
 CHEMBL2326501

 63 65  0  0  0  0  0  0  0  0999 V2000
    6.9117   -0.5201    4.6179 C   0  0  0  0  0
    6.0458   -0.1023    3.4398 C   0  0  0  0  0
    6.5975    1.1492    2.7557 C   0  0  0  0  0
    5.7263    1.5623    1.5670 C   0  0  0  0  0
    6.1629    2.8814    0.9213 C   0  0  0  0  0
    7.5448    2.8059    0.2661 C   0  0  0  0  0
    7.9099    4.0921   -0.4766 C   0  0  0  0  0
    7.9686    5.1694    0.4613 O   0  0  0  0  0
    8.8963    6.1477    0.2506 C   0  0  0  0  0
    8.5466    7.4208    0.7035 C   0  0  0  0  0
    9.4498    8.4885    0.6113 C   0  0  0  0  0
   10.7269    8.2897    0.0791 C   0  0  0  0  0
   11.0671    7.0145   -0.3765 C   0  0  0  0  0
   10.1652    5.9480   -0.2800 C   0  0  0  0  0
   11.6165    9.3833    0.0709 N   0  0  0  0  0
   12.9386    9.3670   -0.3073 C   0  0  0  0  0
   13.5466    8.4146   -0.7745 O   0  0  0  0  0
   13.5029   10.6205   -0.0555 O   0  0  0  0  0
   14.8897   10.7098   -0.2746 C   0  0  0  0  0
   15.6760   11.1728    0.7714 C   0  0  0  0  0
   17.0513   11.2447    0.5881 C   0  0  0  0  0
   17.6226   10.8273   -0.6234 C   0  0  0  0  0
   16.8486   10.3275   -1.6883 C   0  0  0  0  0
   15.4591   10.3541   -1.5041 C   0  0  0  0  0
   17.4614    9.8563   -2.8636 N   0  0  0  0  0
   18.5986    8.9190   -2.6618 C   0  0  0  0  0
   18.0958    7.4636   -2.4860 C   0  0  0  0  0
   17.2664    6.9891   -3.6166 N   0  0  0  0  0
   16.1447    7.9367   -3.8062 C   0  0  0  0  0
   16.6082    9.4054   -3.9912 C   0  0  0  0  0
    6.4980   -1.4144    5.0943 H   0  0  0  0  0
    6.9604    0.2739    5.3700 H   0  0  0  0  0
    7.9318   -0.7492    4.2934 H   0  0  0  0  0
    5.0252    0.0850    3.7930 H   0  0  0  0  0
    5.9945   -0.9280    2.7204 H   0  0  0  0  0
    7.6213    0.9499    2.4198 H   0  0  0  0  0
    6.6465    1.9716    3.4795 H   0  0  0  0  0
    4.6887    1.6756    1.9050 H   0  0  0  0  0
    5.7271    0.7656    0.8131 H   0  0  0  0  0
    6.1453    3.6780    1.6744 H   0  0  0  0  0
    5.4219    3.1505    0.1585 H   0  0  0  0  0
    7.5731    1.9664   -0.4380 H   0  0  0  0  0
    8.3033    2.6221    1.0354 H   0  0  0  0  0
    7.1436    4.3321   -1.2223 H   0  0  0  0  0
    8.8443    3.9156   -1.0142 H   0  0  0  0  0
    7.5659    7.5821    1.1440 H   0  0  0  0  0
    9.1430    9.4618    0.9840 H   0  0  0  0  0
   12.0436    6.7927   -0.7952 H   0  0  0  0  0
   10.5159    4.9702   -0.5905 H   0  0  0  0  0
   11.2952   10.2625    0.4496 H   0  0  0  0  0
   15.2304   11.4664    1.7159 H   0  0  0  0  0
   17.6906   11.6129    1.3863 H   0  0  0  0  0
   18.7009   10.9168   -0.7274 H   0  0  0  0  0
   14.7843   10.0324   -2.2877 H   0  0  0  0  0
   19.2460    9.1892   -1.8225 H   0  0  0  0  0
   19.2372    8.9670   -3.5539 H   0  0  0  0  0
   18.9594    6.7961   -2.3911 H   0  0  0  0  0
   17.5226    7.3722   -1.5551 H   0  0  0  0  0
   17.8396    7.0078   -4.4591 H   0  0  0  0  0
   15.5766    7.6269   -4.6902 H   0  0  0  0  0
   15.4634    7.8476   -2.9527 H   0  0  0  0  0
   17.2093    9.4646   -4.9085 H   0  0  0  0  0
   15.7593   10.0758   -4.1646 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
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 11 12  2  0  0  0
 11 47  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 48  1  0  0  0
 14 49  1  0  0  0
 15 16  1  0  0  0
 15 50  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 51  1  0  0  0
 21 22  2  0  0  0
 21 52  1  0  0  0
 22 23  1  0  0  0
 22 53  1  0  0  0
 23 24  2  0  0  0
 23 25  1  0  0  0
 24 54  1  0  0  0
 25 30  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 55  1  0  0  0
 26 56  1  0  0  0
 27 28  1  0  0  0
 27 57  1  0  0  0
 27 58  1  0  0  0
 28 29  1  0  0  0
 28 59  1  0  0  0
 29 30  1  0  0  0
 29 60  1  0  0  0
 29 61  1  0  0  0
 30 62  1  0  0  0
 30 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2326501

>  <PubChem CID>
71541072

>  <Formula>
C24H33N3O3

>  <Molecular Weight>
411.546000

>  <IUPAC Name>
(3-piperazin-1-ylphenyl) N-(4-heptoxyphenyl)carbamate

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCCCOC1=CC=C(C=C1)NC(=O)OC2=CC=CC(=C2)N3CCNCC3

>  <Isomeric SMILES>
CCCCCCCOC1=CC=C(C=C1)NC(=O)OC2=CC=CC(=C2)N3CCNCC3

>  <InChI Std. ID>
InChI=1S/C24H33N3O3/c1-2-3-4-5-6-18-29-22-12-10-20(11-13-22)26-24(28)30-23-9-7-8-21(19-23)27-16-14-25-15-17-27/h7-13,19,25H,2-6,14-18H2,1H3,(H,26,28)

>  <InChI Key>
KRCLPAGVJVBLJR-UHFFFAOYSA-N

