
 MLS000702659

 34 35  0  0  0  0  0  0  0  0999 V2000
    0.7399   -0.4429    0.5082 C   0  0  0  0  0
    2.1762   -0.2932    0.0831 C   0  0  0  0  0
    2.7764    0.9681   -0.0681 C   0  0  0  0  0
    4.1113    1.0502   -0.4752 C   0  0  0  0  0
    4.8458   -0.1118   -0.7282 C   0  0  0  0  0
    4.2799   -1.3847   -0.5746 C   0  0  0  0  0
    2.9423   -1.4508   -0.1596 C   0  0  0  0  0
    5.0721   -2.5134   -0.8386 N   0  0  0  0  0
    5.3326   -2.6970   -2.2883 C   0  0  0  0  0
    6.3605   -3.8224   -2.4990 C   0  0  0  0  0
    5.9499   -5.0491   -1.8725 O   0  0  0  0  0
    5.7723   -4.8446   -0.4606 C   0  0  0  0  0
    4.6921   -3.7864   -0.1889 C   0  0  0  0  0
    2.0500    2.2095    0.2065 C   0  0  0  0  0
    2.0527    2.7327    1.4388 C   0  0  0  0  0
    1.3138    3.9425    1.7059 N   0  0  0  0  0
    0.6918    4.4830    0.7827 O   0  0  0  0  0
    1.3596    4.3523    2.8721 O   0  0  0  0  0
    0.6165   -0.1213    1.5470 H   0  0  0  0  0
    0.4068   -1.4839    0.4381 H   0  0  0  0  0
    0.0843    0.1485   -0.1393 H   0  0  0  0  0
    4.5975    2.0155   -0.5981 H   0  0  0  0  0
    5.8878   -0.0207   -1.0270 H   0  0  0  0  0
    2.4598   -2.4168   -0.0412 H   0  0  0  0  0
    5.7207   -1.7810   -2.7483 H   0  0  0  0  0
    4.3940   -2.9647   -2.7911 H   0  0  0  0  0
    6.4765   -4.0214   -3.5692 H   0  0  0  0  0
    7.3424   -3.5352   -2.1043 H   0  0  0  0  0
    5.4733   -5.8020   -0.0225 H   0  0  0  0  0
    6.7328   -4.5565   -0.0167 H   0  0  0  0  0
    3.7410   -4.1493   -0.5975 H   0  0  0  0  0
    4.5897   -3.6488    0.8937 H   0  0  0  0  0
    1.5197    2.6514   -0.6322 H   0  0  0  0  0
    2.5455    2.3564    2.3212 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 14  1  0  0  0
  4  5  2  0  0  0
  4 22  1  0  0  0
  5  6  1  0  0  0
  5 23  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 24  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 25  1  0  0  0
  9 26  1  0  0  0
 10 11  1  0  0  0
 10 27  1  0  0  0
 10 28  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 29  1  0  0  0
 12 30  1  0  0  0
 13 31  1  0  0  0
 13 32  1  0  0  0
 14 15  2  0  0  0
 14 33  1  0  0  0
 15 16  1  0  0  0
 15 34  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
M  CHG  2  16   1  18  -1
M  END

>  <Chemical Name>
MLS000702659

>  <PubChem CID>
1782673

>  <Formula>
C13H16N2O3

>  <Molecular Weight>
248.282000

>  <IUPAC Name>
4-[3-methyl-4-[(Z)-2-nitroethenyl]phenyl]morpholine

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C=CC(=C1)N2CCOCC2)C=C[N+](=O)[O-]

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)N2CCOCC2)/C=C\[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C13H16N2O3/c1-11-10-13(14-6-8-18-9-7-14)3-2-12(11)4-5-15(16)17/h2-5,10H,6-9H2,1H3/b5-4-

>  <InChI Key>
CWWALEMHFPAAPJ-PLNGDYQASA-N

