
 CHEMBL3609146

 53 58  0  0  0  0  0  0  0  0999 V2000
    2.2010   -0.9015    1.4253 C   0  0  0  0  0
    3.3054   -0.4086    0.6137 N   0  0  0  0  0
    3.0306    0.9272    0.0826 C   0  0  0  0  0
    4.3247    1.5558   -0.4855 C   0  0  0  0  0
    4.8748    0.6679   -1.5941 C   0  0  0  0  0
    5.6627    1.1924   -2.6319 C   0  0  0  0  0
    6.0736    0.3891   -3.6928 C   0  0  0  0  0
    5.7052   -0.9632   -3.7083 C   0  0  0  0  0
    5.0243   -1.5639   -2.6282 C   0  0  0  0  0
    4.5985   -0.7182   -1.5648 C   0  0  0  0  0
    3.8204   -1.3592   -0.4000 C   0  0  0  0  0
    2.8001   -2.3611   -1.0068 C   0  0  0  0  0
    3.5469   -3.4139   -1.8045 C   0  0  0  0  0
    3.1432   -4.7597   -1.7479 C   0  0  0  0  0
    3.9166   -5.6886   -2.4038 C   0  0  0  0  0
    5.0502   -5.3276   -3.0856 C   0  0  0  0  0
    5.4636   -4.0126   -3.1720 C   0  0  0  0  0
    4.6854   -3.0117   -2.5613 C   0  0  0  0  0
    5.6885   -6.3950   -3.6359 O   0  0  0  0  0
    4.8246   -7.4718   -3.2187 C   0  0  0  0  0
    3.6951   -7.0296   -2.4367 O   0  0  0  0  0
    5.9980   -1.6669   -4.8535 O   0  0  0  0  0
    6.7562    0.8557   -4.7879 O   0  0  0  0  0
    7.5714    2.0019   -4.5764 C   0  0  0  0  0
    4.0694    3.0089   -0.8773 C   0  0  0  0  0
    3.1201    3.3549   -1.8534 C   0  0  0  0  0
    2.9089    4.6914   -2.1979 C   0  0  0  0  0
    3.6437    5.6976   -1.5761 C   0  0  0  0  0
    4.5919    5.3708   -0.6093 C   0  0  0  0  0
    4.8038    4.0354   -0.2615 C   0  0  0  0  0
    2.0003   -0.2157    2.2561 H   0  0  0  0  0
    2.4493   -1.8663    1.8797 H   0  0  0  0  0
    1.2750   -1.0049    0.8489 H   0  0  0  0  0
    2.6610    1.5751    0.8898 H   0  0  0  0  0
    2.2358    0.8768   -0.6738 H   0  0  0  0  0
    5.0828    1.5470    0.3120 H   0  0  0  0  0
    5.8999    2.2520   -2.6307 H   0  0  0  0  0
    4.5682   -1.9493    0.1516 H   0  0  0  0  0
    2.0784   -1.8539   -1.6585 H   0  0  0  0  0
    2.2410   -2.8706   -0.2149 H   0  0  0  0  0
    2.2716   -5.0719   -1.1829 H   0  0  0  0  0
    6.3907   -3.7861   -3.6896 H   0  0  0  0  0
    5.4105   -8.1795   -2.6204 H   0  0  0  0  0
    4.4528   -7.9890   -4.1105 H   0  0  0  0  0
    5.2470   -2.2600   -5.0226 H   0  0  0  0  0
    8.2210    2.1131   -5.4497 H   0  0  0  0  0
    8.2124    1.8824   -3.6964 H   0  0  0  0  0
    6.9611    2.9068   -4.5005 H   0  0  0  0  0
    2.5470    2.5838   -2.3641 H   0  0  0  0  0
    2.1733    4.9455   -2.9565 H   0  0  0  0  0
    3.4798    6.7377   -1.8467 H   0  0  0  0  0
    5.1685    6.1554   -0.1263 H   0  0  0  0  0
    5.5515    3.8014    0.4942 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 11  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4 25  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 23  1  0  0  0
  8  9  1  0  0  0
  8 22  1  0  0  0
  9 10  2  0  0  0
  9 18  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 12 40  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 15 16  2  0  0  0
 15 21  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 42  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 20 44  1  0  0  0
 22 45  1  0  0  0
 23 24  1  0  0  0
 24 46  1  0  0  0
 24 47  1  0  0  0
 24 48  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 49  1  0  0  0
 27 28  2  0  0  0
 27 50  1  0  0  0
 28 29  1  0  0  0
 28 51  1  0  0  0
 29 30  2  0  0  0
 29 52  1  0  0  0
 30 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3609146

>  <PubChem CID>
122187381

>  <Formula>
C25H23NO4

>  <Molecular Weight>
401.462000

>  <IUPAC Name>


>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1CC(C2=CC(=C(C3=C2C1CC4=CC5=C(C=C43)OCO5)O)OC)C6=CC=CC=C6

>  <Isomeric SMILES>
CN1CC(C2=CC(=C(C3=C2C1CC4=CC5=C(C=C43)OCO5)O)OC)C6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C25H23NO4/c1-26-12-18(14-6-4-3-5-7-14)17-11-22(28-2)25(27)24-16-10-21-20(29-13-30-21)9-15(16)8-19(26)23(17)24/h3-7,9-11,18-19,27H,8,12-13H2,1-2H3

>  <InChI Key>
GCHJSHYKQQLMEH-UHFFFAOYSA-N

