
 CHEMBL476540

 61 69  0  0  0  0  0  0  0  0999 V2000
    0.2887   -3.0711   -0.3415 C   0  0  0  0  0
    0.9070   -2.3252   -1.4893 C   0  0  0  0  0
    0.3956   -1.5669   -0.2874 C   0  0  0  0  0
    1.3533   -0.9195    0.6687 C   0  0  0  0  0
    1.4436    0.5351    0.4741 N   0  0  0  0  0
    1.7872    0.9014   -0.9033 C   0  0  0  0  0
    2.1907    2.3663   -1.0985 C   0  0  0  0  0
    3.0593    2.9385    0.0715 C   0  0  0  0  0
    4.1383    3.9519   -0.3033 C   0  0  0  0  0
    5.0367    3.1939   -1.1908 C   0  0  0  0  0
    5.3197    1.8089   -0.9450 C   0  0  0  0  0
    4.6952    1.0218    0.2246 C   0  0  0  0  0
    3.6017    1.8581    1.0012 C   0  0  0  0  0
    2.2976    1.1559    1.5208 C   0  0  0  0  0
    1.3639    2.2000    2.3199 C   0  0  0  0  0
    1.3320    3.6147    1.7704 C   0  0  0  0  0
    2.2039    3.9186    0.7504 C   0  0  0  0  0
    2.4074    5.1630    0.1681 C   0  0  0  0  0
    1.6402    6.2112    0.5963 C   0  0  0  0  0
    0.7147    5.9736    1.6270 C   0  0  0  0  0
    0.5681    4.6862    2.2210 C   0  0  0  0  0
    1.7712    7.4579    0.0747 O   0  0  0  0  0
    3.4302    5.1296   -0.7862 O   0  0  0  0  0
    4.3094    2.4017    2.1439 O   0  0  0  0  0
    6.1364    1.3397   -2.0182 C   0  0  0  0  0
    6.2685    2.4524   -2.7658 C   0  0  0  0  0
    5.6648    3.5584   -2.3269 N   0  0  0  0  0
    5.7876    4.7073   -3.2130 C   0  0  0  0  0
    6.6684    4.1373   -4.3822 C   0  0  0  0  0
    6.8674    2.7218   -3.9591 C   0  0  0  0  0
    7.5106    1.6325   -4.5450 C   0  0  0  0  0
    7.4458    0.3961   -3.8182 C   0  0  0  0  0
    6.7693    0.2181   -2.5616 C   0  0  0  0  0
   -0.6946   -3.5031   -0.4912 H   0  0  0  0  0
    0.9396   -3.6621    0.2925 H   0  0  0  0  0
    0.3441   -2.2488   -2.4125 H   0  0  0  0  0
    1.9781   -2.4174   -1.6329 H   0  0  0  0  0
   -0.5341   -1.0147   -0.3766 H   0  0  0  0  0
    2.3464   -1.3816    0.5960 H   0  0  0  0  0
    0.9770   -1.1184    1.6802 H   0  0  0  0  0
    0.9209    0.7197   -1.5518 H   0  0  0  0  0
    2.5808    0.2598   -1.2998 H   0  0  0  0  0
    2.7115    2.4413   -2.0607 H   0  0  0  0  0
    1.2683    2.9490   -1.2382 H   0  0  0  0  0
    4.7468    4.2899    0.5528 H   0  0  0  0  0
    4.2905    0.0834   -0.1614 H   0  0  0  0  0
    5.5101    0.7474    0.9070 H   0  0  0  0  0
    2.5940    0.4050    2.2665 H   0  0  0  0  0
    0.3404    1.8100    2.3844 H   0  0  0  0  0
    1.7452    2.2593    3.3478 H   0  0  0  0  0
    0.1033    6.7978    1.9885 H   0  0  0  0  0
   -0.1478    4.5531    3.0288 H   0  0  0  0  0
    2.4508    7.3895   -0.6215 H   0  0  0  0  0
    3.7831    3.1148    2.5457 H   0  0  0  0  0
    4.7880    4.9981   -3.5466 H   0  0  0  0  0
    6.2842    5.5154   -2.6701 H   0  0  0  0  0
    7.6167    4.6788   -4.4524 H   0  0  0  0  0
    6.1383    4.2103   -5.3368 H   0  0  0  0  0
    8.0263    1.6925   -5.4965 H   0  0  0  0  0
    7.9366   -0.4746   -4.2548 H   0  0  0  0  0
    6.7441   -0.7502   -2.0757 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5 14  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  7 44  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  8 17  1  0  0  0
  9 23  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
 10 11  2  0  0  0
 10 27  1  0  0  0
 11 25  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 46  1  0  0  0
 12 47  1  0  0  0
 13 14  1  0  0  0
 13 24  1  0  0  0
 14 15  1  0  0  0
 14 48  1  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 15 50  1  0  0  0
 16 21  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 22  1  0  0  0
 20 21  2  0  0  0
 20 51  1  0  0  0
 21 52  1  0  0  0
 22 53  1  0  0  0
 24 54  1  0  0  0
 25 33  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 55  1  0  0  0
 28 56  1  0  0  0
 29 30  1  0  0  0
 29 57  1  0  0  0
 29 58  1  0  0  0
 30 31  2  0  0  0
 31 32  1  0  0  0
 31 59  1  0  0  0
 32 33  2  0  0  0
 32 60  1  0  0  0
 33 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL476540

>  <PubChem CID>
24949532

>  <Formula>
C28H28N2O3

>  <Molecular Weight>
440.543000

>  <IUPAC Name>


>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC1CN2CCC34C5C6=C(CC3(C2CC7=C4C(=C(C=C7)O)O5)O)C8=C9N6CCC9=CC=C8

>  <Isomeric SMILES>
C1CC1CN2CC[C@]34[C@@H]5C6=C(C[C@]3([C@H]2CC7=C4C(=C(C=C7)O)O5)O)C8=C9N6CCC9=CC=C8

>  <InChI Std. ID>
InChI=1S/C28H28N2O3/c31-20-7-6-17-12-21-28(32)13-19-18-3-1-2-16-8-10-30(23(16)18)24(19)26-27(28,22(17)25(20)33-26)9-11-29(21)14-15-4-5-15/h1-3,6-7,15,21,26,31-32H,4-5,8-14H2/t21-,26+,27+,28-/m1/s1

>  <InChI Key>
DBVSPUURNDDMFE-OZBXUNDUSA-N

