
 CHEMBL61070

 63 65  0  0  0  0  0  0  0  0999 V2000
    1.8422    8.8912    7.1957 C   0  0  0  0  0
    3.2790    8.6290    6.7903 C   0  0  0  0  0
    3.3612    8.3042    5.3942 O   0  0  0  0  0
    3.4949    9.3559    4.5444 C   0  0  0  0  0
    3.4334   10.5298    4.8987 O   0  0  0  0  0
    3.7649    8.9605    3.2418 N   0  0  0  0  0
    4.1298    7.5694    2.9667 C   0  0  0  0  0
    4.2270    7.2540    1.4664 C   0  0  0  0  0
    5.0588    8.2065    0.6999 N   0  0  0  0  0
    4.4577    9.5490    0.8823 C   0  0  0  0  0
    4.2992    9.9916    2.3506 C   0  0  0  0  0
    6.4832    8.2103    1.0974 C   0  0  0  0  0
    7.1613    6.8476    0.9165 C   0  0  0  0  0
    8.6556    6.8733    1.2384 C   0  0  0  0  0
    8.8446    7.2936    2.5912 O   0  0  0  0  0
   10.0298    6.9807    3.1972 C   0  0  0  0  0
   11.0755    6.2531    2.6335 C   0  0  0  0  0
   12.2000    5.9276    3.4008 C   0  0  0  0  0
   12.3125    6.3544    4.7304 C   0  0  0  0  0
   11.2908    7.1317    5.2793 C   0  0  0  0  0
   10.1526    7.4283    4.5169 C   0  0  0  0  0
   13.5142    5.9117    5.5001 C   0  0  0  0  0
   14.0709    4.8733    5.1458 O   0  0  0  0  0
   14.0310    6.7586    6.6668 C   0  0  0  0  0
   13.3714    6.3816    7.9987 C   0  0  0  0  0
   13.9091    5.0856    8.5982 C   0  0  0  0  0
   15.4242    5.1203    8.7431 C   0  0  0  0  0
   16.1030    5.4130    7.4119 C   0  0  0  0  0
   15.5682    6.6906    6.7600 C   0  0  0  0  0
    1.7790    9.1094    8.2658 H   0  0  0  0  0
    1.2164    8.0204    6.9758 H   0  0  0  0  0
    1.4227    9.7358    6.6407 H   0  0  0  0  0
    3.6644    7.7652    7.3408 H   0  0  0  0  0
    3.9274    9.4779    7.0376 H   0  0  0  0  0
    3.3828    6.9103    3.4234 H   0  0  0  0  0
    5.0849    7.3728    3.4657 H   0  0  0  0  0
    4.5689    6.2243    1.3200 H   0  0  0  0  0
    3.2146    7.2705    1.0392 H   0  0  0  0  0
    5.0333   10.3010    0.3287 H   0  0  0  0  0
    3.4647    9.5395    0.4124 H   0  0  0  0  0
    5.2715   10.2984    2.7555 H   0  0  0  0  0
    3.6453   10.8708    2.3978 H   0  0  0  0  0
    6.6129    8.5451    2.1322 H   0  0  0  0  0
    7.0116    8.9351    0.4647 H   0  0  0  0  0
    7.0226    6.4939   -0.1119 H   0  0  0  0  0
    6.6983    6.1155    1.5877 H   0  0  0  0  0
    9.1842    7.5625    0.5706 H   0  0  0  0  0
    9.0223    5.8536    1.0795 H   0  0  0  0  0
   11.0505    5.9000    1.6085 H   0  0  0  0  0
   12.9901    5.3265    2.9525 H   0  0  0  0  0
   11.3313    7.4922    6.3015 H   0  0  0  0  0
    9.3442    8.0029    4.9646 H   0  0  0  0  0
   13.7807    7.8015    6.4310 H   0  0  0  0  0
   12.2863    6.2884    7.8942 H   0  0  0  0  0
   13.5470    7.1958    8.7143 H   0  0  0  0  0
   13.4525    4.9242    9.5816 H   0  0  0  0  0
   13.6155    4.2368    7.9694 H   0  0  0  0  0
   15.7064    5.8874    9.4746 H   0  0  0  0  0
   15.7784    4.1602    9.1353 H   0  0  0  0  0
   17.1842    5.5078    7.5662 H   0  0  0  0  0
   15.9641    4.5585    6.7403 H   0  0  0  0  0
   15.9165    7.5465    7.3528 H   0  0  0  0  0
   16.0159    6.7987    5.7644 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  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 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 41  1  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 13 46  1  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 14 48  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 49  1  0  0  0
 18 19  2  0  0  0
 18 50  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 51  1  0  0  0
 21 52  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 29  1  0  0  0
 24 25  1  0  0  0
 24 53  1  0  0  0
 25 26  1  0  0  0
 25 54  1  0  0  0
 25 55  1  0  0  0
 26 27  1  0  0  0
 26 56  1  0  0  0
 26 57  1  0  0  0
 27 28  1  0  0  0
 27 58  1  0  0  0
 27 59  1  0  0  0
 28 29  1  0  0  0
 28 60  1  0  0  0
 28 61  1  0  0  0
 29 62  1  0  0  0
 29 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL61070

>  <PubChem CID>
44304088

>  <Formula>
C23H34N2O4

>  <Molecular Weight>
402.535000

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

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOC(=O)N1CCN(CC1)CCCOC2=CC=C(C=C2)C(=O)C3CCCCC3

>  <Isomeric SMILES>
CCOC(=O)N1CCN(CC1)CCCOC2=CC=C(C=C2)C(=O)C3CCCCC3

>  <InChI Std. ID>
InChI=1S/C23H34N2O4/c1-2-28-23(27)25-16-14-24(15-17-25)13-6-18-29-21-11-9-20(10-12-21)22(26)19-7-4-3-5-8-19/h9-12,19H,2-8,13-18H2,1H3

>  <InChI Key>
CFANDXVYVGVAJZ-UHFFFAOYSA-N

