
 CHEMBL611703

 62 68  0  0  0  0  0  0  0  0999 V2000
    1.6736    1.3602   -1.6956 C   0  0  0  0  0
    2.9561    1.2816   -0.8624 C   0  0  0  0  0
    2.7790    0.2550    0.2573 C   0  0  0  0  0
    4.1500    0.9514   -1.7801 C   0  0  0  0  0
    5.5199    0.9026   -1.0833 C   0  0  0  0  0
    5.8951    2.1269   -0.3542 N   0  0  0  0  0
    6.0254    3.2817   -1.2465 C   0  0  0  0  0
    6.5823    4.5487   -0.5768 C   0  0  0  0  0
    7.7181    4.2754    0.4389 C   0  0  0  0  0
    8.7066    5.4677    0.5318 C   0  0  0  0  0
   10.0824    5.0070    0.9080 C   0  0  0  0  0
   10.4819    3.7111    1.1729 C   0  0  0  0  0
    9.5295    2.5532    1.1725 C   0  0  0  0  0
    8.3062    2.8582    0.2524 C   0  0  0  0  0
    7.0941    1.8801    0.5103 C   0  0  0  0  0
    6.5647    1.9633    1.9836 C   0  0  0  0  0
    6.5624    3.3615    2.5495 C   0  0  0  0  0
    7.1699    4.3749    1.8266 C   0  0  0  0  0
    7.4411    5.6134    2.3667 C   0  0  0  0  0
    6.9890    5.9374    3.6255 C   0  0  0  0  0
    6.2963    4.9740    4.3580 C   0  0  0  0  0
    6.1029    3.6796    3.8313 C   0  0  0  0  0
    7.2322    7.1577    4.1749 O   0  0  0  0  0
    8.2407    6.3920    1.5652 O   0  0  0  0  0
    8.7713    2.6792   -1.1087 O   0  0  0  0  0
   11.8843    3.7360    1.4077 C   0  0  0  0  0
   12.8509    2.7533    1.6975 C   0  0  0  0  0
   14.1889    3.1314    1.8572 C   0  0  0  0  0
   14.5686    4.4662    1.7385 C   0  0  0  0  0
   13.6273    5.4617    1.4594 C   0  0  0  0  0
   12.2939    5.0678    1.2965 C   0  0  0  0  0
   11.1742    5.8224    1.0199 N   0  0  0  0  0
    1.7620    2.1248   -2.4745 H   0  0  0  0  0
    0.8159    1.6222   -1.0673 H   0  0  0  0  0
    1.4568    0.4031   -2.1825 H   0  0  0  0  0
    3.1139    2.2654   -0.4040 H   0  0  0  0  0
    2.6634   -0.7565   -0.1463 H   0  0  0  0  0
    1.8902    0.4832    0.8554 H   0  0  0  0  0
    3.6347    0.2546    0.9386 H   0  0  0  0  0
    4.1859    1.6746   -2.6044 H   0  0  0  0  0
    3.9790   -0.0253   -2.2524 H   0  0  0  0  0
    6.2865    0.6630   -1.8322 H   0  0  0  0  0
    5.5025    0.0555   -0.3861 H   0  0  0  0  0
    5.0417    3.5474   -1.6516 H   0  0  0  0  0
    6.6422    3.0331   -2.1191 H   0  0  0  0  0
    5.7539    5.0943   -0.1048 H   0  0  0  0  0
    6.9479    5.1963   -1.3841 H   0  0  0  0  0
    8.7705    6.0214   -0.4124 H   0  0  0  0  0
   10.0462    1.6560    0.8104 H   0  0  0  0  0
    9.2355    2.3653    2.2097 H   0  0  0  0  0
    7.4592    0.8582    0.3387 H   0  0  0  0  0
    5.5587    1.5323    2.0620 H   0  0  0  0  0
    7.2149    1.3459    2.6166 H   0  0  0  0  0
    5.9411    5.2108    5.3573 H   0  0  0  0  0
    5.6155    2.9242    4.4434 H   0  0  0  0  0
    7.7489    7.6480    3.5090 H   0  0  0  0  0
    9.6312    3.1307   -1.1932 H   0  0  0  0  0
   12.5662    1.7097    1.7924 H   0  0  0  0  0
   14.9375    2.3740    2.0764 H   0  0  0  0  0
   15.6135    4.7397    1.8670 H   0  0  0  0  0
   13.9277    6.5006    1.3718 H   0  0  0  0  0
   11.1713    6.8277    0.9087 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 15  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
  8 47  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 18  1  0  0  0
 10 11  1  0  0  0
 10 24  1  0  0  0
 10 48  1  0  0  0
 11 12  2  0  0  0
 11 32  1  0  0  0
 12 13  1  0  0  0
 12 26  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 13 50  1  0  0  0
 14 25  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 51  1  0  0  0
 16 17  1  0  0  0
 16 52  1  0  0  0
 16 53  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 24 19  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 54  1  0  0  0
 22 55  1  0  0  0
 23 56  1  0  0  0
 25 57  1  0  0  0
 26 31  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 58  1  0  0  0
 28 29  2  0  0  0
 28 59  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
 32 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL611703

>  <PubChem CID>
10647934

>  <Formula>
C27H30N2O3

>  <Molecular Weight>
430.548000

>  <IUPAC Name>


>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)CCN1CCC23C4C5=C(CC2(C1CC6=C3C(=C(C=C6)O)O4)O)C7=CC=CC=C7N5

>  <Isomeric SMILES>
CC(C)CCN1CC[C@]23[C@@H]4C5=C(C[C@]2([C@H]1CC6=C3C(=C(C=C6)O)O4)O)C7=CC=CC=C7N5

>  <InChI Std. ID>
InChI=1S/C27H30N2O3/c1-15(2)9-11-29-12-10-26-22-16-7-8-20(30)24(22)32-25(26)23-18(14-27(26,31)21(29)13-16)17-5-3-4-6-19(17)28-23/h3-8,15,21,25,28,30-31H,9-14H2,1-2H3/t21-,25+,26+,27-/m1/s1

>  <InChI Key>
BEVXSLFDRXFERL-NVSKSXHLSA-N

