
 SMR000066873

 46 47  0  0  0  0  0  0  0  0999 V2000
    0.9240    0.3859   -1.8938 C   0  0  0  0  0
    2.4423    0.4821   -1.8662 C   0  0  0  0  0
    2.9324    0.9364   -0.4906 C   0  0  0  0  0
    4.3955    1.0591   -0.4101 N   0  0  0  0  0
    5.0028    2.3029   -0.5690 C   0  0  0  0  0
    6.3024    2.4510   -0.2161 C   0  0  0  0  0
    6.9969    1.2827    0.3686 C   0  0  0  0  0
    7.9961    1.4387    1.0683 O   0  0  0  0  0
    6.4583    0.0499    0.0924 N   0  0  0  0  0
    5.1020   -0.1078   -0.1195 C   0  0  0  0  0
    4.5513   -1.2054   -0.0178 O   0  0  0  0  0
    7.2192   -1.1229    0.4773 C   0  0  0  0  0
    7.0093    3.7671   -0.3875 C   0  0  0  0  0
    6.4080    4.7517   -0.8380 O   0  0  0  0  0
    8.5002    3.8785   -0.0520 C   0  0  0  0  0
    9.0738    5.0015   -0.7326 O   0  0  0  0  0
    9.1556    4.8222   -2.0861 C   0  0  0  0  0
    8.9322    3.7491   -2.6371 O   0  0  0  0  0
    9.5024    6.0210   -2.8095 C   0  0  0  0  0
    9.6793    7.2992   -2.3220 C   0  0  0  0  0
    9.9745    8.1375   -3.3515 O   0  0  0  0  0
    9.9920    7.4303   -4.5368 N   0  0  0  0  0
    9.7040    6.1653   -4.2095 C   0  0  0  0  0
    9.6182    5.1236   -5.2615 C   0  0  0  0  0
    9.6005    7.9224   -0.9861 C   0  0  0  0  0
    4.2367    3.3509   -1.0640 N   0  0  0  0  0
    0.5813    0.0247   -2.8681 H   0  0  0  0  0
    0.4674    1.3648   -1.7142 H   0  0  0  0  0
    0.5606   -0.3064   -1.1273 H   0  0  0  0  0
    2.7748    1.1800   -2.6423 H   0  0  0  0  0
    2.8709   -0.4949   -2.1167 H   0  0  0  0  0
    2.6068    0.2088    0.2642 H   0  0  0  0  0
    2.4591    1.8823   -0.2008 H   0  0  0  0  0
    6.8887   -2.0006   -0.0863 H   0  0  0  0  0
    7.0684   -1.3050    1.5462 H   0  0  0  0  0
    8.2856   -0.9616    0.2902 H   0  0  0  0  0
    9.0634    2.9818   -0.3228 H   0  0  0  0  0
    8.5984    4.0612    1.0226 H   0  0  0  0  0
   10.2846    4.2868   -5.0291 H   0  0  0  0  0
    9.9043    5.5161   -6.2427 H   0  0  0  0  0
    8.5949    4.7415   -5.3367 H   0  0  0  0  0
   10.3369    7.4771   -0.3102 H   0  0  0  0  0
    8.6039    7.7831   -0.5556 H   0  0  0  0  0
    9.7969    8.9982   -1.0351 H   0  0  0  0  0
    3.7248    3.0907   -1.9022 H   0  0  0  0  0
    4.7922    4.1990   -1.2422 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4 10  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 26  1  0  0  0
  6  7  1  0  0  0
  6 13  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 12 34  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 23  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 24 39  1  0  0  0
 24 40  1  0  0  0
 24 41  1  0  0  0
 25 42  1  0  0  0
 25 43  1  0  0  0
 25 44  1  0  0  0
 26 45  1  0  0  0
 26 46  1  0  0  0
M  END

>  <Chemical Name>
SMR000066873

>  <PubChem CID>
2115012

>  <Formula>
C16H20N4O6

>  <Molecular Weight>
364.358000

>  <IUPAC Name>
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate

>  <XlogP>
1.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCN1C(=C(C(=O)N(C1=O)C)C(=O)COC(=O)C2=C(ON=C2C)C)N

>  <Isomeric SMILES>
CCCN1C(=C(C(=O)N(C1=O)C)C(=O)COC(=O)C2=C(ON=C2C)C)N

>  <InChI Std. ID>
InChI=1S/C16H20N4O6/c1-5-6-20-13(17)12(14(22)19(4)16(20)24)10(21)7-25-15(23)11-8(2)18-26-9(11)3/h5-7,17H2,1-4H3

>  <InChI Key>
AAHZIIKQJCMENQ-UHFFFAOYSA-N

