
 CHEMBL271026

 41 43  0  0  0  0  0  0  0  0999 V2000
    1.0209    1.0939   -0.9679 C   0  0  0  0  0
    1.7852    0.8751    0.3484 C   0  0  0  0  0
    3.2957    1.1625    0.2029 C   0  0  0  0  0
    3.5154    2.6396   -0.1907 C   0  0  0  0  0
    2.6369    3.6251    0.5499 C   0  0  0  0  0
    1.5462    3.2060    1.3446 C   0  0  0  0  0
    1.2603    1.7055    1.5570 C   0  0  0  0  0
    2.0320    1.2680    2.8417 C   0  0  0  0  0
    3.2587    0.3928    2.5591 C   0  0  0  0  0
    4.0588    0.8933    1.4441 N   0  0  0  0  0
    5.2832    0.0957    1.2212 C   0  0  0  0  0
    5.0281   -1.3716    0.8804 C   0  0  0  0  0
    4.0653   -1.8554    0.3028 O   0  0  0  0  0
    6.0468   -2.1691    1.2673 O   0  0  0  0  0
   -0.2450    1.4180    1.7576 C   0  0  0  0  0
    0.7784    4.1922    1.9924 C   0  0  0  0  0
    1.0650    5.5444    1.8292 C   0  0  0  0  0
    2.1195    5.9572    1.0290 C   0  0  0  0  0
    2.9029    4.9974    0.3912 C   0  0  0  0  0
    0.2777    6.4433    2.4869 O   0  0  0  0  0
    1.5233    0.5760   -1.7923 H   0  0  0  0  0
    0.9299    2.1492   -1.2394 H   0  0  0  0  0
    0.0087    0.6819   -0.9013 H   0  0  0  0  0
    1.6588   -0.1943    0.5717 H   0  0  0  0  0
    3.6860    0.5467   -0.6173 H   0  0  0  0  0
    3.3083    2.7528   -1.2632 H   0  0  0  0  0
    4.5702    2.9114   -0.0507 H   0  0  0  0  0
    2.3491    2.1403    3.4291 H   0  0  0  0  0
    1.3732    0.6934    3.5062 H   0  0  0  0  0
    3.8698    0.3643    3.4700 H   0  0  0  0  0
    2.9237   -0.6370    2.3842 H   0  0  0  0  0
    5.8928    0.1383    2.1319 H   0  0  0  0  0
    5.8839    0.5335    0.4151 H   0  0  0  0  0
    5.7534   -3.0662    0.9987 H   0  0  0  0  0
   -0.6125    1.8005    2.7164 H   0  0  0  0  0
   -0.4392    0.3389    1.7557 H   0  0  0  0  0
   -0.8555    1.8721    0.9692 H   0  0  0  0  0
   -0.0466    3.9253    2.6459 H   0  0  0  0  0
    2.3494    7.0085    0.8935 H   0  0  0  0  0
    3.7327    5.3209   -0.2339 H   0  0  0  0  0
    0.6073    7.3364    2.2961 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 14  1  0  0  0
 12 13  2  0  0  0
 14 34  1  0  0  0
 15 35  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 16 17  2  0  0  0
 16 38  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 39  1  0  0  0
 19 40  1  0  0  0
 20 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL271026

>  <PubChem CID>
44455968

>  <Formula>
C16H21NO3

>  <Molecular Weight>
275.348000

>  <IUPAC Name>


>  <XlogP>
-0.900

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1C2CC3=C(C1(CCN2CC(=O)O)C)C=C(C=C3)O

>  <Isomeric SMILES>
C[C@H]1C2CC3=C([C@]1(CCN2CC(=O)O)C)C=C(C=C3)O

>  <InChI Std. ID>
InChI=1S/C16H21NO3/c1-10-14-7-11-3-4-12(18)8-13(11)16(10,2)5-6-17(14)9-15(19)20/h3-4,8,10,14,18H,5-7,9H2,1-2H3,(H,19,20)/t10-,14?,16-/m0/s1

>  <InChI Key>
BLVJRSYXUQVYGU-PRHRJOMZSA-N

