
 CHEMBL3609142

 71 76  0  0  0  0  0  0  0  0999 V2000
    4.7304    2.0051   -6.5806 C   0  0  0  0  0
    5.0229    3.2720   -5.7926 C   0  0  0  0  0
    5.4597    2.9504   -4.3643 C   0  0  0  0  0
    5.7616    4.2241   -3.5738 C   0  0  0  0  0
    6.2623    3.8914   -2.1704 C   0  0  0  0  0
    6.6256    5.1515   -1.3894 C   0  0  0  0  0
    7.0492    4.8071   -0.0603 O   0  0  0  0  0
    8.4235    4.8629    0.0561 C   0  0  0  0  0
    9.1061    3.6356    0.0091 C   0  0  0  0  0
   10.4966    3.6337   -0.0053 C   0  0  0  0  0
   11.2274    4.8310    0.0715 C   0  0  0  0  0
   12.7493    4.8184   -0.0635 C   0  0  0  0  0
   13.3573    6.1347    0.4782 C   0  0  0  0  0
   12.7284    7.3449   -0.0803 N   0  0  0  0  0
   11.2903    7.3904    0.2914 C   0  0  0  0  0
   10.5306    6.0625    0.1692 C   0  0  0  0  0
    9.1050    6.0940    0.2217 C   0  0  0  0  0
    8.4128    7.4076    0.3992 C   0  0  0  0  0
    7.1046    7.5290    0.9092 C   0  0  0  0  0
    6.4967    8.7697    0.9238 C   0  0  0  0  0
    7.1448    9.8996    0.5035 C   0  0  0  0  0
    8.4494    9.8582    0.0715 C   0  0  0  0  0
    9.0914    8.6060    0.0403 C   0  0  0  0  0
   10.5216    8.5197   -0.4348 C   0  0  0  0  0
    6.3631   11.0081    0.5733 O   0  0  0  0  0
    5.1236   10.4313    1.0365 C   0  0  0  0  0
    5.2192    9.0214    1.3199 O   0  0  0  0  0
   13.0036    7.4971   -1.5065 C   0  0  0  0  0
   13.4445    3.5804    0.5008 C   0  0  0  0  0
   13.8157    2.5424   -0.3751 C   0  0  0  0  0
   14.4161    1.3769    0.1048 C   0  0  0  0  0
   14.6651    1.2357    1.4662 C   0  0  0  0  0
   14.3053    2.2536    2.3475 C   0  0  0  0  0
   13.6882    3.4132    1.8715 C   0  0  0  0  0
    8.3349    2.5036   -0.0692 O   0  0  0  0  0
    8.9661    1.2685    0.2421 C   0  0  0  0  0
    4.4258    2.2557   -7.6013 H   0  0  0  0  0
    3.9222    1.4321   -6.1151 H   0  0  0  0  0
    5.6167    1.3655   -6.6375 H   0  0  0  0  0
    4.1267    3.9028   -5.7759 H   0  0  0  0  0
    5.8100    3.8386   -6.3033 H   0  0  0  0  0
    6.3526    2.3139   -4.3907 H   0  0  0  0  0
    4.6724    2.3807   -3.8555 H   0  0  0  0  0
    4.8587    4.8430   -3.5084 H   0  0  0  0  0
    6.5208    4.8126   -4.1029 H   0  0  0  0  0
    7.1391    3.2395   -2.2450 H   0  0  0  0  0
    5.5057    3.3225   -1.6166 H   0  0  0  0  0
    5.7353    5.7822   -1.2837 H   0  0  0  0  0
    7.3740    5.7417   -1.9342 H   0  0  0  0  0
   11.0308    2.6954   -0.1055 H   0  0  0  0  0
   12.9398    4.8070   -1.1467 H   0  0  0  0  0
   14.4378    6.1570    0.2825 H   0  0  0  0  0
   13.2644    6.1872    1.5708 H   0  0  0  0  0
   11.2737    7.6277    1.3669 H   0  0  0  0  0
    6.5476    6.6737    1.2748 H   0  0  0  0  0
    8.9548   10.7653   -0.2384 H   0  0  0  0  0
   10.4887    8.3539   -1.5186 H   0  0  0  0  0
   11.0292    9.4750   -0.2517 H   0  0  0  0  0
    4.3574   10.5824    0.2644 H   0  0  0  0  0
    4.8107   10.9543    1.9479 H   0  0  0  0  0
   12.7824    8.5187   -1.8351 H   0  0  0  0  0
   12.4327    6.8036   -2.1312 H   0  0  0  0  0
   14.0691    7.3486   -1.7140 H   0  0  0  0  0
   13.6219    2.6280   -1.4434 H   0  0  0  0  0
   14.6841    0.5806   -0.5837 H   0  0  0  0  0
   15.1355    0.3312    1.8420 H   0  0  0  0  0
   14.4976    2.1408    3.4118 H   0  0  0  0  0
   13.3955    4.1770    2.5884 H   0  0  0  0  0
    8.1847    0.5074    0.3298 H   0  0  0  0  0
    9.4941    1.3151    1.2007 H   0  0  0  0  0
    9.6384    0.9617   -0.5656 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
  4 44  1  0  0  0
  4 45  1  0  0  0
  5  6  1  0  0  0
  5 46  1  0  0  0
  5 47  1  0  0  0
  6  7  1  0  0  0
  6 48  1  0  0  0
  6 49  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 17  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 11  2  0  0  0
 10 50  1  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 12 29  1  0  0  0
 12 13  1  0  0  0
 12 51  1  0  0  0
 13 14  1  0  0  0
 13 52  1  0  0  0
 13 53  1  0  0  0
 14 15  1  0  0  0
 14 28  1  0  0  0
 15 16  1  0  0  0
 15 24  1  0  0  0
 15 54  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 55  1  0  0  0
 20 21  2  0  0  0
 20 27  1  0  0  0
 21 22  1  0  0  0
 21 25  1  0  0  0
 22 23  2  0  0  0
 22 56  1  0  0  0
 23 24  1  0  0  0
 24 57  1  0  0  0
 24 58  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 59  1  0  0  0
 26 60  1  0  0  0
 28 61  1  0  0  0
 28 62  1  0  0  0
 28 63  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 64  1  0  0  0
 31 32  2  0  0  0
 31 65  1  0  0  0
 32 33  1  0  0  0
 32 66  1  0  0  0
 33 34  2  0  0  0
 33 67  1  0  0  0
 34 68  1  0  0  0
 35 36  1  0  0  0
 36 69  1  0  0  0
 36 70  1  0  0  0
 36 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3609142

>  <PubChem CID>
122187377

>  <Formula>
C31H35NO4

>  <Molecular Weight>
485.624000

>  <IUPAC Name>


>  <XlogP>
7.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCCOC1=C(C=C2C(CN(C3C2=C1C4=CC5=C(C=C4C3)OCO5)C)C6=CC=CC=C6)OC

>  <Isomeric SMILES>
CCCCCCOC1=C(C=C2C(CN(C3C2=C1C4=CC5=C(C=C4C3)OCO5)C)C6=CC=CC=C6)OC

>  <InChI Std. ID>
InChI=1S/C31H35NO4/c1-4-5-6-10-13-34-31-28(33-3)17-23-24(20-11-8-7-9-12-20)18-32(2)25-14-21-15-26-27(36-19-35-26)16-22(21)30(31)29(23)25/h7-9,11-12,15-17,24-25H,4-6,10,13-14,18-19H2,1-3H3

>  <InChI Key>
FESBEMCDUCWSRS-UHFFFAOYSA-N

