
 CHEMBL303988

 63 67  0  0  0  0  0  0  0  0999 V2000
    4.7060   10.0040    1.4822 C   0  0  0  0  0
    4.9790    8.6908    1.0115 O   0  0  0  0  0
    5.9631    7.9808    1.6518 C   0  0  0  0  0
    6.6997    8.4564    2.7408 C   0  0  0  0  0
    7.6738    7.6571    3.3372 C   0  0  0  0  0
    7.9206    6.3776    2.8500 C   0  0  0  0  0
    7.1948    5.8771    1.7592 C   0  0  0  0  0
    6.2130    6.6856    1.1482 C   0  0  0  0  0
    5.3735    6.1475    0.0084 C   0  0  0  0  0
    6.0042    4.9579   -0.7082 C   0  0  0  0  0
    6.4727    3.9018    0.2985 C   0  0  0  0  0
    7.4980    4.4829    1.2684 C   0  0  0  0  0
    8.7942    4.3994    0.4551 C   0  0  0  0  0
    8.6831    3.1582   -0.3298 N   0  0  0  0  0
    7.2592    2.7730   -0.3653 C   0  0  0  0  0
    9.2495    3.2551   -1.6817 C   0  0  0  0  0
   10.7307    3.6860   -1.7546 C   0  0  0  0  0
   11.2102    3.7856   -3.1360 N   0  0  0  0  0
   10.6569    4.8340   -3.9560 C   0  0  0  0  0
   11.5393    5.1328   -5.0622 N   0  0  0  0  0
   11.9090    3.9976   -5.8025 C   0  0  0  0  0
   12.2818    4.1200   -7.1445 C   0  0  0  0  0
   12.7177    3.0026   -7.8701 C   0  0  0  0  0
   12.8653    1.7569   -7.2310 C   0  0  0  0  0
   12.5301    1.6391   -5.8813 C   0  0  0  0  0
   12.0576    2.7550   -5.1798 C   0  0  0  0  0
   11.7247    2.6456   -3.7408 C   0  0  0  0  0
   11.9063    1.5834   -3.1527 O   0  0  0  0  0
   13.3260    0.7261   -8.0105 O   0  0  0  0  0
   13.6341   -0.4989   -7.3584 C   0  0  0  0  0
   13.0766    3.0660   -9.1950 O   0  0  0  0  0
   12.3377    3.9884   -9.9870 C   0  0  0  0  0
    3.9177   10.4270    0.8521 H   0  0  0  0  0
    5.5857   10.6496    1.3898 H   0  0  0  0  0
    4.3340    9.9836    2.5117 H   0  0  0  0  0
    6.5350    9.4444    3.1566 H   0  0  0  0  0
    8.2366    8.0311    4.1883 H   0  0  0  0  0
    8.6780    5.7640    3.3337 H   0  0  0  0  0
    4.3975    5.8540    0.4138 H   0  0  0  0  0
    5.2023    6.9320   -0.7382 H   0  0  0  0  0
    5.2755    4.5192   -1.4003 H   0  0  0  0  0
    6.8387    5.3120   -1.3256 H   0  0  0  0  0
    5.6021    3.5073    0.8369 H   0  0  0  0  0
    7.5655    3.8093    2.1352 H   0  0  0  0  0
    9.6740    4.3660    1.1073 H   0  0  0  0  0
    8.8938    5.2817   -0.1910 H   0  0  0  0  0
    6.8825    2.5435   -1.3689 H   0  0  0  0  0
    7.1529    1.8589    0.2313 H   0  0  0  0  0
    8.6475    3.9525   -2.2778 H   0  0  0  0  0
    9.1584    2.2755   -2.1691 H   0  0  0  0  0
   11.3496    2.9668   -1.2064 H   0  0  0  0  0
   10.8854    4.6652   -1.2901 H   0  0  0  0  0
   10.5341    5.7375   -3.3497 H   0  0  0  0  0
    9.6715    4.5224   -4.3239 H   0  0  0  0  0
   11.1836    5.8806   -5.6495 H   0  0  0  0  0
   12.2414    5.0966   -7.6138 H   0  0  0  0  0
   12.6305    0.6997   -5.3467 H   0  0  0  0  0
   14.0543   -1.1786   -8.1058 H   0  0  0  0  0
   12.7302   -0.9666   -6.9554 H   0  0  0  0  0
   14.3888   -0.3554   -6.5780 H   0  0  0  0  0
   12.4977    3.7301  -11.0386 H   0  0  0  0  0
   12.7038    5.0087   -9.8360 H   0  0  0  0  0
   11.2618    3.9251   -9.7884 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
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 56  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 57  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 30 58  1  0  0  0
 30 59  1  0  0  0
 30 60  1  0  0  0
 31 32  1  0  0  0
 32 61  1  0  0  0
 32 62  1  0  0  0
 32 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL303988

>  <PubChem CID>
10622830

>  <Formula>
C25H31N3O4

>  <Molecular Weight>
437.540000

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

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=CC2=C1CCC3C2CN(C3)CCN4CNC5=CC(=C(C=C5C4=O)OC)OC

>  <Isomeric SMILES>
COC1=CC=CC2=C1CC[C@@H]3[C@H]2CN(C3)CCN4CNC5=CC(=C(C=C5C4=O)OC)OC

>  <InChI Std. ID>
InChI=1S/C25H31N3O4/c1-30-22-6-4-5-17-18(22)8-7-16-13-27(14-20(16)17)9-10-28-15-26-21-12-24(32-3)23(31-2)11-19(21)25(28)29/h4-6,11-12,16,20,26H,7-10,13-15H2,1-3H3/t16-,20+/m0/s1

>  <InChI Key>
AXGQSWAGPJPUTJ-OXJNMPFZSA-N

