
 CHEMBL2163964

 52 55  0  0  0  0  0  0  0  0999 V2000
    2.7365    1.1310    2.4600 C   0  0  0  0  0
    2.8570    1.2124    0.9430 C   0  0  0  0  0
    3.5357    2.5045    0.4288 C   0  0  0  0  0
    2.7309    3.7336    0.8978 C   0  0  0  0  0
    3.2879    4.9667    0.4399 O   0  0  0  0  0
    3.4322    4.9614   -0.9230 C   0  0  0  0  0
    3.4395    6.2168   -1.5386 C   0  0  0  0  0
    3.5885    6.3194   -2.9193 C   0  0  0  0  0
    3.7564    5.1661   -3.6803 C   0  0  0  0  0
    3.7813    3.9125   -3.0513 C   0  0  0  0  0
    3.6096    3.7824   -1.6623 C   0  0  0  0  0
    3.6423    2.5001   -1.0571 N   0  0  0  0  0
    4.1192    1.4370   -1.8152 C   0  0  0  0  0
    4.3357    1.4368   -3.1409 C   0  0  0  0  0
    4.0453    2.7027   -3.8631 C   0  0  0  0  0
    4.0651    2.7675   -5.0907 O   0  0  0  0  0
    4.8974    0.2119   -3.7879 C   0  0  0  0  0
    5.1369   -0.8090   -3.1502 O   0  0  0  0  0
    5.1422    0.3421   -5.1306 N   0  0  0  0  0
    5.7083   -0.7078   -5.9736 C   0  0  0  0  0
    4.5969   -1.6751   -6.4009 C   0  0  0  0  0
    5.0011   -2.7538   -7.4062 C   0  0  0  0  0
    5.2168   -2.1990   -8.8108 C   0  0  0  0  0
    6.6235   -1.6784   -9.0885 C   0  0  0  0  0
    7.3371   -0.9881   -7.9316 C   0  0  0  0  0
    6.4621   -0.0326   -7.1294 C   0  0  0  0  0
    2.3656    0.1431    2.7522 H   0  0  0  0  0
    2.0318    1.8694    2.8526 H   0  0  0  0  0
    3.7086    1.2830    2.9393 H   0  0  0  0  0
    1.8589    1.1132    0.4974 H   0  0  0  0  0
    3.4254    0.3326    0.6252 H   0  0  0  0  0
    4.5547    2.5721    0.8327 H   0  0  0  0  0
    2.7325    3.7959    1.9904 H   0  0  0  0  0
    1.6812    3.6764    0.5788 H   0  0  0  0  0
    3.3195    7.1144   -0.9369 H   0  0  0  0  0
    3.5838    7.2950   -3.3991 H   0  0  0  0  0
    3.8887    5.2445   -4.7574 H   0  0  0  0  0
    4.3432    0.5422   -1.2409 H   0  0  0  0  0
    4.8111    1.1924   -5.5903 H   0  0  0  0  0
    6.4281   -1.2619   -5.3571 H   0  0  0  0  0
    3.7455   -1.1081   -6.8007 H   0  0  0  0  0
    4.2145   -2.1789   -5.5029 H   0  0  0  0  0
    5.8772   -3.3118   -7.0569 H   0  0  0  0  0
    4.1758   -3.4756   -7.4572 H   0  0  0  0  0
    5.0047   -2.9893   -9.5421 H   0  0  0  0  0
    4.4865   -1.4056   -9.0141 H   0  0  0  0  0
    7.2533   -2.5114   -9.4252 H   0  0  0  0  0
    6.5680   -0.9871   -9.9395 H   0  0  0  0  0
    7.7854   -1.7373   -7.2679 H   0  0  0  0  0
    8.1789   -0.4238   -8.3535 H   0  0  0  0  0
    7.1239    0.7309   -6.6968 H   0  0  0  0  0
    5.7697    0.5111   -7.7844 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
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  8  9  2  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 20 26  1  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 21 42  1  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
 22 44  1  0  0  0
 23 24  1  0  0  0
 23 45  1  0  0  0
 23 46  1  0  0  0
 24 25  1  0  0  0
 24 47  1  0  0  0
 24 48  1  0  0  0
 25 26  1  0  0  0
 25 49  1  0  0  0
 25 50  1  0  0  0
 26 51  1  0  0  0
 26 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2163964

>  <PubChem CID>
60195745

>  <Formula>
C21H26N2O3

>  <Molecular Weight>
354.450000

>  <IUPAC Name>


>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC1COC2=CC=CC3=C2N1C=C(C3=O)C(=O)NC4CCCCCC4

>  <Isomeric SMILES>
CCC1COC2=CC=CC3=C2N1C=C(C3=O)C(=O)NC4CCCCCC4

>  <InChI Std. ID>
InChI=1S/C21H26N2O3/c1-2-15-13-26-18-11-7-10-16-19(18)23(15)12-17(20(16)24)21(25)22-14-8-5-3-4-6-9-14/h7,10-12,14-15H,2-6,8-9,13H2,1H3,(H,22,25)

>  <InChI Key>
JDKSZSKJOBLXNT-UHFFFAOYSA-N

