
 CID 49797317

 40 39  0  0  0  0  0  0  0  0999 V2000
    1.0000    0.0000    0.0000 C   0  0  0  0  0
    2.8532    0.6545    0.3004 C   0  0  0  0  0
    3.4761    1.8810    0.2600 C   0  0  0  0  0
    4.7965    1.5626    0.6256 C   0  0  0  0  0
    4.9707    0.2612    0.8796 N   0  0  0  0  0
    3.7268   -0.3202    0.6820 O   0  0  0  0  0
    5.8183    2.4435    0.7228 O   0  0  0  0  0
    7.0493    1.8486    1.1356 C   0  0  0  0  0
    8.1094    2.8626    1.1285 C   0  0  0  0  0
    9.0393    3.6266    1.0809 C   0  0  0  0  0
   10.2214    4.4910    0.9613 C   0  0  0  0  0
   11.2780    3.8397    0.1692 N   0  0  0  0  0
   10.8799    3.6781   -1.2319 C   0  0  0  0  0
   12.5172    4.6126    0.2473 C   0  0  0  0  0
    1.0000    0.0000    0.0000 C   0  0  0  0  0
    0.3912    1.6759   -0.1443 C   0  0  0  0  0
   -0.8992    2.0491    0.4544 C   0  0  0  0  0
   -1.6612    1.3171    1.0532 O   0  0  0  0  0
   -1.1578    3.3422    0.2218 O   0  0  0  0  0
    1.8051   -0.5538   -1.7007 C   0  0  0  0  0
    1.9239   -1.6984   -2.0891 O   0  0  0  0  0
    2.0384    0.5638   -2.4237 O   0  0  0  0  0
    0.5278    0.1968    1.4817 H   0  0  0  0  0
    1.4511   -1.4821    0.2532 H   0  0  0  0  0
   -0.0278   -0.0119   -1.1863 H   0  0  0  0  0
    3.0685    2.8470    0.0123 H   0  0  0  0  0
    7.3391    1.0493    0.4412 H   0  0  0  0  0
    6.9499    1.4383    2.1481 H   0  0  0  0  0
   10.5932    4.6859    1.9756 H   0  0  0  0  0
    9.9434    5.4609    0.5302 H   0  0  0  0  0
   10.0098    3.0198   -1.3281 H   0  0  0  0  0
   11.6824    3.1998   -1.8050 H   0  0  0  0  0
   10.6425    4.6365   -1.7076 H   0  0  0  0  0
   12.8577    4.6944    1.2854 H   0  0  0  0  0
   12.4012    5.6233   -0.1603 H   0  0  0  0  0
   13.3194    4.1084   -0.3036 H   0  0  0  0  0
   -0.1753   -0.9345    0.3503 H   0  0  0  0  0
    0.8657    2.3411   -0.8637 H   0  0  0  0  0
   -2.0308    3.4953    0.6408 H   0  0  0  0  0
    2.4097    0.2286   -3.2674 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4  5  2  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 27  1  0  0  0
  8 28  1  0  0  0
  9 10  3  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 29  1  0  0  0
 11 30  1  0  0  0
 12 14  1  0  0  0
 12 13  1  0  0  0
 13 31  1  0  0  0
 13 32  1  0  0  0
 13 33  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 39  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 40  1  0  0  0
M  END

>  <Chemical Name>
CID 49797317

>  <PubChem CID>
49797317

>  <Formula>
C14H18N2O6

>  <Molecular Weight>
310.306000

>  <IUPAC Name>
(E)-but-2-enedioic acid;N,N-dimethyl-4-[(5-methyl-1,2-oxazol-3-yl)oxy]but-2-yn-1-amine

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=CC(=NO1)OCC#CCN(C)C.C(=CC(=O)O)C(=O)O

>  <Isomeric SMILES>
CC1=CC(=NO1)OCC#CCN(C)C.C(=C/C(=O)O)\C(=O)O

>  <InChI Std. ID>
InChI=1S/C10H14N2O2.C4H4O4/c1-9-8-10(11-14-9)13-7-5-4-6-12(2)3;5-3(6)1-2-4(7)8/h8H,6-7H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+

>  <InChI Key>
AJENPBREDFYWBC-WLHGVMLRSA-N

