
 CHEMBL320871

 60 64  0  0  0  0  0  0  0  0999 V2000
    7.0620    4.7494   -5.4043 C   0  0  0  0  0
    6.6013    5.3453   -4.1954 O   0  0  0  0  0
    5.3090    5.8035   -4.2134 C   0  0  0  0  0
    4.6246    5.6181   -3.0050 C   0  0  0  0  0
    3.2910    6.0204   -2.8612 C   0  0  0  0  0
    2.6556    6.6595   -3.9345 C   0  0  0  0  0
    3.3267    6.8745   -5.1429 C   0  0  0  0  0
    4.6667    6.4541   -5.2761 C   0  0  0  0  0
    5.3061    6.6077   -6.4831 O   0  0  0  0  0
    5.7331    7.9555   -6.6809 C   0  0  0  0  0
    2.7603    7.4654   -6.2467 O   0  0  0  0  0
    1.4317    7.9508   -6.1195 C   0  0  0  0  0
    2.5320    5.7495   -1.5827 C   0  0  0  0  0
    2.7815    6.7653   -0.4641 C   0  0  0  0  0
    2.2071    8.1386   -0.7256 C   0  0  0  0  0
    0.8672    8.4273   -0.4329 C   0  0  0  0  0
    0.3546    9.7176   -0.6301 C   0  0  0  0  0
    1.1605   10.7257   -1.1636 C   0  0  0  0  0
    2.5012   10.4364   -1.4543 C   0  0  0  0  0
    3.0191    9.1558   -1.2371 C   0  0  0  0  0
    0.6740   12.1331   -1.3791 C   0  0  0  0  0
    1.5501   13.0818   -1.1423 N   0  0  0  0  0
    1.1678   14.4305   -1.3471 C   0  0  0  0  0
    2.1002   15.4363   -1.0797 C   0  0  0  0  0
    1.7737   16.7833   -1.2803 C   0  0  0  0  0
    0.5101   17.1409   -1.7518 C   0  0  0  0  0
   -0.4346   16.1531   -2.0276 C   0  0  0  0  0
   -0.0943   14.8136   -1.8207 C   0  0  0  0  0
   -1.0248   13.7191   -2.1096 C   0  0  0  0  0
   -2.2031   13.8897   -2.6475 N   0  0  0  0  0
   -2.7286   12.5020   -2.7729 C   0  0  0  0  0
   -1.6170   11.5381   -2.3276 C   0  0  0  0  0
   -0.6069   12.4384   -1.8243 N   0  0  0  0  0
    7.4800    5.5080   -6.0715 H   0  0  0  0  0
    6.2840    4.1605   -5.9034 H   0  0  0  0  0
    7.8761    4.0642   -5.1442 H   0  0  0  0  0
    5.1363    5.1219   -2.1831 H   0  0  0  0  0
    1.6239    6.9712   -3.8036 H   0  0  0  0  0
    4.9546    8.6931   -6.4676 H   0  0  0  0  0
    6.0111    8.0611   -7.7361 H   0  0  0  0  0
    6.6205    8.1613   -6.0727 H   0  0  0  0  0
    1.3582    8.7090   -5.3317 H   0  0  0  0  0
    0.7296    7.1295   -5.9473 H   0  0  0  0  0
    1.1593    8.4290   -7.0650 H   0  0  0  0  0
    2.8204    4.7519   -1.2236 H   0  0  0  0  0
    1.4573    5.6788   -1.8010 H   0  0  0  0  0
    3.8559    6.8481   -0.2549 H   0  0  0  0  0
    2.3319    6.3807    0.4629 H   0  0  0  0  0
    0.2214    7.6586   -0.0158 H   0  0  0  0  0
   -0.6589    9.9196   -0.3068 H   0  0  0  0  0
    3.1593   11.2149   -1.8363 H   0  0  0  0  0
    4.0682    8.9643   -1.4603 H   0  0  0  0  0
    3.0872   15.1651   -0.7170 H   0  0  0  0  0
    2.5124   17.5528   -1.0685 H   0  0  0  0  0
    0.2619   18.1885   -1.9078 H   0  0  0  0  0
   -1.4195   16.4201   -2.4010 H   0  0  0  0  0
   -3.0257   12.3076   -3.8091 H   0  0  0  0  0
   -3.6148   12.3974   -2.1385 H   0  0  0  0  0
   -2.0184   10.8698   -1.5634 H   0  0  0  0  0
   -1.2471   10.9497   -3.1745 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 13  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 12 42  1  0  0  0
 12 43  1  0  0  0
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 13 14  1  0  0  0
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 21 22  2  0  0  0
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 31 32  1  0  0  0
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 32 33  1  0  0  0
 32 59  1  0  0  0
 32 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL320871

>  <PubChem CID>
14964730

>  <Formula>
C27H27N3O3

>  <Molecular Weight>
441.531000

>  <IUPAC Name>
5-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]-2,3-dihydroimidazo[1,2-c]quinazoline

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC(=CC(=C1OC)OC)CCC2=CC=C(C=C2)C3=NC4=CC=CC=C4C5=NCCN35

>  <Isomeric SMILES>
COC1=CC(=CC(=C1OC)OC)CCC2=CC=C(C=C2)C3=NC4=CC=CC=C4C5=NCCN35

>  <InChI Std. ID>
InChI=1S/C27H27N3O3/c1-31-23-16-19(17-24(32-2)25(23)33-3)9-8-18-10-12-20(13-11-18)26-29-22-7-5-4-6-21(22)27-28-14-15-30(26)27/h4-7,10-13,16-17H,8-9,14-15H2,1-3H3

>  <InChI Key>
CCPSTUWAXIXYDR-UHFFFAOYSA-N

