
 CHEMBL608245

 63 69  0  0  0  0  0  0  0  0999 V2000
    4.1904    1.4374   -0.5632 C   0  0  0  0  0
    4.6929    0.2422   -1.3509 C   0  0  0  0  0
    5.8672    0.6384   -2.0570 O   0  0  0  0  0
    6.5712   -0.3797   -2.8186 C   0  0  0  0  0
    7.2755   -1.3733   -1.7953 C   0  0  0  0  0
    8.7682   -1.0566   -1.5529 C   0  0  0  0  0
    9.4145    0.0798   -2.0424 C   0  0  0  0  0
    8.6809    1.1261   -2.8107 C   0  0  0  0  0
    7.6986    0.2621   -3.6375 C   0  0  0  0  0
    8.3921   -0.7728   -4.6304 C   0  0  0  0  0
    7.6342   -2.0867   -4.8073 C   0  0  0  0  0
    6.1805   -1.9466   -4.8684 N   0  0  0  0  0
    5.6156   -0.9270   -3.9500 C   0  0  0  0  0
    5.0730    0.2915   -4.8659 C   0  0  0  0  0
    6.0872    1.3631   -5.2156 C   0  0  0  0  0
    7.2822    1.3397   -4.5388 C   0  0  0  0  0
    8.3454    2.2227   -4.6832 C   0  0  0  0  0
    8.2297    3.2307   -5.6002 C   0  0  0  0  0
    7.0278    3.3293   -6.3220 C   0  0  0  0  0
    5.9571    2.4073   -6.1256 C   0  0  0  0  0
    9.2279    4.1262   -5.8130 O   0  0  0  0  0
    9.4085    1.9011   -3.8272 O   0  0  0  0  0
    5.5388   -3.2624   -4.7384 C   0  0  0  0  0
    4.1029   -3.2408   -5.1779 C   0  0  0  0  0
    3.0676   -3.6130   -4.4135 C   0  0  0  0  0
    8.1607    2.1588   -1.7735 C   0  0  0  0  0
   10.7289    0.0357   -1.7004 N   0  0  0  0  0
   10.9683   -1.1191   -0.9807 C   0  0  0  0  0
   12.1608   -1.5971   -0.4233 C   0  0  0  0  0
   12.1178   -2.8145    0.2627 C   0  0  0  0  0
   10.9280   -3.5283    0.3864 C   0  0  0  0  0
    9.7430   -3.0427   -0.1772 C   0  0  0  0  0
    9.7579   -1.8174   -0.8715 C   0  0  0  0  0
    3.3042    1.1715    0.0206 H   0  0  0  0  0
    3.9316    2.2593   -1.2388 H   0  0  0  0  0
    4.9643    1.8096    0.1151 H   0  0  0  0  0
    3.9069   -0.0662   -2.0444 H   0  0  0  0  0
    4.8987   -0.5817   -0.6638 H   0  0  0  0  0
    7.1844   -2.4106   -2.1259 H   0  0  0  0  0
    6.8022   -1.3279   -0.8101 H   0  0  0  0  0
    8.5267   -0.3442   -5.6352 H   0  0  0  0  0
    9.4114   -1.0207   -4.3119 H   0  0  0  0  0
    7.9812   -2.5534   -5.7387 H   0  0  0  0  0
    7.9374   -2.7808   -4.0164 H   0  0  0  0  0
    4.7269   -1.3441   -3.4675 H   0  0  0  0  0
    4.6401   -0.1111   -5.7902 H   0  0  0  0  0
    4.2562    0.7824   -4.3220 H   0  0  0  0  0
    6.9123    4.1303   -7.0489 H   0  0  0  0  0
    5.0452    2.5223   -6.7059 H   0  0  0  0  0
    9.9557    3.8614   -5.2201 H   0  0  0  0  0
    5.6342   -3.6394   -3.7119 H   0  0  0  0  0
    6.0492   -3.9849   -5.3885 H   0  0  0  0  0
    3.9176   -2.9046   -6.1954 H   0  0  0  0  0
    3.2049   -3.9584   -3.3936 H   0  0  0  0  0
    2.0531   -3.5752   -4.7986 H   0  0  0  0  0
    7.7207    1.6935   -0.8851 H   0  0  0  0  0
    7.4277    2.8524   -2.1993 H   0  0  0  0  0
    8.9950    2.7808   -1.4233 H   0  0  0  0  0
   11.4264    0.7286   -1.9382 H   0  0  0  0  0
   13.0913   -1.0469   -0.5180 H   0  0  0  0  0
   13.0279   -3.2101    0.7073 H   0  0  0  0  0
   10.9173   -4.4720    0.9257 H   0  0  0  0  0
    8.8210   -3.6067   -0.0749 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 27  1  0  0  0
  8  9  1  0  0  0
  8 26  1  0  0  0
  8 22  1  0  0  0
  9 10  1  0  0  0
  9 16  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
 12 23  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
 14 47  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 22 17  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 48  1  0  0  0
 20 49  1  0  0  0
 21 50  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 23 52  1  0  0  0
 24 25  2  0  0  0
 24 53  1  0  0  0
 25 54  1  0  0  0
 25 55  1  0  0  0
 26 56  1  0  0  0
 26 57  1  0  0  0
 26 58  1  0  0  0
 27 28  1  0  0  0
 27 59  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 60  1  0  0  0
 30 31  2  0  0  0
 30 61  1  0  0  0
 31 32  1  0  0  0
 31 62  1  0  0  0
 32 33  2  0  0  0
 32 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL608245

>  <PubChem CID>
46877804

>  <Formula>
C28H30N2O3

>  <Molecular Weight>
442.559000

>  <IUPAC Name>


>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCOC12CC3=C(C4(C15CCN(C2CC6=C5C(=C(C=C6)O)O4)CC=C)C)NC7=CC=CC=C37

>  <Isomeric SMILES>
CCO[C@@]12CC3=C([C@]4([C@@]15CCN([C@@H]2CC6=C5C(=C(C=C6)O)O4)CC=C)C)NC7=CC=CC=C37

>  <InChI Std. ID>
InChI=1S/C28H30N2O3/c1-4-13-30-14-12-27-23-17-10-11-21(31)24(23)33-26(27,3)25-19(18-8-6-7-9-20(18)29-25)16-28(27,32-5-2)22(30)15-17/h4,6-11,22,29,31H,1,5,12-16H2,2-3H3/t22-,26+,27+,28-/m1/s1

>  <InChI Key>
DGQGMYGYVZPSDF-CSZVXOJQSA-N

