
 CHEMBL149491

 42 44  0  0  0  0  0  0  0  0999 V2000
    0.9826    1.0501   -1.1051 C   0  0  0  0  0
    1.6429    0.8515    0.2691 C   0  0  0  0  0
    3.1644    1.1314    0.2446 C   0  0  0  0  0
    3.4106    2.5819   -0.2144 C   0  0  0  0  0
    2.5359    3.5882    0.5024 C   0  0  0  0  0
    1.4052    3.1940    1.2553 C   0  0  0  0  0
    1.0339    1.7027    1.4181 C   0  0  0  0  0
    1.6494    1.1942    2.7579 C   0  0  0  0  0
    2.9447    0.3837    2.5838 C   0  0  0  0  0
    3.8258    0.9566    1.5688 N   0  0  0  0  0
    5.1165    0.2584    1.4414 C   0  0  0  0  0
    6.0176    0.4047    2.6744 C   0  0  0  0  0
    7.3354   -0.1877    2.4140 C   0  0  0  0  0
    8.3730   -0.6627    2.2039 N   0  0  0  0  0
   -0.4972    1.4967    1.4641 C   0  0  0  0  0
    0.6654    4.1974    1.9095 C   0  0  0  0  0
    1.0151    5.5394    1.7890 C   0  0  0  0  0
    2.1031    5.9271    1.0219 C   0  0  0  0  0
    2.8611    4.9511    0.3794 C   0  0  0  0  0
    0.2548    6.4551    2.4561 O   0  0  0  0  0
    1.5557    0.5358   -1.8841 H   0  0  0  0  0
    0.8942    2.1029   -1.3874 H   0  0  0  0  0
   -0.0254    0.6223   -1.1144 H   0  0  0  0  0
    1.4932   -0.2138    0.4990 H   0  0  0  0  0
    3.6168    0.4496   -0.4885 H   0  0  0  0  0
    3.2147    2.6644   -1.2910 H   0  0  0  0  0
    4.4671    2.8450   -0.0721 H   0  0  0  0  0
    1.8403    2.0308    3.4431 H   0  0  0  0  0
    0.9358    0.5421    3.2793 H   0  0  0  0  0
    3.4374    0.3624    3.5617 H   0  0  0  0  0
    2.7032   -0.6588    2.3399 H   0  0  0  0  0
    5.6629    0.6804    0.5859 H   0  0  0  0  0
    4.9545   -0.8033    1.2114 H   0  0  0  0  0
    5.5737   -0.0923    3.5433 H   0  0  0  0  0
    6.1360    1.4645    2.9279 H   0  0  0  0  0
   -0.9367    1.8850    2.3895 H   0  0  0  0  0
   -0.7494    0.4305    1.4211 H   0  0  0  0  0
   -1.0003    1.9960    0.6284 H   0  0  0  0  0
   -0.1856    3.9500    2.5370 H   0  0  0  0  0
    2.3806    6.9706    0.9187 H   0  0  0  0  0
    3.7208    5.2535   -0.2149 H   0  0  0  0  0
    0.6325    7.3365    2.3035 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>
CHEMBL149491

>  <PubChem CID>
73351409

>  <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>
C[C@H]1C2CC3=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-VUOHQMJNSA-N

