
 SMR000203542

 39 40  0  0  0  0  0  0  0  0999 V2000
    1.3145    2.0577    0.6005 C   0  0  0  0  0
    2.6105    1.3699    0.8786 C   0  0  0  0  0
    2.9333    0.0612    0.8459 C   0  0  0  0  0
    2.0711   -1.0709    0.4635 C   0  0  0  0  0
    2.2476   -2.3010    1.1206 C   0  0  0  0  0
    1.5139   -3.4452    0.7582 C   0  0  0  0  0
    0.5567   -3.3444   -0.2610 C   0  0  0  0  0
    0.3862   -2.1200   -0.9193 C   0  0  0  0  0
    1.1530   -1.0033   -0.5838 C   0  0  0  0  0
   -0.2950   -4.3084   -0.7276 O   0  0  0  0  0
    0.0232   -5.6814   -0.4943 C   0  0  0  0  0
   -0.9122   -6.5896   -1.2752 C   0  0  0  0  0
   -2.0416   -6.0760   -1.9396 C   0  0  0  0  0
   -2.9257   -6.9178   -2.6187 C   0  0  0  0  0
   -2.7014   -8.2904   -2.6438 C   0  0  0  0  0
   -1.5901   -8.8211   -1.9913 C   0  0  0  0  0
   -0.7029   -7.9791   -1.3108 C   0  0  0  0  0
    0.6424   -8.7157   -0.5116 Cl  0  0  0  0  0
    1.6584   -4.6413    1.4087 O   0  0  0  0  0
    2.9350   -4.9104    1.9801 C   0  0  0  0  0
    3.6831    2.2906    1.2725 N   0  0  0  0  0
    3.6106    3.4519    0.8485 O   0  0  0  0  0
    4.5865    1.8616    2.0032 O   0  0  0  0  0
    1.1067    2.8392    1.3406 H   0  0  0  0  0
    0.4647    1.3710    0.6460 H   0  0  0  0  0
    1.3279    2.5169   -0.3941 H   0  0  0  0  0
    3.9430   -0.2521    1.1161 H   0  0  0  0  0
    2.9595   -2.3496    1.9406 H   0  0  0  0  0
   -0.3453   -2.0436   -1.7214 H   0  0  0  0  0
    1.0160   -0.0942   -1.1626 H   0  0  0  0  0
   -0.1201   -5.9155    0.5656 H   0  0  0  0  0
    1.0531   -5.8714   -0.8194 H   0  0  0  0  0
   -2.2503   -5.0077   -1.9285 H   0  0  0  0  0
   -3.7933   -6.4975   -3.1219 H   0  0  0  0  0
   -3.3929   -8.9463   -3.1661 H   0  0  0  0  0
   -1.4231   -9.8951   -2.0105 H   0  0  0  0  0
    3.0506   -4.3832    2.9321 H   0  0  0  0  0
    3.7494   -4.6630    1.2903 H   0  0  0  0  0
    2.9882   -5.9840    2.1855 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2 21  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  6  7  2  0  0  0
  6 19  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 29  1  0  0  0
  9 30  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 31  1  0  0  0
 11 32  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 14 15  2  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 16 17  2  0  0  0
 16 36  1  0  0  0
 17 18  1  0  0  0
 19 20  1  0  0  0
 20 37  1  0  0  0
 20 38  1  0  0  0
 20 39  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
M  CHG  2  21   1  23  -1
M  END

>  <Chemical Name>
SMR000203542

>  <PubChem CID>
12005127

>  <Formula>
C17H16ClNO4

>  <Molecular Weight>
333.768000

>  <IUPAC Name>
1-[(2-chlorophenyl)methoxy]-2-methoxy-4-[(Z)-2-nitroprop-1-enyl]benzene

>  <XlogP>
4.600

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(=CC1=CC(=C(C=C1)OCC2=CC=CC=C2Cl)OC)[N+](=O)[O-]

>  <Isomeric SMILES>
C/C(=C/C1=CC(=C(C=C1)OCC2=CC=CC=C2Cl)OC)/[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C17H16ClNO4/c1-12(19(20)21)9-13-7-8-16(17(10-13)22-2)23-11-14-5-3-4-6-15(14)18/h3-10H,11H2,1-2H3/b12-9-

>  <InChI Key>
FYIWPEZHWMFQFF-XFXZXTDPSA-N

