
 CHEMBL67769

 45 46  0  0  0  0  0  0  0  0999 V2000
    1.2922    0.7914   -0.0398 C   0  0  0  0  0
    2.7859    0.7677    0.0214 C   0  0  0  0  0
    3.6264    1.8152    0.4090 C   0  0  0  0  0
    4.9189    1.3494    0.3112 N   0  0  0  0  0
    4.9298    0.0538   -0.1087 C   0  0  0  0  0
    3.6244   -0.3620   -0.3076 C   0  0  0  0  0
    3.2337   -1.7012   -0.7596 C   0  0  0  0  0
    2.0729   -2.0774   -0.8529 O   0  0  0  0  0
    4.3193   -2.4741   -1.0519 O   0  0  0  0  0
    4.0891   -3.8280   -1.5004 C   0  0  0  0  0
    4.9765   -4.0066   -2.7337 C   0  0  0  0  0
    4.3852   -4.8239   -0.3342 C   0  0  0  0  0
    3.3702   -4.6002    0.8075 C   0  0  0  0  0
    4.2465   -6.2814   -0.8104 C   0  0  0  0  0
    5.7985   -4.6196    0.2453 C   0  0  0  0  0
    3.3813    3.1770    0.8464 C   0  0  0  0  0
    4.2785    3.9873    1.0524 O   0  0  0  0  0
    2.0277    3.4112    0.9739 O   0  0  0  0  0
    1.6721    4.7099    1.3542 C   0  0  0  0  0
    0.8474    4.7773    2.4137 N   0  0  0  0  0
    0.4142    6.0057    2.7232 C   0  0  0  0  0
    0.7105    7.1376    2.0657 N   0  0  0  0  0
    1.5155    7.0008    0.9959 C   0  0  0  0  0
    2.0213    5.7942    0.5786 C   0  0  0  0  0
    0.9275    1.7395   -0.4452 H   0  0  0  0  0
    0.8729    0.6499    0.9614 H   0  0  0  0  0
    0.8923    0.0125   -0.6924 H   0  0  0  0  0
    5.7365    1.9063    0.5341 H   0  0  0  0  0
    5.8657   -0.4773   -0.2312 H   0  0  0  0  0
    3.0511   -3.9579   -1.8330 H   0  0  0  0  0
    6.0331   -3.8445   -2.4981 H   0  0  0  0  0
    4.7168   -3.2573   -3.4908 H   0  0  0  0  0
    4.8592   -4.9935   -3.1882 H   0  0  0  0  0
    3.4885   -3.6144    1.2691 H   0  0  0  0  0
    3.4971   -5.3443    1.6022 H   0  0  0  0  0
    2.3407   -4.6829    0.4410 H   0  0  0  0  0
    5.0181   -6.5457   -1.5407 H   0  0  0  0  0
    3.2679   -6.4543   -1.2717 H   0  0  0  0  0
    4.3475   -6.9813    0.0272 H   0  0  0  0  0
    6.5744   -4.8511   -0.4913 H   0  0  0  0  0
    5.9661   -5.2730    1.1093 H   0  0  0  0  0
    5.9519   -3.5887    0.5828 H   0  0  0  0  0
   -0.2431    6.0943    3.5815 H   0  0  0  0  0
    1.7410    7.9197    0.4628 H   0  0  0  0  0
    2.6489    5.7127   -0.2968 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  5  6  2  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
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 10 11  1  0  0  0
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 11 32  1  0  0  0
 11 33  1  0  0  0
 12 15  1  0  0  0
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 12 13  1  0  0  0
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 15 40  1  0  0  0
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 15 42  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
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 19 24  1  0  0  0
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 21 22  2  0  0  0
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 23 24  2  0  0  0
 23 44  1  0  0  0
 24 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL67769

>  <PubChem CID>
44307128

>  <Formula>
C17H21N3O4

>  <Molecular Weight>
331.372000

>  <IUPAC Name>
4-O-(3,3-dimethylbutan-2-yl) 2-O-pyrimidin-4-yl 3-methyl-1H-pyrrole-2,4-dicarboxylate

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(NC=C1C(=O)OC(C)C(C)(C)C)C(=O)OC2=NC=NC=C2

>  <Isomeric SMILES>
CC1=C(NC=C1C(=O)OC(C)C(C)(C)C)C(=O)OC2=NC=NC=C2

>  <InChI Std. ID>
InChI=1S/C17H21N3O4/c1-10-12(15(21)23-11(2)17(3,4)5)8-19-14(10)16(22)24-13-6-7-18-9-20-13/h6-9,11,19H,1-5H3

>  <InChI Key>
AVBKZGOYYUTLTF-UHFFFAOYSA-N

