
 CHEMBL302192

 64 68  0  0  0  0  0  0  0  0999 V2000
    3.9295    9.7045    0.5818 C   0  0  0  0  0
    4.5365    8.5615   -0.0089 O   0  0  0  0  0
    5.6126    8.0295    0.6554 C   0  0  0  0  0
    6.4079    8.7487    1.5516 C   0  0  0  0  0
    7.4798    8.1314    2.1934 C   0  0  0  0  0
    7.7657    6.7932    1.9407 C   0  0  0  0  0
    6.9955    6.0573    1.0272 C   0  0  0  0  0
    5.9202    6.6845    0.3638 C   0  0  0  0  0
    5.0559    5.9038   -0.6012 C   0  0  0  0  0
    5.7698    4.6947   -1.1972 C   0  0  0  0  0
    6.3741    3.8259   -0.0904 C   0  0  0  0  0
    7.3656    4.6172    0.7607 C   0  0  0  0  0
    8.6573    4.4924   -0.0479 C   0  0  0  0  0
    8.6358    3.1351   -0.6179 N   0  0  0  0  0
    7.2298    2.6914   -0.6572 C   0  0  0  0  0
    9.2649    3.0728   -1.9486 C   0  0  0  0  0
   10.7618    3.4732   -1.9407 C   0  0  0  0  0
   11.3958    3.4496   -3.2740 N   0  0  0  0  0
   10.8006    4.4514   -4.1733 C   0  0  0  0  0
   11.6156    4.6979   -5.4183 C   0  0  0  0  0
   11.0201    5.2968   -6.5359 C   0  0  0  0  0
   11.7488    5.5614   -7.7051 C   0  0  0  0  0
   13.1093    5.2141   -7.7613 C   0  0  0  0  0
   13.7030    4.6285   -6.6299 C   0  0  0  0  0
   12.9766    4.3911   -5.4549 C   0  0  0  0  0
   13.6240    3.7527   -4.3728 N   0  0  0  0  0
   12.8189    3.7627   -3.1579 C   0  0  0  0  0
   13.7961    5.4568   -8.9213 O   0  0  0  0  0
   15.1673    5.0873   -8.9818 C   0  0  0  0  0
   10.9669    6.1442   -8.6687 O   0  0  0  0  0
   11.5677    6.5598   -9.8847 C   0  0  0  0  0
    2.9858    9.8880    0.0585 H   0  0  0  0  0
    4.5570   10.5927    0.4545 H   0  0  0  0  0
    3.6965    9.5323    1.6387 H   0  0  0  0  0
    6.2234    9.7963    1.7625 H   0  0  0  0  0
    8.0930    8.6951    2.8917 H   0  0  0  0  0
    8.6006    6.3242    2.4580 H   0  0  0  0  0
    4.1556    5.5762   -0.0674 H   0  0  0  0  0
    4.7368    6.5435   -1.4323 H   0  0  0  0  0
    5.0578    4.1062   -1.7881 H   0  0  0  0  0
    6.5458    5.0354   -1.8945 H   0  0  0  0  0
    5.5627    3.4263    0.5311 H   0  0  0  0  0
    7.4812    4.0970    1.7226 H   0  0  0  0  0
    9.5392    4.6296    0.5875 H   0  0  0  0  0
    8.6891    5.2607   -0.8323 H   0  0  0  0  0
    6.8895    2.3816   -1.6526 H   0  0  0  0  0
    7.1453    1.8138   -0.0054 H   0  0  0  0  0
    8.7020    3.7111   -2.6396 H   0  0  0  0  0
    9.1939    2.0450   -2.3272 H   0  0  0  0  0
   11.2862    2.7643   -1.2862 H   0  0  0  0  0
   10.8865    4.4674   -1.4929 H   0  0  0  0  0
   10.6713    5.4157   -3.6632 H   0  0  0  0  0
    9.8128    4.0953   -4.4885 H   0  0  0  0  0
    9.9648    5.5632   -6.5063 H   0  0  0  0  0
   14.7525    4.3530   -6.6219 H   0  0  0  0  0
   13.7825    2.7838   -4.6465 H   0  0  0  0  0
   13.2830    3.0348   -2.4801 H   0  0  0  0  0
   12.9583    4.7405   -2.6727 H   0  0  0  0  0
   15.5330    5.3299   -9.9843 H   0  0  0  0  0
   15.2951    4.0096   -8.8360 H   0  0  0  0  0
   15.7619    5.6614   -8.2636 H   0  0  0  0  0
   11.9204    5.7017  -10.4650 H   0  0  0  0  0
   12.3588    7.2959   -9.7105 H   0  0  0  0  0
   10.7941    7.0543  -10.4808 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  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 35  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  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 38  1  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 13 45  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 15 46  1  0  0  0
 15 47  1  0  0  0
 16 17  1  0  0  0
 16 48  1  0  0  0
 16 49  1  0  0  0
 17 18  1  0  0  0
 17 50  1  0  0  0
 17 51  1  0  0  0
 18 27  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 52  1  0  0  0
 19 53  1  0  0  0
 20 25  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 54  1  0  0  0
 22 23  2  0  0  0
 22 30  1  0  0  0
 23 24  1  0  0  0
 23 28  1  0  0  0
 24 25  2  0  0  0
 24 55  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 56  1  0  0  0
 27 57  1  0  0  0
 27 58  1  0  0  0
 28 29  1  0  0  0
 29 59  1  0  0  0
 29 60  1  0  0  0
 29 61  1  0  0  0
 30 31  1  0  0  0
 31 62  1  0  0  0
 31 63  1  0  0  0
 31 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL302192

>  <PubChem CID>
10622206

>  <Formula>
C25H33N3O3

>  <Molecular Weight>
423.557000

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

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=CC2=C1CCC3C2CN(C3)CCN4CC5=CC(=C(C=C5NC4)OC)OC

>  <Isomeric SMILES>
COC1=CC=CC2=C1CC[C@@H]3[C@H]2CN(C3)CCN4CC5=CC(=C(C=C5NC4)OC)OC

>  <InChI Std. ID>
InChI=1S/C25H33N3O3/c1-29-23-6-4-5-19-20(23)8-7-17-13-27(15-21(17)19)9-10-28-14-18-11-24(30-2)25(31-3)12-22(18)26-16-28/h4-6,11-12,17,21,26H,7-10,13-16H2,1-3H3/t17-,21+/m0/s1

>  <InChI Key>
CTAPRHUYCGFSKX-LAUBAEHRSA-N

