
 CHEMBL160019

 52 55  0  0  0  0  0  0  0  0999 V2000
    1.0539    1.2606    0.7526 C   0  0  0  0  0
    2.2966    0.8038    0.2394 O   0  0  0  0  0
    3.3687    1.6640    0.3084 C   0  0  0  0  0
    3.3340    2.8907    0.9905 C   0  0  0  0  0
    4.4571    3.7192    1.0266 C   0  0  0  0  0
    5.6234    3.3284    0.3868 C   0  0  0  0  0
    5.6696    2.1115   -0.2966 C   0  0  0  0  0
    4.5525    1.2548   -0.3602 C   0  0  0  0  0
    4.6038    0.0128   -1.0471 N   0  0  0  0  0
    4.7228   -1.1209   -0.1008 C   0  0  0  0  0
    4.8159   -2.4865   -0.8343 C   0  0  0  0  0
    5.8178   -2.5583   -1.9344 N   0  0  0  0  0
    5.4811   -1.4529   -2.8660 C   0  0  0  0  0
    5.4992   -0.0511   -2.2207 C   0  0  0  0  0
    7.1822   -2.4707   -1.3773 C   0  0  0  0  0
    8.3051   -2.5238   -2.4276 C   0  0  0  0  0
    9.7246   -2.3958   -1.8392 C   0  0  0  0  0
   10.0778   -3.5555   -0.8702 C   0  0  0  0  0
   11.5188   -3.4553   -0.3322 C   0  0  0  0  0
   11.7309   -2.0694    0.1338 C   0  0  0  0  0
   11.0405   -0.9376   -0.2313 C   0  0  0  0  0
    9.9575   -1.0063   -1.1941 C   0  0  0  0  0
    9.3211   -0.0064   -1.5169 O   0  0  0  0  0
   11.6183    0.1199    0.5093 C   0  0  0  0  0
   12.6230   -0.4486    1.2641 C   0  0  0  0  0
   12.6970   -1.7912    1.0388 O   0  0  0  0  0
    0.7094    2.1514    0.2169 H   0  0  0  0  0
    1.1115    1.4433    1.8308 H   0  0  0  0  0
    0.3147    0.4695    0.5944 H   0  0  0  0  0
    2.4451    3.2326    1.5080 H   0  0  0  0  0
    4.4194    4.6656    1.5581 H   0  0  0  0  0
    6.5063    3.9612    0.4191 H   0  0  0  0  0
    6.6151    1.8400   -0.7551 H   0  0  0  0  0
    3.8524   -1.1653    0.5640 H   0  0  0  0  0
    5.6064   -0.9874    0.5361 H   0  0  0  0  0
    5.0126   -3.2801   -0.1027 H   0  0  0  0  0
    3.8311   -2.7218   -1.2607 H   0  0  0  0  0
    6.1409   -1.4698   -3.7396 H   0  0  0  0  0
    4.4779   -1.6427   -3.2725 H   0  0  0  0  0
    6.5348    0.1837   -1.9594 H   0  0  0  0  0
    5.1681    0.6804   -2.9679 H   0  0  0  0  0
    7.3081   -3.3296   -0.7080 H   0  0  0  0  0
    7.3095   -1.5778   -0.7582 H   0  0  0  0  0
    8.1786   -1.7140   -3.1555 H   0  0  0  0  0
    8.2319   -3.4635   -2.9880 H   0  0  0  0  0
   10.4282   -2.4425   -2.6828 H   0  0  0  0  0
    9.9444   -4.5207   -1.3720 H   0  0  0  0  0
    9.3958   -3.5397   -0.0106 H   0  0  0  0  0
   12.2336   -3.6892   -1.1288 H   0  0  0  0  0
   11.6675   -4.1736    0.4803 H   0  0  0  0  0
   11.3386    1.1651    0.4932 H   0  0  0  0  0
   13.3377   -0.0575    1.9751 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  5  6  2  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 22  1  0  0  0
 17 46  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 19 50  1  0  0  0
 20 26  1  0  0  0
 20 21  2  0  0  0
 21 24  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 24 25  2  0  0  0
 24 51  1  0  0  0
 25 26  1  0  0  0
 25 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL160019

>  <PubChem CID>
11760018

>  <Formula>
C21H26N2O3

>  <Molecular Weight>
354.450000

>  <IUPAC Name>
5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-1-benzofuran-4-one

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCC3CCC4=C(C3=O)C=CO4

>  <Isomeric SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCC3CCC4=C(C3=O)C=CO4

>  <InChI Std. ID>
InChI=1S/C21H26N2O3/c1-25-20-5-3-2-4-18(20)23-13-11-22(12-14-23)10-8-16-6-7-19-17(21(16)24)9-15-26-19/h2-5,9,15-16H,6-8,10-14H2,1H3

>  <InChI Key>
ISMVUGWKBNSWMT-UHFFFAOYSA-N

