
 MLS000587374

 80 81  0  0  0  0  0  0  0  0999 V2000
   14.9958   11.8755   -1.0334 C   0  0  0  0  0
   14.1387   11.0204   -1.9505 C   0  0  0  0  0
   12.9406   11.7997   -2.4872 C   0  0  0  0  0
   12.1647   10.9743   -3.3596 O   0  0  0  0  0
   11.2506   10.1408   -2.7825 C   0  0  0  0  0
   11.0724    8.9196   -3.4308 C   0  0  0  0  0
   10.1314    7.9955   -2.9681 C   0  0  0  0  0
    9.3574    8.2893   -1.8442 C   0  0  0  0  0
    9.5062    9.5325   -1.2168 C   0  0  0  0  0
   10.4501   10.4553   -1.6836 C   0  0  0  0  0
    8.3008    7.3744   -1.3242 C   0  0  0  0  0
    7.1769    7.8426   -1.1530 O   0  0  0  0  0
    8.6324    5.9272   -0.9282 C   0  0  0  0  0
    9.0797    5.0992   -2.1410 C   0  0  0  0  0
    8.7380    3.6027   -2.0972 C   0  0  0  0  0
    8.9263    2.9583   -3.4906 C   0  0  0  0  0
   10.4072    2.8188   -3.8890 C   0  0  0  0  0
   10.5645    3.0025   -5.3407 N   0  0  0  0  0
   11.9754    2.9087   -5.7236 C   0  0  0  0  0
   12.1144    3.1051   -7.2252 C   0  0  0  0  0
    8.2691    1.5813   -3.4717 C   0  0  0  0  0
    8.6508    0.6965   -2.7055 O   0  0  0  0  0
    7.0736    1.3345   -4.3287 C   0  0  0  0  0
    6.1361    0.3902   -3.8980 C   0  0  0  0  0
    4.9724    0.1694   -4.6384 C   0  0  0  0  0
    4.7352    0.8720   -5.8220 C   0  0  0  0  0
    5.6806    1.7965   -6.2641 C   0  0  0  0  0
    6.8499    2.0206   -5.5266 C   0  0  0  0  0
    3.5521    0.5684   -6.4345 O   0  0  0  0  0
    3.3505    0.9916   -7.7830 C   0  0  0  0  0
    4.0527    0.0468   -8.7546 C   0  0  0  0  0
    3.8464    0.4632  -10.1993 C   0  0  0  0  0
    9.6162    5.9528    0.2572 C   0  0  0  0  0
    9.8198    4.6264    0.8390 N   0  0  0  0  0
   10.5089    4.6957    2.1262 C   0  0  0  0  0
   10.7244    3.2871    2.6620 C   0  0  0  0  0
   15.8676   11.3096   -0.6910 H   0  0  0  0  0
   14.4277   12.1903   -0.1515 H   0  0  0  0  0
   15.3531   12.7719   -1.5499 H   0  0  0  0  0
   13.8017   10.1285   -1.4115 H   0  0  0  0  0
   14.7428   10.6570   -2.7909 H   0  0  0  0  0
   13.3022   12.6352   -3.0971 H   0  0  0  0  0
   12.3513   12.2472   -1.6823 H   0  0  0  0  0
   11.6636    8.6899   -4.3159 H   0  0  0  0  0
    9.9987    7.0870   -3.5402 H   0  0  0  0  0
    8.8663    9.7986   -0.3779 H   0  0  0  0  0
   10.5019   11.4233   -1.2005 H   0  0  0  0  0
    7.6814    5.5088   -0.5677 H   0  0  0  0  0
   10.1587    5.2185   -2.2805 H   0  0  0  0  0
    8.5868    5.5092   -3.0313 H   0  0  0  0  0
    7.6940    3.4801   -1.7819 H   0  0  0  0  0
    9.3535    3.0758   -1.3619 H   0  0  0  0  0
    8.4091    3.6127   -4.1982 H   0  0  0  0  0
   10.7984    1.8360   -3.6001 H   0  0  0  0  0
   11.0185    3.5689   -3.3772 H   0  0  0  0  0
   10.2144    3.9213   -5.6114 H   0  0  0  0  0
   12.3826    1.9291   -5.4513 H   0  0  0  0  0
   12.5621    3.6794   -5.2088 H   0  0  0  0  0
