
 CHEMBL64021

 60 62  0  0  0  0  0  0  0  0999 V2000
    9.2051   -0.4677    2.6296 C   0  0  0  0  0
    8.1128   -0.8360    1.6425 C   0  0  0  0  0
    7.5281    0.3514    1.0894 O   0  0  0  0  0
    8.1501    0.8771   -0.0004 C   0  0  0  0  0
    9.1474    0.3878   -0.5208 O   0  0  0  0  0
    7.5476    2.0470   -0.4382 N   0  0  0  0  0
    8.2926    2.8591   -1.3997 C   0  0  0  0  0
    7.4600    3.9834   -2.0466 C   0  0  0  0  0
    6.6435    4.7766   -1.0970 N   0  0  0  0  0
    5.7882    3.8290   -0.3527 C   0  0  0  0  0
    6.5600    2.7319    0.3984 C   0  0  0  0  0
    7.4971    5.6152   -0.2370 C   0  0  0  0  0
    6.7102    6.5214    0.7152 C   0  0  0  0  0
    7.6428    7.4432    1.4970 C   0  0  0  0  0
    6.8632    8.2584    2.3757 O   0  0  0  0  0
    7.0403    8.1041    3.7207 C   0  0  0  0  0
    7.4331    6.9299    4.3612 C   0  0  0  0  0
    7.5910    6.9110    5.7526 C   0  0  0  0  0
    7.3468    8.0627    6.5117 C   0  0  0  0  0
    6.8809    9.2167    5.8767 C   0  0  0  0  0
    6.7357    9.2331    4.4864 C   0  0  0  0  0
    7.5442    7.9961    7.9831 C   0  0  0  0  0
    7.2936    6.9391    8.5605 O   0  0  0  0  0
    8.0509    9.1535    8.7731 C   0  0  0  0  0
    7.7322    9.2160   10.1378 C   0  0  0  0  0
    8.2091   10.2632   10.9391 C   0  0  0  0  0
    8.9899   11.2659   10.3538 C   0  0  0  0  0
    9.3275   11.1995    9.0014 C   0  0  0  0  0
    8.8735   10.1388    8.2147 C   0  0  0  0  0
    7.8462   10.3283   12.3934 C   0  0  0  0  0
    9.6176   -1.3627    3.1036 H   0  0  0  0  0
    8.8125    0.1953    3.4078 H   0  0  0  0  0
   10.0183    0.0716    2.1335 H   0  0  0  0  0
    7.3129   -1.3717    2.1641 H   0  0  0  0  0
    8.4869   -1.5019    0.8568 H   0  0  0  0  0
    8.6939    2.2059   -2.1833 H   0  0  0  0  0
    9.1529    3.2828   -0.8678 H   0  0  0  0  0
    8.1162    4.6433   -2.6274 H   0  0  0  0  0
    6.7779    3.5324   -2.7801 H   0  0  0  0  0
    5.1202    4.3561    0.3361 H   0  0  0  0  0
    5.1163    3.3459   -1.0758 H   0  0  0  0  0
    7.0952    3.1550    1.2573 H   0  0  0  0  0
    5.8443    2.0003    0.7909 H   0  0  0  0  0
    8.1037    6.2606   -0.8860 H   0  0  0  0  0
    8.2013    5.0124    0.3478 H   0  0  0  0  0
    6.1271    5.9324    1.4315 H   0  0  0  0  0
    5.9876    7.1283    0.1552 H   0  0  0  0  0
    8.1480    8.1238    0.8018 H   0  0  0  0  0
    8.4365    6.8834    2.0040 H   0  0  0  0  0
    7.6052    6.0102    3.8119 H   0  0  0  0  0
    7.9022    5.9917    6.2462 H   0  0  0  0  0
    6.6174   10.1053    6.4435 H   0  0  0  0  0
    6.3830   10.1358    3.9924 H   0  0  0  0  0
    7.1141    8.4356   10.5800 H   0  0  0  0  0
    9.3542   12.0980   10.9529 H   0  0  0  0  0
    9.9555   11.9716    8.5629 H   0  0  0  0  0
    9.1851   10.0936    7.1749 H   0  0  0  0  0
    7.8153    9.3245   12.8301 H   0  0  0  0  0
    6.8671   10.8010   12.5156 H   0  0  0  0  0
    8.5875   10.9038   12.9581 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 11 42  1  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 12 45  1  0  0  0
 13 14  1  0  0  0
 13 46  1  0  0  0
 13 47  1  0  0  0
 14 15  1  0  0  0
 14 48  1  0  0  0
 14 49  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 50  1  0  0  0
 18 19  2  0  0  0
 18 51  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 52  1  0  0  0
 21 53  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 54  1  0  0  0
 26 27  2  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 27 55  1  0  0  0
 28 29  2  0  0  0
 28 56  1  0  0  0
 29 57  1  0  0  0
 30 58  1  0  0  0
 30 59  1  0  0  0
 30 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL64021

>  <PubChem CID>
44304282

>  <Formula>
C24H30N2O4

>  <Molecular Weight>
410.514000

>  <IUPAC Name>
ethyl 4-[3-[4-(3-methylbenzoyl)phenoxy]propyl]piperazine-1-carboxylate

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOC(=O)N1CCN(CC1)CCCOC2=CC=C(C=C2)C(=O)C3=CC(=CC=C3)C

>  <Isomeric SMILES>
CCOC(=O)N1CCN(CC1)CCCOC2=CC=C(C=C2)C(=O)C3=CC(=CC=C3)C

>  <InChI Std. ID>
InChI=1S/C24H30N2O4/c1-3-29-24(28)26-15-13-25(14-16-26)12-5-17-30-22-10-8-20(9-11-22)23(27)21-7-4-6-19(2)18-21/h4,6-11,18H,3,5,12-17H2,1-2H3

>  <InChI Key>
CHEGJFNZXABNBU-UHFFFAOYSA-N

