  0  0
    1.6734    1.8250    3.5661 H   0  0  0  0  0
    1.2191    0.2164    3.0631 H   0  0  0  0  0
    3.7751    0.9889    3.6631 H   0  0  0  0  0
    3.3197   -0.4668    2.8019 H   0  0  0  0  0
    4.9974    0.5667    1.5920 H   0  0  0  0  0
   -0.7250    1.9666    2.2048 H   0  0  0  0  0
   -0.5506    0.4474    1.3333 H   0  0  0  0  0
   -0.6414    1.9776    0.4431 H   0  0  0  0  0
    0.3548    3.8214    2.8044 H   0  0  0  0  0
    3.0640    6.7804    1.3077 H   0  0  0  0  0
    4.0979    5.1125   -0.1679 H   0  0  0  0  0
    1.6959    7.0157    3.1100 H   0  0  0  0  0
  1  2  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  2 20  1  0  0  0
  3 10  1  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  4  5  1  0  0  0
  4 22  1  0  0  0
  4 23  1  0  0  0
  5 15  1  0  0  0
  5  6  2  0  0  0
  6 12  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 24  1  0  0  0
  8 25  1  0  0  0
  9 10  1  0  0  0
  9 26  1  0  0  0
  9 27  1  0  0  0
 10 28  1  0  0  0
 11 29  1  0  0  0
 11 30  1  0  0  0
 11 31  1  0  0  0
 12 13  2  0  0  0
 12 32  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 33  1  0  0  0
 15 34  1  0  0  0
 16 35  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL114203

>  <PubChem CID>
12371110

>  <Formula>
C14H19NO

>  <Molecular Weight>
217.312000

>  <IUPAC Name>


>  <XlogP>
1.300

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1C2CC3=C(C1(CCN2)C)C=C(C=C3)O

>  <Isomeric SMILES>
C[C@H]1C2CC3=C([C@]1(CCN2)C)C=C(C=C3)O

>  <InChI Std. ID>
InChI=1S/C14H19NO/c1-9-13-7-10-3-4-11(16)8-12(10)14(9,2)5-6-15-13/h3-4,8-9,13,15-16H,5-7H2,1-2H3/t9-,13?,14-/m0/s1

>  <InChI Key>
DXESFJJJWBHLJX-NCMRHJMASA-N

