
 MLS000536984

 47 49  0  0  0  0  0  0  0  0999 V2000
    8.3084   -2.4125    0.9415 C   0  0  0  0  0
    7.4939   -1.4848    0.0928 C   0  0  0  0  0
    7.5921   -1.4029   -1.1250 O   0  0  0  0  0
    6.6880   -0.6948    0.9011 O   0  0  0  0  0
    6.0165    0.2998    0.1804 C   0  0  0  0  0
    6.6360    1.5170   -0.1288 C   0  0  0  0  0
    5.9560    2.5065   -0.8465 C   0  0  0  0  0
    4.6304    2.2973   -1.2230 C   0  0  0  0  0
    4.0038    1.0857   -0.9115 C   0  0  0  0  0
    4.6900    0.0701   -0.2181 C   0  0  0  0  0
    4.0159   -1.2032    0.0819 C   0  0  0  0  0
    3.4414   -1.9475   -0.8787 C   0  0  0  0  0
    2.7800   -3.2394   -0.6464 C   0  0  0  0  0
    2.7643   -3.7213    0.6164 N   0  0  0  0  0
    2.1737   -4.9153    0.8699 C   0  0  0  0  0
    1.5744   -5.6639   -0.1691 C   0  0  0  0  0
    0.9686   -6.9038    0.0894 C   0  0  0  0  0
    0.9433   -7.4190    1.3795 C   0  0  0  0  0
    1.5248   -6.7001    2.4185 C   0  0  0  0  0
    2.1435   -5.4655    2.1655 C   0  0  0  0  0
    2.7090   -4.7002    3.1643 O   0  0  0  0  0
    3.2266   -5.4084    4.2830 C   0  0  0  0  0
    1.5989   -5.1436   -1.4654 C   0  0  0  0  0
    2.2075   -3.9188   -1.7111 C   0  0  0  0  0
    4.0610    3.3399   -1.9001 O   0  0  0  0  0
    2.6407    3.3453   -1.9881 C   0  0  0  0  0
    8.0003    1.7908    0.2933 N   0  0  0  0  0
    8.7336    2.3894   -0.5057 O   0  0  0  0  0
    8.3356    1.4350    1.4316 O   0  0  0  0  0
    8.2591   -3.4231    0.5270 H   0  0  0  0  0
    7.9249   -2.4462    1.9656 H   0  0  0  0  0
    9.3427   -2.0598    0.9631 H   0  0  0  0  0
    6.4412    3.4471   -1.1000 H   0  0  0  0  0
    2.9744    0.9043   -1.2081 H   0  0  0  0  0
    4.0353   -1.5367    1.1171 H   0  0  0  0  0
    3.4642   -1.6116   -1.9124 H   0  0  0  0  0
    0.5088   -7.4731   -0.7153 H   0  0  0  0  0
    0.4645   -8.3740    1.5779 H   0  0  0  0  0
    1.4687   -7.1109    3.4212 H   0  0  0  0  0
    3.8312   -4.7100    4.8694 H   0  0  0  0  0
    3.8766   -6.2327    3.9704 H   0  0  0  0  0
    2.4191   -5.7663    4.9288 H   0  0  0  0  0
    1.1483   -5.6862   -2.2942 H   0  0  0  0  0
    2.2314   -3.5158   -2.7174 H   0  0  0  0  0
    2.3391    4.2938   -2.4424 H   0  0  0  0  0
    2.1838    3.2895   -0.9949 H   0  0  0  0  0
    2.2823    2.5381   -2.6351 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  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 27  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 25  1  0  0  0
  9 10  2  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 13 24  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 23  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 19 20  2  0  0  0
 19 39  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 22 40  1  0  0  0
 22 41  1  0  0  0
 22 42  1  0  0  0
 23 24  2  0  0  0
 23 43  1  0  0  0
 24 44  1  0  0  0
 25 26  1  0  0  0
 26 45  1  0  0  0
 26 46  1  0  0  0
 26 47  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
M  CHG  2  27   1  29  -1
M  END

>  <Chemical Name>
MLS000536984

>  <PubChem CID>
5740287

>  <Formula>
C21H18N2O6

>  <Molecular Weight>
394.383000

>  <IUPAC Name>
[4-methoxy-2-[(E)-2-(8-methoxyquinolin-2-yl)ethenyl]-6-nitrophenyl] acetate

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(=O)OC1=C(C=C(C=C1C=CC2=NC3=C(C=CC=C3OC)C=C2)OC)[N+](=O)[O-]

>  <Isomeric SMILES>
CC(=O)OC1=C(C=C(C=C1/C=C/C2=NC3=C(C=CC=C3OC)C=C2)OC)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C21H18N2O6/c1-13(24)29-21-15(11-17(27-2)12-18(21)23(25)26)8-10-16-9-7-14-5-4-6-19(28-3)20(14)22-16/h4-12H,1-3H3/b10-8+

>  <InChI Key>
DBGCMZKUJJBDQZ-CSKARUKUSA-N

