
 CHEMBL62033

 55 59  0  0  0  0  0  0  0  0999 V2000
    0.9513   -0.1056   -0.0404 C   0  0  0  0  0
    2.3606   -0.0403    0.1316 O   0  0  0  0  0
    2.9416    1.2024    0.1221 C   0  0  0  0  0
    2.2314    2.4044    0.0501 C   0  0  0  0  0
    2.9052    3.6243    0.0679 C   0  0  0  0  0
    4.2930    3.6523    0.1567 C   0  0  0  0  0
    5.0305    2.4600    0.2199 C   0  0  0  0  0
    4.3509    1.2246    0.1977 C   0  0  0  0  0
    5.1258   -0.0685    0.3152 C   0  0  0  0  0
    6.5592    0.0579   -0.1878 C   0  0  0  0  0
    7.2799    1.2205    0.5000 C   0  0  0  0  0
    6.5368    2.5433    0.2952 C   0  0  0  0  0
    7.1635    3.0683   -0.9967 C   0  0  0  0  0
    8.5874    2.7487   -0.8395 N   0  0  0  0  0
    8.6620    1.4647   -0.1229 C   0  0  0  0  0
    9.3104    2.7086   -2.1190 C   0  0  0  0  0
    9.3329    4.0593   -2.8621 C   0  0  0  0  0
   10.0076    3.9537   -4.1541 N   0  0  0  0  0
   11.3777    4.1943   -4.1971 C   0  0  0  0  0
   12.0636    4.4722   -3.2172 O   0  0  0  0  0
   12.0274    4.0882   -5.5179 C   0  0  0  0  0
   11.2605    3.6933   -6.6084 C   0  0  0  0  0
   11.8406    3.5723   -7.8726 C   0  0  0  0  0
   13.2024    3.8543   -8.0397 C   0  0  0  0  0
   13.9745    4.2537   -6.9414 C   0  0  0  0  0
   13.3878    4.3699   -5.6786 C   0  0  0  0  0
   13.8054    3.7321   -9.3356 C   0  0  0  0  0
   14.2857    3.6307  -10.3857 N   0  0  0  0  0
    9.9100    3.4093   -6.4314 N   0  0  0  0  0
    9.2598    3.5132   -5.2342 C   0  0  0  0  0
    8.0704    3.2065   -5.1728 O   0  0  0  0  0
    0.6653   -1.1617   -0.0549 H   0  0  0  0  0
    0.6472    0.3334   -0.9966 H   0  0  0  0  0
    0.4303    0.3680    0.7980 H   0  0  0  0  0
    1.1490    2.4280   -0.0127 H   0  0  0  0  0
    2.3462    4.5550    0.0169 H   0  0  0  0  0
    4.8015    4.6142    0.1786 H   0  0  0  0  0
    5.1251   -0.3772    1.3677 H   0  0  0  0  0
    4.6410   -0.8620   -0.2652 H   0  0  0  0  0
    7.0966   -0.8789    0.0029 H   0  0  0  0  0
    6.5527    0.1997   -1.2766 H   0  0  0  0  0
    7.3719    0.9997    1.5711 H   0  0  0  0  0
    6.8033    3.2118    1.1275 H   0  0  0  0  0
    7.0090    4.1476   -1.1010 H   0  0  0  0  0
    6.7287    2.5720   -1.8747 H   0  0  0  0  0
    8.9584    0.6289   -0.7687 H   0  0  0  0  0
    9.4198    1.5515    0.6641 H   0  0  0  0  0
    8.8830    1.9360   -2.7721 H   0  0  0  0  0
   10.3495    2.4105   -1.9274 H   0  0  0  0  0
    9.8355    4.8132   -2.2445 H   0  0  0  0  0
    8.3130    4.4185   -3.0404 H   0  0  0  0  0
   11.2418    3.2609   -8.7264 H   0  0  0  0  0
   15.0344    4.4752   -7.0597 H   0  0  0  0  0
   13.9897    4.6785   -4.8253 H   0  0  0  0  0
    9.3354    3.0982   -7.2051 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 30  1  0  0  0
 18 19  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 26  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 29  1  0  0  0
 23 24  2  0  0  0
 23 52  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
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 25 53  1  0  0  0
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 27 28  3  0  0  0
 29 30  1  0  0  0
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 30 31  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL62033

>  <PubChem CID>
10693231

>  <Formula>
C24H24N4O3

>  <Molecular Weight>
416.481000

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

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=CC2=C1CCC3C2CN(C3)CCN4C(=O)C5=C(C=C(C=C5)C#N)NC4=O

>  <Isomeric SMILES>
COC1=CC=CC2=C1CC[C@@H]3[C@H]2CN(C3)CCN4C(=O)C5=C(C=C(C=C5)C#N)NC4=O

>  <InChI Std. ID>
InChI=1S/C24H24N4O3/c1-31-22-4-2-3-17-18(22)8-6-16-13-27(14-20(16)17)9-10-28-23(29)19-7-5-15(12-25)11-21(19)26-24(28)30/h2-5,7,11,16,20H,6,8-10,13-14H2,1H3,(H,26,30)/t16-,20+/m0/s1

>  <InChI Key>
AROSMOXZDJFPHJ-OXJNMPFZSA-N

