
 CHEMBL62109

 58 62  0  0  0  0  0  0  0  0999 V2000
    0.9693   -0.0492    0.3725 C   0  0  0  0  0
    2.3688    0.1096    0.5634 O   0  0  0  0  0
    2.8599    1.3901    0.5994 C   0  0  0  0  0
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    4.0338    3.9284    0.7079 C   0  0  0  0  0
    4.8524    2.7892    0.7343 C   0  0  0  0  0
    4.2643    1.5087    0.6771 C   0  0  0  0  0
    5.1242    0.2663    0.7637 C   0  0  0  0  0
    6.5766    0.4963    0.3563 C   0  0  0  0  0
    7.1628    1.7182    1.0696 C   0  0  0  0  0
    6.3489    2.9762    0.7782 C   0  0  0  0  0
    6.9138    3.4151   -0.5742 C   0  0  0  0  0
    8.3518    3.0984   -0.5236 N   0  0  0  0  0
    8.5470    2.0860    0.5311 C   0  0  0  0  0
    8.8824    2.6546   -1.8242 C   0  0  0  0  0
    8.6776    3.6775   -2.9607 C   0  0  0  0  0
    9.2162    3.2083   -4.2346 N   0  0  0  0  0
    8.4441    2.3113   -4.9722 C   0  0  0  0  0
    7.3685    1.8551   -4.5946 O   0  0  0  0  0
    8.9807    1.8973   -6.2833 C   0  0  0  0  0
    8.2624    1.0417   -7.1200 C   0  0  0  0  0
    8.7986    0.6845   -8.3592 C   0  0  0  0  0
   10.0548    1.1693   -8.7678 C   0  0  0  0  0
   10.7595    2.0324   -7.9197 C   0  0  0  0  0
   10.2200    2.3850   -6.6797 C   0  0  0  0  0
   10.9312    3.2248   -5.8278 N   0  0  0  0  0
   10.4787    3.6369   -4.6064 C   0  0  0  0  0
   11.2028    4.3519   -3.9167 O   0  0  0  0  0
   10.5008    0.7751  -10.0025 O   0  0  0  0  0
   11.8849    0.9447  -10.2821 C   0  0  0  0  0
    7.8768   -0.3795   -9.3632 Cl  0  0  0  0  0
    0.7620   -1.1210    0.2982 H   0  0  0  0  0
    0.6382    0.4174   -0.5615 H   0  0  0  0  0
    0.4111    0.3393    1.2304 H   0  0  0  0  0
    0.9841    2.4888    0.5110 H   0  0  0  0  0
    2.0268    4.6939    0.6067 H   0  0  0  0  0
    4.4750    4.9223    0.7501 H   0  0  0  0  0
    5.0874   -0.1013    1.7964 H   0  0  0  0  0
    4.7214   -0.5213    0.1158 H   0  0  0  0  0
    7.1684   -0.3951    0.5974 H   0  0  0  0  0
    6.6306    0.6149   -0.7330 H   0  0  0  0  0
    7.2018    1.5200    2.1479 H   0  0  0  0  0
    6.5935    3.7281    1.5425 H   0  0  0  0  0
    6.7607    4.4868   -0.7430 H   0  0  0  0  0
    6.4081    2.8751   -1.3861 H   0  0  0  0  0
    9.1118    1.2048    0.2050 H   0  0  0  0  0
    9.1296    2.5586    1.3315 H   0  0  0  0  0
    8.4341    1.6939   -2.1085 H   0  0  0  0  0
    9.9602    2.4744   -1.7189 H   0  0  0  0  0
    9.1445    4.6308   -2.6863 H   0  0  0  0  0
    7.6104    3.8778   -3.1099 H   0  0  0  0  0
    7.2930    0.6581   -6.8090 H   0  0  0  0  0
   11.7182    2.4463   -8.2135 H   0  0  0  0  0
   11.8464    3.5745   -6.0833 H   0  0  0  0  0
   12.1051    0.4166  -11.2148 H   0  0  0  0  0
   12.5083    0.5057   -9.4957 H   0  0  0  0  0
   12.1254    2.0020  -10.4321 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
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 31 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL62109

>  <PubChem CID>
10742417

>  <Formula>
C24H26ClN3O4

>  <Molecular Weight>
455.939000

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

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=CC2=C1CCC3C2CN(C3)CCN4C(=O)C5=CC(=C(C=C5NC4=O)OC)Cl

>  <Isomeric SMILES>
COC1=CC=CC2=C1CC[C@@H]3[C@H]2CN(C3)CCN4C(=O)C5=CC(=C(C=C5NC4=O)OC)Cl

>  <InChI Std. ID>
InChI=1S/C24H26ClN3O4/c1-31-21-5-3-4-15-16(21)7-6-14-12-27(13-18(14)15)8-9-28-23(29)17-10-19(25)22(32-2)11-20(17)26-24(28)30/h3-5,10-11,14,18H,6-9,12-13H2,1-2H3,(H,26,30)/t14-,18+/m0/s1

>  <InChI Key>
CPYTXHMLULQLQU-KBXCAEBGSA-N

