
 CID 53633248

 66 69  0  0  0  0  0  0  0  0999 V2000
    4.7753    1.6805    5.2908 C   0  0  0  0  0
    5.4235    1.5758    3.9203 C   0  0  0  0  0
    4.3783    1.4092    2.8165 C   0  0  0  0  0
    4.9990    1.2765    1.5034 N   0  0  0  0  0
    5.2542    2.3801    0.7236 C   0  0  0  0  0
    5.8512    2.2598   -0.4859 C   0  0  0  0  0
    6.2731    1.0335   -1.0493 C   0  0  0  0  0
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    5.3976    0.0115    1.0505 C   0  0  0  0  0
    5.1948   -1.0059    1.7198 O   0  0  0  0  0
    6.4426   -1.3672   -0.6945 C   0  0  0  0  0
    5.3261   -2.0256   -1.5077 C   0  0  0  0  0
    5.7581   -3.3767   -2.0525 C   0  0  0  0  0
    5.9367    3.5238   -0.9792 N   0  0  0  0  0
    5.4052    4.3812   -0.0339 C   0  0  0  0  0
    4.9724    3.6830    1.0113 N   0  0  0  0  0
    5.3640    5.8403   -0.1954 C   0  0  0  0  0
    4.7952    6.6412    0.8034 C   0  0  0  0  0
    4.7753    8.0386    0.6845 C   0  0  0  0  0
    5.3180    8.6682   -0.4411 C   0  0  0  0  0
    5.8897    7.8706   -1.4375 C   0  0  0  0  0
    5.9053    6.4768   -1.3208 C   0  0  0  0  0
    5.3182   10.1356   -0.5236 C   0  0  0  0  0
    5.2641   10.8075   -1.6824 C   0  0  0  0  0
    5.2015   12.2879   -1.6769 C   0  0  0  0  0
    6.0260   12.9581   -1.0744 O   0  0  0  0  0
    4.1057   12.7106   -2.3881 N   0  0  0  0  0
    3.6511   14.0275   -2.6195 C   0  0  0  0  0
    4.4247   15.1459   -2.2905 C   0  0  0  0  0
    3.9399   16.4372   -2.5111 C   0  0  0  0  0
    2.6716   16.6268   -3.0502 C   0  0  0  0  0
    1.8907   15.5245   -3.3984 C   0  0  0  0  0
    2.3787   14.2214   -3.2118 C   0  0  0  0  0
    1.5482   13.0448   -3.6373 C   0  0  0  0  0
    1.8074   11.9179   -3.2109 O   0  0  0  0  0
    0.4112   13.2446   -4.6045 C   0  0  0  0  0
    5.5405    1.8039    6.0636 H   0  0  0  0  0
    4.2013    0.7777    5.5230 H   0  0  0  0  0
    4.0997    2.5403    5.3407 H   0  0  0  0  0
    6.1170    0.7265    3.9132 H   0  0  0  0  0
    6.0239    2.4741    3.7337 H   0  0  0  0  0
    3.6865    2.2601    2.8056 H   0  0  0  0  0
    3.7742    0.5154    3.0141 H   0  0  0  0  0
    6.7184   -2.0080    0.1507 H   0  0  0  0  0
    7.3401   -1.2612   -1.3163 H   0  0  0  0  0
    5.0353   -1.3769   -2.3427 H   0  0  0  0  0
    4.4342   -2.1533   -0.8833 H   0  0  0  0  0
    6.6171   -3.2718   -2.7231 H   0  0  0  0  0
    4.9411   -3.8365   -2.6171 H   0  0  0  0  0
    6.0361   -4.0564   -1.2409 H   0  0  0  0  0
    6.3368    3.7766   -1.8712 H   0  0  0  0  0
    4.3667    6.1787    1.6916 H   0  0  0  0  0
    4.3265    8.6254    1.4836 H   0  0  0  0  0
    6.3484    8.3178   -2.3159 H   0  0  0  0  0
    6.3657    5.9165   -2.1283 H   0  0  0  0  0
    5.3279   10.6786    0.4196 H   0  0  0  0  0
    5.2031   10.3297   -2.6518 H   0  0  0  0  0
    3.4460   11.9820   -2.6731 H   0  0  0  0  0
    5.4193   15.0421   -1.8650 H   0  0  0  0  0
    4.5566   17.2946   -2.2506 H   0  0  0  0  0
    2.2921   17.6349   -3.2006 H   0  0  0  0  0
    0.8997   15.7090   -3.8032 H   0  0  0  0  0
    0.6330   14.0326   -5.3277 H   0  0  0  0  0
   -0.5059   13.4691   -4.0554 H   0  0  0  0  0
    0.2729   12.3207   -5.1760 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 39  1  0  0  0
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  2  3  1  0  0  0
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  2 42  1  0  0  0
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M  END

>  <Chemical Name>
CID 53633248

>  <PubChem CID>
53633248

>  <Formula>
C28H29N5O4

>  <Molecular Weight>
499.571000

>  <IUPAC Name>
N-(2-acetylphenyl)-3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenyl]prop-2-enamide

>  <XlogP>
5.500

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=C(C=C3)C=CC(=O)NC4=CC=CC=C4C(=O)C

>  <Isomeric SMILES>
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=C(C=C3)C=CC(=O)NC4=CC=CC=C4C(=O)C

>  <InChI Std. ID>
InChI=1S/C28H29N5O4/c1-4-16-32-26-24(27(36)33(17-5-2)28(32)37)30-25(31-26)20-13-10-19(11-14-20)12-15-23(35)29-22-9-7-6-8-21(22)18(3)34/h6-15H,4-5,16-17H2,1-3H3,(H,29,35)(H,30,31)

>  <InChI Key>
AAYAXEYKWMOSAT-UHFFFAOYSA-N

