
 CHEMBL61940

 51 57  0  0  0  0  0  0  0  0999 V2000
   -0.8645   -2.8890    0.3979 C   0  0  0  0  0
    0.3477   -3.3258    1.1703 C   0  0  0  0  0
    0.4251   -2.1128    0.2793 C   0  0  0  0  0
    0.4696   -0.7142    0.8405 C   0  0  0  0  0
    1.7928   -0.0992    0.7089 N   0  0  0  0  0
    2.1565    0.1889   -0.6803 C   0  0  0  0  0
    2.1679    1.6569   -1.0687 C   0  0  0  0  0
    2.8726    2.5884   -0.0492 C   0  0  0  0  0
    3.8704    3.5206   -0.7690 C   0  0  0  0  0
    5.2634    3.0934   -0.4627 C   0  0  0  0  0
    5.6478    2.0124    0.3150 C   0  0  0  0  0
    4.6814    1.1305    1.0685 C   0  0  0  0  0
    3.3272    1.8665    1.2588 C   0  0  0  0  0
    2.0587    1.0154    1.6600 C   0  0  0  0  0
    0.8146    1.9978    1.9484 C   0  0  0  0  0
    0.8828    3.3724    1.3117 C   0  0  0  0  0
    1.9174    3.6206    0.4231 C   0  0  0  0  0
    2.3733    4.8903    0.1497 C   0  0  0  0  0
    1.6567    5.9799    0.5828 C   0  0  0  0  0
    0.4942    5.7725    1.3317 C   0  0  0  0  0
    0.1235    4.4678    1.7245 C   0  0  0  0  0
    2.0801    7.2498    0.3352 O   0  0  0  0  0
    3.6343    4.9098   -0.4059 O   0  0  0  0  0
    3.5833    2.8073    2.3419 O   0  0  0  0  0
    7.0590    1.9221    0.2207 C   0  0  0  0  0
    7.4816    2.9384   -0.6102 C   0  0  0  0  0
    6.3841    3.6627   -1.0020 N   0  0  0  0  0
   -1.1729   -3.4827   -0.4555 H   0  0  0  0  0
   -1.6874   -2.4506    0.9505 H   0  0  0  0  0
    0.8581   -4.2263    0.8407 H   0  0  0  0  0
    0.3492   -3.1851    2.2458 H   0  0  0  0  0
    0.9545   -2.2257   -0.6582 H   0  0  0  0  0
    0.1885   -0.7642    1.8995 H   0  0  0  0  0
   -0.2867   -0.1111    0.3251 H   0  0  0  0  0
    1.5098   -0.3313   -1.3980 H   0  0  0  0  0
    3.1473   -0.2377   -0.8707 H   0  0  0  0  0
    2.6455    1.7177   -2.0534 H   0  0  0  0  0
    1.1277    1.9722   -1.2339 H   0  0  0  0  0
    3.7401    3.4896   -1.8599 H   0  0  0  0  0
    4.5873    0.1821    0.5346 H   0  0  0  0  0
    5.1218    0.8939    2.0478 H   0  0  0  0  0
    2.2741    0.5337    2.6233 H   0  0  0  0  0
   -0.1504    1.5483    1.7012 H   0  0  0  0  0
    0.8013    2.1535    3.0369 H   0  0  0  0  0
   -0.0760    6.6266    1.6843 H   0  0  0  0  0
   -0.7071    4.3375    2.4144 H   0  0  0  0  0
    2.9558    7.1520   -0.0830 H   0  0  0  0  0
    3.8741    2.3096    3.1233 H   0  0  0  0  0
    7.6996    1.1894    0.6937 H   0  0  0  0  0
    8.4700    3.2119   -0.9517 H   0  0  0  0  0
    6.3978    4.4716   -1.6110 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5 14  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  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 39  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 40  1  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 13 24  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 15 44  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 45  1  0  0  0
 21 46  1  0  0  0
 22 47  1  0  0  0
 24 48  1  0  0  0
 25 26  2  0  0  0
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 26 27  1  0  0  0
 26 50  1  0  0  0
 27 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL61940

>  <PubChem CID>
44302651

>  <Formula>
C22H24N2O3

>  <Molecular Weight>
364.445000

>  <IUPAC Name>


>  <XlogP>
2.400

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC1CN2CCC34C5C6=C(CC3(C2CC7=C4C(=C(C=C7)O)O5)O)C=CN6

>  <Isomeric SMILES>
C1CC1CN2CCC34[C@@H]5C6=C(C[C@]3(C2CC7=C4C(=C(C=C7)O)O5)O)C=CN6

>  <InChI Std. ID>
InChI=1S/C22H24N2O3/c25-15-4-3-13-9-16-22(26)10-14-5-7-23-18(14)20-21(22,17(13)19(15)27-20)6-8-24(16)11-12-1-2-12/h3-5,7,12,16,20,23,25-26H,1-2,6,8-11H2/t16?,20-,21?,22+/m0/s1

>  <InChI Key>
AVZPNFQSUXLGJJ-WTZMOYRQSA-N

