
 CHEMBL291305

 64 68  0  0  0  0  0  0  0  0999 V2000
    4.0227    8.6391    1.7438 C   0  0  0  0  0
    5.3177    8.9304    1.2191 O   0  0  0  0  0
    6.2428    7.9995    1.6145 C   0  0  0  0  0
    7.1617    8.4050    2.5834 C   0  0  0  0  0
    8.1535    7.5282    3.0094 C   0  0  0  0  0
    8.2391    6.2564    2.4476 C   0  0  0  0  0
    7.3417    5.8483    1.4443 C   0  0  0  0  0
    6.3305    6.7315    1.0146 C   0  0  0  0  0
    5.3391    6.3038   -0.0378 C   0  0  0  0  0
    5.8750    5.2093   -0.9520 C   0  0  0  0  0
    6.4172    4.0329   -0.1342 C   0  0  0  0  0
    7.5202    4.4811    0.8270 C   0  0  0  0  0
    8.7670    4.3950   -0.0559 C   0  0  0  0  0
    8.5605    3.1729   -0.8388 N   0  0  0  0  0
    7.1120    3.0049   -1.0345 C   0  0  0  0  0
    9.2980    3.1577   -2.1099 C   0  0  0  0  0
   10.8298    3.2319   -1.9440 C   0  0  0  0  0
   11.5408    3.2452   -3.2249 N   0  0  0  0  0
   11.5958    4.4957   -3.9727 C   0  0  0  0  0
   12.7994    4.5412   -4.9085 C   0  0  0  0  0
   12.8517    3.2974   -5.7490 C   0  0  0  0  0
   13.4642    3.3020   -7.0060 C   0  0  0  0  0
   13.5569    2.1301   -7.7716 C   0  0  0  0  0
   12.9895    0.9384   -7.2911 C   0  0  0  0  0
   12.4146    0.9234   -6.0143 C   0  0  0  0  0
   12.3438    2.0940   -5.2483 C   0  0  0  0  0
   11.7364    2.0332   -3.8870 C   0  0  0  0  0
   11.4334    0.9450   -3.4075 O   0  0  0  0  0
   13.0421   -0.1823   -8.0775 O   0  0  0  0  0
   11.9414   -1.0786   -7.9541 C   0  0  0  0  0
   14.1767    2.3234   -8.9796 O   0  0  0  0  0
   14.8795    1.2108   -9.5207 C   0  0  0  0  0
    3.5624    9.5842    2.0471 H   0  0  0  0  0
    4.0423    7.9723    2.6137 H   0  0  0  0  0
    3.4033    8.2017    0.9549 H   0  0  0  0  0
    7.0990    9.4031    3.0071 H   0  0  0  0  0
    8.8635    7.8364    3.7720 H   0  0  0  0  0
    9.0221    5.5813    2.7890 H   0  0  0  0  0
    4.4344    5.9448    0.4681 H   0  0  0  0  0
    5.0571    7.1577   -0.6643 H   0  0  0  0  0
    5.0723    4.8640   -1.6146 H   0  0  0  0  0
    6.6577    5.6247   -1.5997 H   0  0  0  0  0
    5.5905    3.5702    0.4195 H   0  0  0  0  0
    7.5906    3.7386    1.6355 H   0  0  0  0  0
    9.6784    4.3274    0.5481 H   0  0  0  0  0
    8.8513    5.2804   -0.7001 H   0  0  0  0  0
    6.7973    3.1123   -2.0797 H   0  0  0  0  0
    6.8424    1.9907   -0.7182 H   0  0  0  0  0
    8.9613    3.9834   -2.7508 H   0  0  0  0  0
    9.0561    2.2311   -2.6460 H   0  0  0  0  0
   11.1729    2.3668   -1.3638 H   0  0  0  0  0
   11.1316    4.1294   -1.3930 H   0  0  0  0  0
   11.6495    5.3351   -3.2710 H   0  0  0  0  0
   10.6619    4.5810   -4.5420 H   0  0  0  0  0
   13.7273    4.6052   -4.3273 H   0  0  0  0  0
   12.7315    5.4339   -5.5404 H   0  0  0  0  0
   13.8909    4.2218   -7.4016 H   0  0  0  0  0
   12.0239    0.0030   -5.5892 H   0  0  0  0  0
   11.9623   -1.7503   -8.8177 H   0  0  0  0  0
   10.9833   -0.5470   -7.9680 H   0  0  0  0  0
   12.0380   -1.6934   -7.0541 H   0  0  0  0  0
   15.6147    1.6002  -10.2321 H   0  0  0  0  0
   14.2001    0.5624  -10.0815 H   0  0  0  0  0
   15.4299    0.6539   -8.7544 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
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 13 46  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 15 47  1  0  0  0
 15 48  1  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 16 50  1  0  0  0
 17 18  1  0  0  0
 17 51  1  0  0  0
 17 52  1  0  0  0
 18 19  1  0  0  0
 18 27  1  0  0  0
 19 20  1  0  0  0
 19 53  1  0  0  0
 19 54  1  0  0  0
 20 21  1  0  0  0
 20 55  1  0  0  0
 20 56  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 57  1  0  0  0
 23 24  2  0  0  0
 23 31  1  0  0  0
 24 25  1  0  0  0
 24 29  1  0  0  0
 25 26  2  0  0  0
 25 58  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 30 59  1  0  0  0
 30 60  1  0  0  0
 30 61  1  0  0  0
 31 32  1  0  0  0
 32 62  1  0  0  0
 32 63  1  0  0  0
 32 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL291305

>  <PubChem CID>
10606659

>  <Formula>
C26H32N2O4

>  <Molecular Weight>
436.552000

>  <IUPAC Name>
2-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=CC2=C1CCC3C2CN(C3)CCN4CCC5=CC(=C(C=C5C4=O)OC)OC

>  <Isomeric SMILES>
COC1=CC=CC2=C1CC[C@@H]3[C@H]2CN(C3)CCN4CCC5=CC(=C(C=C5C4=O)OC)OC

>  <InChI Std. ID>
InChI=1S/C26H32N2O4/c1-30-23-6-4-5-19-20(23)8-7-18-15-27(16-22(18)19)11-12-28-10-9-17-13-24(31-2)25(32-3)14-21(17)26(28)29/h4-6,13-14,18,22H,7-12,15-16H2,1-3H3/t18-,22+/m0/s1

>  <InChI Key>
AVJFJYZQNQJPAE-PGRDOPGGSA-N

