
 CHEMBL3781035

 63 66  0  0  0  0  0  0  0  0999 V2000
    6.8434    1.0711    6.6002 C   0  0  0  0  0
    6.8326    0.8393    5.0978 C   0  0  0  0  0
    6.9943    2.1479    4.3228 C   0  0  0  0  0
    6.9604    1.9018    2.8135 C   0  0  0  0  0
    7.1623    3.1939    2.0216 C   0  0  0  0  0
    7.1059    2.9323    0.5156 C   0  0  0  0  0
    7.2728    4.1490   -0.2239 O   0  0  0  0  0
    8.5863    4.4688   -0.4539 C   0  0  0  0  0
    9.0727    5.6958    0.0154 C   0  0  0  0  0
   10.4155    6.0585   -0.1744 C   0  0  0  0  0
   11.2425    5.2169   -0.9458 C   0  0  0  0  0
   12.6951    5.5701   -1.1758 C   0  0  0  0  0
   13.0312    7.0250   -0.7737 C   0  0  0  0  0
   14.5278    7.2501   -0.7027 C   0  0  0  0  0
   15.2370    7.7712   -1.7902 C   0  0  0  0  0
   16.6067    7.9716   -1.6784 C   0  0  0  0  0
   17.3073    7.6377   -0.5144 C   0  0  0  0  0
   16.6018    7.1210    0.5717 C   0  0  0  0  0
   15.2106    6.9423    0.4891 C   0  0  0  0  0
   14.4397    6.3891    1.6624 C   0  0  0  0  0
   12.9219    6.6851    1.6550 C   0  0  0  0  0
   12.4118    7.4327    0.4973 N   0  0  0  0  0
   10.9467    7.3589    0.3908 C   0  0  0  0  0
   18.6568    7.8798   -0.5572 O   0  0  0  0  0
   19.4363    7.2569    0.4579 C   0  0  0  0  0
   17.2710    8.5064   -2.7495 O   0  0  0  0  0
   10.7341    4.0142   -1.4588 C   0  0  0  0  0
    9.4107    3.6441   -1.2174 C   0  0  0  0  0
    8.2389    6.5239    0.7255 O   0  0  0  0  0
    7.5590    7.4140   -0.1627 C   0  0  0  0  0
    6.7355    0.1196    7.1309 H   0  0  0  0  0
    6.0177    1.7234    6.9025 H   0  0  0  0  0
    7.7827    1.5335    6.9201 H   0  0  0  0  0
    5.8913    0.3530    4.8167 H   0  0  0  0  0
    7.6439    0.1502    4.8358 H   0  0  0  0  0
    7.9436    2.6227    4.5986 H   0  0  0  0  0
    6.1921    2.8426    4.5996 H   0  0  0  0  0
    5.9997    1.4488    2.5391 H   0  0  0  0  0
    7.7442    1.1834    2.5429 H   0  0  0  0  0
    8.1261    3.6451    2.2858 H   0  0  0  0  0
    6.3976    3.9325    2.2911 H   0  0  0  0  0
    6.1134    2.5460    0.2548 H   0  0  0  0  0
    7.8250    2.1578    0.2239 H   0  0  0  0  0
   13.3044    4.8557   -0.6065 H   0  0  0  0  0
   12.9396    5.4278   -2.2366 H   0  0  0  0  0
   12.6367    7.6954   -1.5511 H   0  0  0  0  0
   14.7310    8.0370   -2.7138 H   0  0  0  0  0
   17.1011    6.8692    1.5014 H   0  0  0  0  0
   14.8675    6.7781    2.5936 H   0  0  0  0  0
   14.5851    5.3016    1.6659 H   0  0  0  0  0
   12.3974    5.7289    1.7854 H   0  0  0  0  0
   12.6891    7.2679    2.5566 H   0  0  0  0  0
   10.6098    8.1709   -0.2666 H   0  0  0  0  0
   10.5067    7.5572    1.3761 H   0  0  0  0  0
   20.4897    7.4498    0.2342 H   0  0  0  0  0
   19.2884    6.1718    0.4586 H   0  0  0  0  0
   19.2225    7.6867    1.4413 H   0  0  0  0  0
   18.1946    8.6025   -2.4461 H   0  0  0  0  0
   11.3711    3.3574   -2.0479 H   0  0  0  0  0
    9.0290    2.7200   -1.6406 H   0  0  0  0  0
    6.5465    7.5711    0.2216 H   0  0  0  0  0
    7.4815    7.0394   -1.1915 H   0  0  0  0  0
    8.0766    8.3792   -0.1672 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 28  1  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
 10 23  1  0  0  0
 10 11  2  0  0  0
 11 27  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 12 45  1  0  0  0
 13 22  1  0  0  0
 13 14  1  0  0  0
 13 46  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 16 17  2  0  0  0
 16 26  1  0  0  0
 17 18  1  0  0  0
 17 24  1  0  0  0
 18 19  2  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 49  1  0  0  0
 20 50  1  0  0  0
 21 22  1  0  0  0
 21 51  1  0  0  0
 21 52  1  0  0  0
 22 23  1  0  0  0
 23 53  1  0  0  0
 23 54  1  0  0  0
 24 25  1  0  0  0
 25 55  1  0  0  0
 25 56  1  0  0  0
 25 57  1  0  0  0
 26 58  1  0  0  0
 27 28  2  0  0  0
 27 59  1  0  0  0
 28 60  1  0  0  0
 29 30  1  0  0  0
 30 61  1  0  0  0
 30 62  1  0  0  0
 30 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3781035

>  <PubChem CID>
127031398

>  <Formula>
C25H33NO4

>  <Molecular Weight>
411.542000

>  <IUPAC Name>
10-hexoxy-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCCOC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)OC

>  <Isomeric SMILES>
CCCCCCOC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)OC

>  <InChI Std. ID>
InChI=1S/C25H33NO4/c1-4-5-6-7-12-30-23-9-8-17-13-21-19-15-22(27)24(28-2)14-18(19)10-11-26(21)16-20(17)25(23)29-3/h8-9,14-15,21,27H,4-7,10-13,16H2,1-3H3

>  <InChI Key>
ACIKAIVCJBOQAN-UHFFFAOYSA-N

