
 CHEMBL2163546

 61 66  0  0  0  0  0  0  0  0999 V2000
    0.6676    2.1898    2.7666 C   0  0  0  0  0
    1.4958    1.6134    1.8845 C   0  0  0  0  0
    1.7226    2.1112    0.4866 C   0  0  0  0  0
    3.1187    2.5108    0.2533 N   0  0  0  0  0
    3.3171    2.8352   -1.1655 C   0  0  0  0  0
    4.7644    3.2259   -1.4611 C   0  0  0  0  0
    5.4042    4.2035   -0.4425 C   0  0  0  0  0
    6.8619    4.4605   -0.8601 C   0  0  0  0  0
    7.8938    3.5180   -0.1763 C   0  0  0  0  0
    7.4879    2.9844    1.2159 C   0  0  0  0  0
    6.0040    2.5739    1.3406 C   0  0  0  0  0
    5.1296    3.7865    1.0133 C   0  0  0  0  0
    3.5676    3.6382    1.1095 C   0  0  0  0  0
    2.8460    5.0273    0.7992 C   0  0  0  0  0
    3.6646    6.0136   -0.0148 C   0  0  0  0  0
    4.8851    5.5908   -0.5214 C   0  0  0  0  0
    5.9172    6.4794   -0.7329 C   0  0  0  0  0
    5.6840    7.8372   -0.7147 C   0  0  0  0  0
    4.3990    8.2960   -0.4279 C   0  0  0  0  0
    3.3937    7.3862   -0.0426 C   0  0  0  0  0
    6.6939    8.7281   -0.9117 O   0  0  0  0  0
    7.1611    5.8834   -0.7226 O   0  0  0  0  0
    5.5428    4.7872    1.9727 O   0  0  0  0  0
    8.1936    2.3579   -1.0376 N   0  0  0  0  0
    8.9157    2.4906   -2.2090 C   0  0  0  0  0
    9.3273    3.5667   -2.6233 O   0  0  0  0  0
    9.2059    1.2408   -2.9638 C   0  0  0  0  0
   10.2970    1.2473   -3.8436 C   0  0  0  0  0
   10.5984    0.1016   -4.5719 C   0  0  0  0  0
    9.8295   -1.0491   -4.4423 C   0  0  0  0  0
    8.7322   -1.0553   -3.5822 C   0  0  0  0  0
    8.4137    0.0895   -2.8464 C   0  0  0  0  0
   11.6515    0.0673   -5.4366 O   0  0  0  0  0
    0.5467    1.7809    3.7662 H   0  0  0  0  0
    0.1038    3.0850    2.5208 H   0  0  0  0  0
    2.0437    0.7202    2.1753 H   0  0  0  0  0
    1.0189    2.9142    0.2382 H   0  0  0  0  0
    1.4762    1.2754   -0.1818 H   0  0  0  0  0
    2.6423    3.6332   -1.4986 H   0  0  0  0  0
    3.0761    1.9580   -1.7799 H   0  0  0  0  0
    5.3600    2.3043   -1.4982 H   0  0  0  0  0
    4.8005    3.6501   -2.4738 H   0  0  0  0  0
    6.9461    4.3149   -1.9471 H   0  0  0  0  0
    8.8414    4.0607   -0.0652 H   0  0  0  0  0
    7.7154    3.7575    1.9599 H   0  0  0  0  0
    8.1141    2.1253    1.4912 H   0  0  0  0  0
    5.7933    1.7169    0.6929 H   0  0  0  0  0
    5.8237    2.2487    2.3725 H   0  0  0  0  0
    3.3452    3.3972    2.1563 H   0  0  0  0  0
    1.8688    4.8940    0.3260 H   0  0  0  0  0
    2.6507    5.4965    1.7733 H   0  0  0  0  0
    4.2042    9.3642   -0.4016 H   0  0  0  0  0
    2.4462    7.7701    0.3275 H   0  0  0  0  0
    7.4999    8.1849   -1.0099 H   0  0  0  0  0
    5.2397    4.5076    2.8535 H   0  0  0  0  0
    8.0630    1.4320   -0.6523 H   0  0  0  0  0
   10.8974    2.1473   -3.9474 H   0  0  0  0  0
   10.0787   -1.9352   -5.0196 H   0  0  0  0  0
    8.1196   -1.9495   -3.4947 H   0  0  0  0  0
    7.5319    0.0697   -2.2131 H   0  0  0  0  0
   12.0661    0.9468   -5.4589 H   0  0  0  0  0
  1  2  2  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
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4 13  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  7 16  1  0  0  0
  8 22  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  9 24  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 10 46  1  0  0  0
 11 12  1  0  0  0
 11 47  1  0  0  0
 11 48  1  0  0  0
 12 13  1  0  0  0
 12 23  1  0  0  0
 13 14  1  0  0  0
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 14 15  1  0  0  0
 14 50  1  0  0  0
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 15 20  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
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 21 54  1  0  0  0
 23 55  1  0  0  0
 24 25  1  0  0  0
 24 56  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 57  1  0  0  0
 29 30  2  0  0  0
 29 33  1  0  0  0
 30 31  1  0  0  0
 30 58  1  0  0  0
 31 32  2  0  0  0
 31 59  1  0  0  0
 32 60  1  0  0  0
 33 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2163546

>  <PubChem CID>
60195635

>  <Formula>
C26H28N2O5

>  <Molecular Weight>
448.519000

>  <IUPAC Name>
N-[(4R,4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-yl]-3-hydroxybenzamide

>  <XlogP>
0.800

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C=CCN1CCC23C4C(CCC2(C1CC5=C3C(=C(C=C5)O)O4)O)NC(=O)C6=CC(=CC=C6)O

>  <Isomeric SMILES>
C=CCN1CC[C@]23[C@@H]4[C@@H](CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O)NC(=O)C6=CC(=CC=C6)O

>  <InChI Std. ID>
InChI=1S/C26H28N2O5/c1-2-11-28-12-10-25-21-15-6-7-19(30)22(21)33-23(25)18(8-9-26(25,32)20(28)14-15)27-24(31)16-4-3-5-17(29)13-16/h2-7,13,18,20,23,29-30,32H,1,8-12,14H2,(H,27,31)/t18-,20-,23+,25+,26-/m1/s1

>  <InChI Key>
CXONYIWQLLTLGQ-HJUABUFYSA-N