   11.5787    2.3254   -7.7766 H   0  0  0  0  0
   13.1694    3.0603   -7.5153 H   0  0  0  0  0
   11.7218    4.0791   -7.5382 H   0  0  0  0  0
    6.2999   -0.1692   -2.9789 H   0  0  0  0  0
    4.2449   -0.5606   -4.2894 H   0  0  0  0  0
    5.5440    2.3668   -7.1760 H   0  0  0  0  0
    7.5752    2.7272   -5.9189 H   0  0  0  0  0
    3.6201    2.0428   -7.9346 H   0  0  0  0  0
    2.2684    0.9395   -7.9606 H   0  0  0  0  0
    3.6746   -0.9715   -8.6031 H   0  0  0  0  0
    5.1257    0.0022   -8.5385 H   0  0  0  0  0
    2.7825    0.5014  -10.4506 H   0  0  0  0  0
    4.3303   -0.2524  -10.8708 H   0  0  0  0  0
    4.2813    1.4508  -10.3855 H   0  0  0  0  0
    9.2116    6.6303    1.0209 H   0  0  0  0  0
   10.5819    6.3675   -0.0554 H   0  0  0  0  0
   10.3637    4.0437    0.2045 H   0  0  0  0  0
    9.9103    5.2612    2.8480 H   0  0  0  0  0
   11.4794    5.1921    2.0181 H   0  0  0  0  0
    9.7712    2.7637    2.7951 H   0  0  0  0  0
   11.2260    3.3248    3.6341 H   0  0  0  0  0
   11.3481    2.6944    1.9837 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  7  8  2  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 46  1  0  0  0
 10 47  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 33  1  0  0  0
 13 14  1  0  0  0
 13 48  1  0  0  0
 14 15  1  0  0  0
 14 49  1  0  0  0
 14 50  1  0  0  0
 15 16  1  0  0  0
 15 51  1  0  0  0
 15 52  1  0  0  0
 16 21  1  0  0  0
 16 17  1  0  0  0
 16 53  1  0  0  0
 17 18  1  0  0  0
 17 54  1  0  0  0
 17 55  1  0  0  0
 18 19  1  0  0  0
 18 56  1  0  0  0
 19 20  1  0  0  0
 19 57  1  0  0  0
 19 58  1  0  0  0
 20 59  1  0  0  0
 20 60  1  0  0  0
 20 61  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 62  1  0  0  0
 25 26  2  0  0  0
 25 63  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 64  1  0  0  0
 28 65  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 66  1  0  0  0
 30 67  1  0  0  0
 31 32  1  0  0  0
 31 68  1  0  0  0
 31 69  1  0  0  0
 32 70  1  0  0  0
 32 71  1  0  0  0
 32 72  1  0  0  0
 33 34  1  0  0  0
 33 73  1  0  0  0
 33 74  1  0  0  0
 34 35  1  0  0  0
 34 75  1  0  0  0
 35 36  1  0  0  0
 35 76  1  0  0  0
 35 77  1  0  0  0
 36 78  1  0  0  0
 36 79  1  0  0  0
 36 80  1  0  0  0
M  END

>  <Chemical Name>
MLS000587374

>  <PubChem CID>
3835696

>  <Formula>
C30H44N2O4

>  <Molecular Weight>
496.692000

>  <IUPAC Name>
2,5-bis(ethylaminomethyl)-1,6-bis(4-propoxyphenyl)hexane-1,6-dione

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCOC1=CC=C(C=C1)C(=O)C(CCC(CNCC)C(=O)C2=CC=C(C=C2)OCCC)CNCC

>  <Isomeric SMILES>
CCCOC1=CC=C(C=C1)C(=O)C(CCC(CNCC)C(=O)C2=CC=C(C=C2)OCCC)CNCC

>  <InChI Std. ID>
InChI=1S/C30H44N2O4/c1-5-19-35-27-15-11-23(12-16-27)29(33)25(21-31-7-3)9-10-26(22-32-8-4)30(34)24-13-17-28(18-14-24)36-20-6-2/h11-18,25-26,31-32H,5-10,19-22H2,1-4H3

>  <InChI Key>
CKJMLCBLCIPXFD-UHFFFAOYSA-N

