
 CHEMBL148086

 42 44  0  0  0  0  0  0  0  0999 V2000
    1.0283    1.1080   -1.1101 C   0  0  0  0  0
    1.6254    0.8684    0.2868 C   0  0  0  0  0
    3.1538    1.0984    0.3234 C   0  0  0  0  0
    3.4716    2.5531   -0.0772 C   0  0  0  0  0
    2.5740    3.5775    0.5832 C   0  0  0  0  0
    1.3916    3.2086    1.2652 C   0  0  0  0  0
    0.9973    1.7244    1.4221 C   0  0  0  0  0
    1.5719    1.2209    2.7814 C   0  0  0  0  0
    2.8174    0.3321    2.6430 C   0  0  0  0  0
    3.7687    0.8453    1.6574 N   0  0  0  0  0
    4.9841    0.0176    1.5355 C   0  0  0  0  0
    5.8635    0.0096    2.7927 C   0  0  0  0  0
    7.0982   -0.7476    2.5442 C   0  0  0  0  0
    8.0665   -1.3536    2.3442 N   0  0  0  0  0
   -0.5362    1.5294    1.4273 C   0  0  0  0  0
    0.6198    4.2297    1.8513 C   0  0  0  0  0
    0.9906    5.5660    1.7324 C   0  0  0  0  0
    2.1350    5.9294    1.0390 C   0  0  0  0  0
    2.9244    4.9348    0.4659 C   0  0  0  0  0
    0.1922    6.5006    2.3243 O   0  0  0  0  0
    1.6082    0.5746   -1.8711 H   0  0  0  0  0
    0.9996    2.1655   -1.3868 H   0  0  0  0  0
    0.0033    0.7263   -1.1632 H   0  0  0  0  0
    1.4330   -0.1945    0.4945 H   0  0  0  0  0
    3.6068    0.4314   -0.4228 H   0  0  0  0  0
    3.3598    2.6588   -1.1642 H   0  0  0  0  0
    4.5213    2.7834    0.1485 H   0  0  0  0  0
    1.8093    2.0644    3.4436 H   0  0  0  0  0
    0.8177    0.6300    3.3180 H   0  0  0  0  0
    3.2794    0.2801    3.6349 H   0  0  0  0  0
    2.5152   -0.6928    2.3912 H   0  0  0  0  0
    5.5967    0.4138    0.7133 H   0  0  0  0  0
    4.7158   -1.0101    1.2549 H   0  0  0  0  0
    5.3370   -0.4488    3.6360 H   0  0  0  0  0
    6.1140    1.0371    3.0809 H   0  0  0  0  0
   -0.9976    1.9253    2.3389 H   0  0  0  0  0
   -0.7943    0.4648    1.3827 H   0  0  0  0  0
   -1.0134    2.0280    0.5762 H   0  0  0  0  0
   -0.2766    4.0025    2.4205 H   0  0  0  0  0
    2.4305    6.9682    0.9384 H   0  0  0  0  0
    3.8252    5.2189   -0.0741 H   0  0  0  0  0
    0.5801    7.3774    2.1704 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  2 24  1  0  0  0
  3 10  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  4 27  1  0  0  0
  5 19  1  0  0  0
  5  6  2  0  0  0
  6 16  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 15  1  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 32  1  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 12 35  1  0  0  0
 13 14  3  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 16 17  2  0  0  0
 16 39  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 40  1  0  0  0
 19 41  1  0  0  0
 20 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL148086

>  <PubChem CID>
44364582

>  <Formula>
C17H22N2O

>  <Molecular Weight>
270.376000

>  <IUPAC Name>


>  <XlogP>
1.500

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1C2CC3=C(C1(CCN2CCC#N)C)C=C(C=C3)O

>  <Isomeric SMILES>
CC1C2CC3=C([C@]1(CCN2CCC#N)C)C=C(C=C3)O

>  <InChI Std. ID>
InChI=1S/C17H22N2O/c1-12-16-10-13-4-5-14(20)11-15(13)17(12,2)6-9-19(16)8-3-7-18/h4-5,11-12,16,20H,3,6,8-10H2,1-2H3/t12?,16?,17-/m0/s1

>  <InChI Key>
DHJAHFWTVDJKOO-SEFLRBGSSA-N

