
 CHEMBL2163578

 52 55  0  0  0  0  0  0  0  0999 V2000
    2.9282    1.2703    2.6009 C   0  0  0  0  0
    3.0242    1.2561    1.0800 C   0  0  0  0  0
    3.5817    2.5597    0.4633 C   0  0  0  0  0
    2.7148    3.7628    0.8831 C   0  0  0  0  0
    3.2316    5.0019    0.3907 O   0  0  0  0  0
    3.4367    4.9561   -0.9638 C   0  0  0  0  0
    3.4715    6.1945   -1.6113 C   0  0  0  0  0
    3.6679    6.2605   -2.9883 C   0  0  0  0  0
    3.8441    5.0863   -3.7153 C   0  0  0  0  0
    3.8325    3.8470   -3.0571 C   0  0  0  0  0
    3.6316    3.7569   -1.6678 C   0  0  0  0  0
    3.6380    2.4914   -1.0246 N   0  0  0  0  0
    4.0137    1.3812   -1.7676 C   0  0  0  0  0
    4.2229    1.3378   -3.0939 C   0  0  0  0  0
    4.0645    2.6103   -3.8406 C   0  0  0  0  0
    4.1446    2.6541   -5.0665 O   0  0  0  0  0
    4.6096    0.0356   -3.7136 C   0  0  0  0  0
    4.7490   -0.9828   -3.0410 O   0  0  0  0  0
    4.7920    0.0676   -5.0724 N   0  0  0  0  0
    5.0962   -1.1167   -5.8701 C   0  0  0  0  0
    3.8089   -1.9153   -6.1151 C   0  0  0  0  0
    3.9641   -3.1613   -6.9867 C   0  0  0  0  0
    4.1612   -2.8291   -8.4618 C   0  0  0  0  0
    5.6052   -2.5719   -8.8801 C   0  0  0  0  0
    6.4948   -1.8347   -7.8849 C   0  0  0  0  0
    5.8234   -0.6789   -7.1500 C   0  0  0  0  0
    2.6702    0.2710    2.9673 H   0  0  0  0  0
    2.1506    1.9539    2.9528 H   0  0  0  0  0
    3.8826    1.5595    3.0520 H   0  0  0  0  0
    2.0363    1.0330    0.6584 H   0  0  0  0  0
    3.6742    0.4139    0.8208 H   0  0  0  0  0
    4.6073    2.7184    0.8239 H   0  0  0  0  0
    2.6949    3.8643    1.9720 H   0  0  0  0  0
    1.6749    3.6495    0.5477 H   0  0  0  0  0
    3.3332    7.1080   -1.0379 H   0  0  0  0  0
    3.6858    7.2235   -3.4922 H   0  0  0  0  0
    4.0033    5.1369   -4.7905 H   0  0  0  0  0
    4.1399    0.4728   -1.1864 H   0  0  0  0  0
    4.5734    0.9384   -5.5594 H   0  0  0  0  0
    5.7758   -1.7365   -5.2708 H   0  0  0  0  0
    3.0414   -1.2588   -6.5466 H   0  0  0  0  0
    3.4068   -2.2351   -5.1446 H   0  0  0  0  0
    4.7658   -3.8078   -6.6120 H   0  0  0  0  0
    3.0344   -3.7378   -6.8972 H   0  0  0  0  0
    3.7854   -3.6651   -9.0655 H   0  0  0  0  0
    3.5416   -1.9659   -8.7355 H   0  0  0  0  0
    6.0846   -3.5314   -9.1128 H   0  0  0  0  0
    5.5888   -2.0147   -9.8257 H   0  0  0  0  0
    6.9099   -2.5478   -7.1619 H   0  0  0  0  0
    7.3566   -1.4435   -8.4410 H   0  0  0  0  0
    6.6136    0.0291   -6.8640 H   0  0  0  0  0
    5.1509   -0.1238   -7.8156 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>
CHEMBL2163578

>  <PubChem CID>
60194856

>  <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>
CC[C@H]1COC2=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)/t15-/m0/s1

>  <InChI Key>
JDKSZSKJOBLXNT-HNNXBMFYSA-N

