
 SMR000016951

 48 51  0  0  0  0  0  0  0  0999 V2000
   -0.1528   -0.1105   -0.4325 C   0  0  0  0  0
    1.3262   -0.2247   -0.1943 C   0  0  0  0  0
    2.2108    0.8144   -0.5018 C   0  0  0  0  0
    3.5924    0.6565   -0.2386 C   0  0  0  0  0
    4.1474   -0.4969    0.3512 C   0  0  0  0  0
    3.2217   -1.5182    0.6282 C   0  0  0  0  0
    1.8463   -1.3843    0.3774 C   0  0  0  0  0
    5.5899   -0.6575    0.6072 N   0  0  0  0  0
    6.5077    0.3203    0.1812 C   0  0  0  0  0
    6.2415    1.4611   -0.2064 O   0  0  0  0  0
    7.9575   -0.0253    0.2003 C   0  0  0  0  0
    8.3215   -1.1404    0.8327 C   0  0  0  0  0
    7.3973   -1.9359    1.4241 N   0  0  0  0  0
    6.0418   -1.7403    1.3801 C   0  0  0  0  0
    5.3751   -2.5216    2.0570 O   0  0  0  0  0
    9.0441    0.7901   -0.4395 C   0  0  0  0  0
   10.2141    0.4315   -0.3324 O   0  0  0  0  0
    8.6027    1.8917   -1.1394 N   0  0  0  0  0
    9.3451    2.7372   -1.9882 C   0  0  0  0  0
   10.7063    2.5783   -2.2545 C   0  0  0  0  0
   11.3453    3.4188   -3.1689 C   0  0  0  0  0
   10.6401    4.4491   -3.7960 C   0  0  0  0  0
    9.2855    4.6194   -3.5317 C   0  0  0  0  0
    8.6415    3.7673   -2.6301 C   0  0  0  0  0
   11.2079    5.3149   -4.6942 O   0  0  0  0  0
   12.6381    5.2414   -4.6649 C   0  0  0  0  0
   13.1064    3.7966   -4.6189 C   0  0  0  0  0
   12.6736    3.1680   -3.4085 O   0  0  0  0  0
    1.7308    2.0897   -1.1440 C   0  0  0  0  0
   -0.3565    0.2369   -1.4503 H   0  0  0  0  0
   -0.5957    0.5870    0.2854 H   0  0  0  0  0
   -0.6526   -1.0782   -0.3175 H   0  0  0  0  0
    4.2027    1.5051   -0.5195 H   0  0  0  0  0
    3.5153   -2.4815    1.0314 H   0  0  0  0  0
    1.1887   -2.2139    0.6322 H   0  0  0  0  0
    9.3569   -1.4628    0.9192 H   0  0  0  0  0
    7.6898   -2.7512    1.9537 H   0  0  0  0  0
    7.6076    2.1076   -1.0610 H   0  0  0  0  0
   11.2948    1.7956   -1.7887 H   0  0  0  0  0
    8.7302    5.4116   -4.0260 H   0  0  0  0  0
    7.5798    3.9142   -2.4447 H   0  0  0  0  0
   13.0129    5.7301   -5.5697 H   0  0  0  0  0
   12.9969    5.8070   -3.7963 H   0  0  0  0  0
   14.1996    3.7508   -4.6441 H   0  0  0  0  0
   12.7208    3.2203   -5.4693 H   0  0  0  0  0
    2.5132    2.8561   -1.1545 H   0  0  0  0  0
    0.8827    2.5055   -0.5910 H   0  0  0  0  0
    1.4334    1.8982   -2.1799 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  4  5  2  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 14  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 14 15  2  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 39  1  0  0  0
 21 28  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 40  1  0  0  0
 24 41  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 42  1  0  0  0
 26 43  1  0  0  0
 27 28  1  0  0  0
 27 44  1  0  0  0
 27 45  1  0  0  0
 29 46  1  0  0  0
 29 47  1  0  0  0
 29 48  1  0  0  0
M  END

>  <Chemical Name>
SMR000016951

>  <PubChem CID>
3242073

>  <Formula>
C21H19N3O5

>  <Molecular Weight>
393.399000

>  <IUPAC Name>
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4-dimethylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C=C(C=C1)N2C(=O)C(=CNC2=O)C(=O)NC3=CC4=C(C=C3)OCCO4)C

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)N2C(=O)C(=CNC2=O)C(=O)NC3=CC4=C(C=C3)OCCO4)C

>  <InChI Std. ID>
InChI=1S/C21H19N3O5/c1-12-3-5-15(9-13(12)2)24-20(26)16(11-22-21(24)27)19(25)23-14-4-6-17-18(10-14)29-8-7-28-17/h3-6,9-11H,7-8H2,1-2H3,(H,22,27)(H,23,25)

>  <InChI Key>
AYDRQXWCJIQSOB-UHFFFAOYSA-N

