
 CHEMBL65503

 68 72  0  0  0  0  0  0  0  0999 V2000
    0.4281    0.4717    1.9184 C   0  0  0  0  0
    1.9158    0.5648    1.6202 C   0  0  0  0  0
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    9.4639   -0.1703    2.0915 C   0  0  0  0  0
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   10.5168    1.9808    1.9105 C   0  0  0  0  0
    9.6943    2.3260    0.8177 C   0  0  0  0  0
   10.0227    3.6402    0.1939 C   0  0  0  0  0
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    8.9321    4.2508   -0.3097 O   0  0  0  0  0
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   -0.0997   -0.0568    1.1184 H   0  0  0  0  0
   -0.0135    1.4675    2.0253 H   0  0  0  0  0
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    3.8752    3.3096    0.8977 H   0  0  0  0  0
    2.7559   -1.0606   -0.5577 H   0  0  0  0  0
    4.2595   -1.7082   -1.1236 H   0  0  0  0  0
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    4.5288   -0.1694   -5.7287 H   0  0  0  0  0
    0.4378   -0.9656   -4.6153 H   0  0  0  0  0
    1.0868   -1.0030   -2.2652 H   0  0  0  0  0
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   -0.4578    0.7538   -8.7810 H   0  0  0  0  0
    0.8512   -0.3657  -10.5678 H   0  0  0  0  0
    2.8874   -1.6231   -9.9925 H   0  0  0  0  0
    6.7803   -3.0848   -8.0574 H   0  0  0  0  0
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    9.3789   -1.1471    2.5620 H   0  0  0  0  0
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    9.9700    5.4464   -1.6705 H   0  0  0  0  0
    9.4231    6.2627   -0.1597 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  3  1  0  0  0
  2 44  1  0  0  0
  2 45  1  0  0  0
  3  4  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL65503

>  <PubChem CID>
44305267

>  <Formula>
C30H28N6O4

>  <Molecular Weight>
536.592000

>  <IUPAC Name>
methyl 2-[[2,6-dioxo-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]methyl]benzoate

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCC1=CC(=O)N(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CC5=CC=CC=C5C(=O)OC

>  <Isomeric SMILES>
CCCC1=CC(=O)N(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CC5=CC=CC=C5C(=O)OC

>  <InChI Std. ID>
InChI=1S/C30H28N6O4/c1-3-8-23-17-27(37)36(19-22-9-4-5-11-25(22)29(38)40-2)30(39)35(23)18-20-13-15-21(16-14-20)24-10-6-7-12-26(24)28-31-33-34-32-28/h4-7,9-17H,3,8,18-19H2,1-2H3,(H,31,32,33,34)

>  <InChI Key>
GPHKXRPREJMHKY-UHFFFAOYSA-N

