
 CHEMBL303301

 66 72  0  0  0  0  0  0  0  0999 V2000
   -0.0349    5.0008    0.8045 C   0  0  0  0  0
    0.8676    4.7895   -0.4005 C   0  0  0  0  0
    2.2686    4.3420    0.0169 C   0  0  0  0  0
    3.1685    4.1324   -1.2032 C   0  0  0  0  0
    4.5499    3.6901   -0.8262 C   0  0  0  0  0
    5.0086    2.3838   -0.7150 C   0  0  0  0  0
    6.3452    2.4213   -0.3920 N   0  0  0  0  0
    6.7352    3.7201   -0.2351 C   0  0  0  0  0
    5.6512    4.5318   -0.5072 C   0  0  0  0  0
    5.7282    6.0264   -0.4249 C   0  0  0  0  0
    6.8345    6.4413    0.5929 C   0  0  0  0  0
    7.1896    7.9645    0.4844 C   0  0  0  0  0
    7.8093    8.3575   -0.9096 C   0  0  0  0  0
    8.6341    7.2792   -1.5643 C   0  0  0  0  0
    8.7076    6.0405   -0.9534 C   0  0  0  0  0
    8.1728    5.6948    0.3964 C   0  0  0  0  0
    8.1068    4.1565    0.1968 C   0  0  0  0  0
    9.0504    3.7709   -0.8529 O   0  0  0  0  0
    9.2414    4.9291   -1.5665 C   0  0  0  0  0
    9.8381    5.0405   -2.8015 C   0  0  0  0  0
    9.8565    6.2881   -3.4269 C   0  0  0  0  0
    9.2386    7.4025   -2.8188 C   0  0  0  0  0
   10.3797    3.9615   -3.4277 O   0  0  0  0  0
    9.2330    6.1246    1.4386 C   0  0  0  0  0
    8.8358    7.3651    2.2524 C   0  0  0  0  0
    8.1406    8.4480    1.5303 N   0  0  0  0  0
    7.4842    9.3107    2.5327 C   0  0  0  0  0
    6.8614   10.5403    1.9342 C   0  0  0  0  0
    5.3575   10.6607    1.8222 C   0  0  0  0  0
    6.0994   11.4941    2.8241 C   0  0  0  0  0
    6.2977    6.1775    1.9146 O   0  0  0  0  0
    4.2989    1.0919   -0.9066 C   0  0  0  0  0
   -1.0318    5.3160    0.4804 H   0  0  0  0  0
    0.3676    5.7750    1.4655 H   0  0  0  0  0
   -0.1419    4.0768    1.3817 H   0  0  0  0  0
    0.9295    5.7238   -0.9708 H   0  0  0  0  0
    0.4175    4.0370   -1.0584 H   0  0  0  0  0
    2.2015    3.4112    0.5940 H   0  0  0  0  0
    2.7111    5.0934    0.6831 H   0  0  0  0  0
    3.2336    5.0644   -1.7787 H   0  0  0  0  0
    2.7175    3.3901   -1.8731 H   0  0  0  0  0
    6.9427    1.6121   -0.2774 H   0  0  0  0  0
    5.9169    6.4154   -1.4308 H   0  0  0  0  0
    4.7617    6.4257   -0.0948 H   0  0  0  0  0
    6.2460    8.5129    0.5666 H   0  0  0  0  0
    6.9784    8.5922   -1.5880 H   0  0  0  0  0
    8.4062    9.2748   -0.8242 H   0  0  0  0  0
    8.3763    3.6155    1.1118 H   0  0  0  0  0
   10.3181    6.3913   -4.4055 H   0  0  0  0  0
    9.2178    8.3524   -3.3479 H   0  0  0  0  0
   10.2169    3.2046   -2.8343 H   0  0  0  0  0
    9.4026    5.3124    2.1570 H   0  0  0  0  0
   10.2083    6.3125    0.9686 H   0  0  0  0  0
    8.2344    7.0177    3.1034 H   0  0  0  0  0
    9.7484    7.7807    2.6999 H   0  0  0  0  0
    8.2421    9.6558    3.2476 H   0  0  0  0  0
    6.7368    8.7456    3.1047 H   0  0  0  0  0
    7.4819   10.9888    1.1665 H   0  0  0  0  0
    4.7419    9.8504    2.1974 H   0  0  0  0  0
    4.9521   11.1517    0.9462 H   0  0  0  0  0
    6.1916   12.5565    2.6276 H   0  0  0  0  0
    5.9856   11.2466    3.8740 H   0  0  0  0  0
    5.8737    5.2997    1.8919 H   0  0  0  0  0
    3.2752    1.1519   -0.5228 H   0  0  0  0  0
    4.8042    0.2773   -0.3774 H   0  0  0  0  0
    4.2545    0.8381   -1.9699 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  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
  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  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8  9  2  0  0  0
  8 17  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 11 31  1  0  0  0
 12 26  1  0  0  0
 12 13  1  0  0  0
 12 45  1  0  0  0
 13 14  1  0  0  0
 13 46  1  0  0  0
 13 47  1  0  0  0
 14 22  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 19  1  0  0  0
 16 24  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 48  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 49  1  0  0  0
 22 50  1  0  0  0
 23 51  1  0  0  0
 24 25  1  0  0  0
 24 52  1  0  0  0
 24 53  1  0  0  0
 25 26  1  0  0  0
 25 54  1  0  0  0
 25 55  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 56  1  0  0  0
 27 57  1  0  0  0
 28 30  1  0  0  0
 28 29  1  0  0  0
 28 58  1  0  0  0
 29 30  1  0  0  0
 29 59  1  0  0  0
 29 60  1  0  0  0
 30 61  1  0  0  0
 30 62  1  0  0  0
 31 63  1  0  0  0
 32 64  1  0  0  0
 32 65  1  0  0  0
 32 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL303301

>  <PubChem CID>
44302610

>  <Formula>
C27H34N2O3

>  <Molecular Weight>
434.580000

>  <IUPAC Name>


>  <XlogP>
4.600

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCC1=C(NC2=C1CC3(C4CC5=C6C3(C2OC6=C(C=C5)O)CCN4CC7CC7)O)C

>  <Isomeric SMILES>
CCCCC1=C(NC2=C1C[C@]3(C4CC5=C6C3([C@H]2OC6=C(C=C5)O)CCN4CC7CC7)O)C

>  <InChI Std. ID>
InChI=1S/C27H34N2O3/c1-3-4-5-18-15(2)28-23-19(18)13-27(31)21-12-17-8-9-20(30)24-22(17)26(27,25(23)32-24)10-11-29(21)14-16-6-7-16/h8-9,16,21,25,28,30-31H,3-7,10-14H2,1-2H3/t21?,25-,26?,27+/m0/s1

>  <InChI Key>
BTCOKWCUDKSNMX-NNMXSAHVSA-N

