
 MLS000681503

 34 35  0  0  0  0  0  0  0  0999 V2000
   -0.1208    1.2900   -2.2865 C   0  0  0  0  0
    1.2443    0.8110   -1.8780 C   0  0  0  0  0
    1.5361   -0.5414   -1.6291 C   0  0  0  0  0
    2.8186   -0.9676   -1.2602 C   0  0  0  0  0
    3.8519   -0.0305   -1.1446 C   0  0  0  0  0
    3.5800    1.3225   -1.3839 C   0  0  0  0  0
    2.2907    1.7356   -1.7487 C   0  0  0  0  0
    5.2195   -0.5276   -0.8063 C   0  0  0  0  0
    5.4187   -1.7411   -0.7794 O   0  0  0  0  0
    6.3284    0.4892   -0.5494 C   0  0  0  0  0
    7.5559   -0.1520   -0.1958 O   0  0  0  0  0
    7.6246   -0.5579    1.0969 C   0  0  0  0  0
    6.8101   -0.3017    1.9681 O   0  0  0  0  0
    8.8677   -1.3360    1.3297 C   0  0  0  0  0
    9.2139   -1.6486    2.6450 C   0  0  0  0  0
   10.3750   -2.3680    2.8582 C   0  0  0  0  0
   11.1893   -2.7859    1.8656 N   0  0  0  0  0
   10.8243   -2.4821    0.6019 C   0  0  0  0  0
    9.6847   -1.7666    0.2828 C   0  0  0  0  0
    0.5044   -1.5607   -1.7517 N   0  0  0  0  0
    0.2755   -2.2507   -0.7501 O   0  0  0  0  0
   -0.0587   -1.6697   -2.8487 O   0  0  0  0  0
   -0.3544    0.9548   -3.3018 H   0  0  0  0  0
   -0.1781    2.3838   -2.2789 H   0  0  0  0  0
   -0.8830    0.9226   -1.5919 H   0  0  0  0  0
    3.0128   -2.0239   -1.0743 H   0  0  0  0  0
    4.3515    2.0842   -1.3073 H   0  0  0  0  0
    2.1120    2.7945   -1.9354 H   0  0  0  0  0
    6.0280    1.2078    0.2211 H   0  0  0  0  0
    6.5200    1.0329   -1.4799 H   0  0  0  0  0
    8.5962   -1.3411    3.4825 H   0  0  0  0  0
   10.6923   -2.6367    3.8620 H   0  0  0  0  0
   11.4947   -2.8434   -0.1731 H   0  0  0  0  0
    9.4463   -1.5652   -0.7553 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  7  1  0  0  0
  3  4  1  0  0  0
  3 20  1  0  0  0
  4  5  2  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 27  1  0  0  0
  7 28  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 29  1  0  0  0
 10 30  1  0  0  0
 11 12  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 31  1  0  0  0
 16 17  2  0  0  0
 16 32  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 33  1  0  0  0
 19 34  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
M  CHG  2  20   1  22  -1
M  END

>  <Chemical Name>
MLS000681503

>  <PubChem CID>
761850

>  <Formula>
C15H12N2O5

>  <Molecular Weight>
300.270000

>  <IUPAC Name>
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] pyridine-4-carboxylate

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C=C(C=C1)C(=O)COC(=O)C2=CC=NC=C2)[N+](=O)[O-]

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)C(=O)COC(=O)C2=CC=NC=C2)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C15H12N2O5/c1-10-2-3-12(8-13(10)17(20)21)14(18)9-22-15(19)11-4-6-16-7-5-11/h2-8H,9H2,1H3

>  <InChI Key>
CLAPWGYQMWTPNJ-UHFFFAOYSA-N

