
 CHEMBL317269

 59 63  0  0  0  0  0  0  0  0999 V2000
    2.8100   -1.1386    0.6652 C   0  0  0  0  0
    4.1131   -0.5418    0.1695 C   0  0  0  0  0
    3.8128    0.6450   -0.5617 O   0  0  0  0  0
    4.9146    1.3701   -1.1614 C   0  0  0  0  0
    5.8734    1.8582   -0.0389 C   0  0  0  0  0
    5.2680    2.8988    0.8925 C   0  0  0  0  0
    3.8617    3.3005    0.5426 C   0  0  0  0  0
    3.0836    3.6564    1.4345 O   0  0  0  0  0
    3.4718    3.4400   -0.9131 C   0  0  0  0  0
    4.3024    2.6045   -1.9276 C   0  0  0  0  0
    5.4752    3.4368   -2.5217 C   0  0  0  0  0
    6.4053    2.5878   -3.4068 C   0  0  0  0  0
    6.8169    1.3135   -2.7931 N   0  0  0  0  0
    5.6875    0.5338   -2.2193 C   0  0  0  0  0
    4.6811   -0.0634   -3.2226 C   0  0  0  0  0
    3.6340    0.8964   -3.7293 C   0  0  0  0  0
    3.4317    2.1758   -3.1570 C   0  0  0  0  0
    2.5074    3.0576   -3.7894 C   0  0  0  0  0
    1.7583    2.6129   -4.8958 C   0  0  0  0  0
    1.9175    1.3200   -5.3907 C   0  0  0  0  0
    2.8553    0.4749   -4.8182 C   0  0  0  0  0
    0.8810    3.4379   -5.5461 O   0  0  0  0  0
    2.4929    4.3420   -3.3070 O   0  0  0  0  0
    1.3496    5.1498   -3.5483 C   0  0  0  0  0
    7.6924    0.5750   -3.7135 C   0  0  0  0  0
    8.1433   -0.7547   -3.1777 C   0  0  0  0  0
    9.6116   -1.1091   -3.1389 C   0  0  0  0  0
    8.8642   -0.8785   -1.8573 C   0  0  0  0  0
    2.9905   -2.0778    1.1954 H   0  0  0  0  0
    2.1264   -1.3267   -0.1694 H   0  0  0  0  0
    2.3048   -0.4431    1.3455 H   0  0  0  0  0
    4.6195   -1.2735   -0.4646 H   0  0  0  0  0
    4.7412   -0.3206    1.0361 H   0  0  0  0  0
    6.2335    1.0165    0.5627 H   0  0  0  0  0
    6.7975    2.2836   -0.4468 H   0  0  0  0  0
    5.8803    3.8077    0.8894 H   0  0  0  0  0
    5.2662    2.5103    1.9178 H   0  0  0  0  0
    3.5357    4.5099   -1.1415 H   0  0  0  0  0
    2.4163    3.1399   -0.9553 H   0  0  0  0  0
    6.0640    3.9037   -1.7234 H   0  0  0  0  0
    5.1009    4.2756   -3.1217 H   0  0  0  0  0
    5.9273    2.4132   -4.3786 H   0  0  0  0  0
    7.2984    3.1907   -3.6139 H   0  0  0  0  0
    6.1310   -0.3148   -1.6877 H   0  0  0  0  0
    4.1514   -0.8974   -2.7442 H   0  0  0  0  0
    5.2130   -0.5012   -4.0749 H   0  0  0  0  0
    1.3436    0.9665   -6.2420 H   0  0  0  0  0
    2.9969   -0.5206   -5.2372 H   0  0  0  0  0
    0.4669    2.9517   -6.2773 H   0  0  0  0  0
    1.3891    5.9908   -2.8475 H   0  0  0  0  0
    0.4157    4.6116   -3.3550 H   0  0  0  0  0
    1.3806    5.5743   -4.5557 H   0  0  0  0  0
    8.5771    1.1923   -3.9145 H   0  0  0  0  0
    7.2049    0.4138   -4.6836 H   0  0  0  0  0
    7.4543   -1.5482   -3.4464 H   0  0  0  0  0
   10.3423   -0.3640   -3.4296 H   0  0  0  0  0
    9.8920   -2.1249   -3.3878 H   0  0  0  0  0
    8.6330   -1.7393   -1.2380 H   0  0  0  0  0
    9.0697    0.0279   -1.2972 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 14  1  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
 10 17  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 15 46  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 47  1  0  0  0
 21 48  1  0  0  0
 22 49  1  0  0  0
 23 24  1  0  0  0
 24 50  1  0  0  0
 24 51  1  0  0  0
 24 52  1  0  0  0
 25 26  1  0  0  0
 25 53  1  0  0  0
 25 54  1  0  0  0
 26 28  1  0  0  0
 26 27  1  0  0  0
 26 55  1  0  0  0
 27 28  1  0  0  0
 27 56  1  0  0  0
 27 57  1  0  0  0
 28 58  1  0  0  0
 28 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL317269

>  <PubChem CID>
44334636

>  <Formula>
C23H31NO4

>  <Molecular Weight>
385.504000

>  <IUPAC Name>


>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOC12CCC(=O)CC13CCN(C2CC4=C3C(=C(C=C4)O)OC)CC5CC5

>  <Isomeric SMILES>
CCO[C@@]12CCC(=O)CC13CCN(C2CC4=C3C(=C(C=C4)O)OC)CC5CC5

>  <InChI Std. ID>
InChI=1S/C23H31NO4/c1-3-28-23-9-8-17(25)13-22(23)10-11-24(14-15-4-5-15)19(23)12-16-6-7-18(26)21(27-2)20(16)22/h6-7,15,19,26H,3-5,8-14H2,1-2H3/t19?,22?,23-/m1/s1

>  <InChI Key>
AEDDGWOMKKVLRS-ZUEZHPSSSA-N

