
 MLS001035334

 46 48  0  0  0  0  0  0  0  0999 V2000
    9.6006    7.4041    3.0734 C   0  0  0  0  0
    9.1653    6.0268    2.6573 C   0  0  0  0  0
    9.0870    4.9484    3.5550 C   0  0  0  0  0
    8.6497    3.6793    3.1537 C   0  0  0  0  0
    8.3011    3.4594    1.8161 C   0  0  0  0  0
    8.3789    4.5185    0.9045 C   0  0  0  0  0
    8.8065    5.7870    1.3230 C   0  0  0  0  0
    7.8350    2.0955    1.4296 C   0  0  0  0  0
    7.4412    1.3319    2.3110 O   0  0  0  0  0
    7.8605    1.6734   -0.0293 C   0  0  0  0  0
    9.2087    1.5324   -0.4849 O   0  0  0  0  0
    9.5257    2.1741   -1.6425 C   0  0  0  0  0
    8.7683    2.9116   -2.2607 O   0  0  0  0  0
   10.9501    1.8276   -2.0539 C   0  0  0  0  0
   11.3508    2.7159   -3.1255 N   0  0  0  0  0
   11.1359    2.4553   -4.4479 C   0  0  0  0  0
   10.6191    1.4520   -4.9140 O   0  0  0  0  0
   11.7432    3.5757   -5.2560 C   0  0  0  0  0
   13.0926    3.0915   -5.7964 C   0  0  0  0  0
   14.1820    4.1127   -5.7889 C   0  0  0  0  0
   14.0974    5.2919   -5.1642 C   0  0  0  0  0
   12.9025    5.7486   -4.3906 C   0  0  0  0  0
   11.8000    4.7099   -4.2289 C   0  0  0  0  0
   11.8192    3.9803   -2.9079 C   0  0  0  0  0
   12.0677    4.4733   -1.8184 O   0  0  0  0  0
    9.4609    5.1148    4.9520 N   0  0  0  0  0
    8.5952    4.8547    5.7989 O   0  0  0  0  0
   10.6161    5.4846    5.1908 O   0  0  0  0  0
    8.9849    7.7646    3.9041 H   0  0  0  0  0
    9.4905    8.1222    2.2537 H   0  0  0  0  0
   10.6541    7.4033    3.3686 H   0  0  0  0  0
    8.5857    2.8668    3.8772 H   0  0  0  0  0
    8.0952    4.3994   -0.1383 H   0  0  0  0  0
    8.8499    6.5923    0.5896 H   0  0  0  0  0
    7.2406    2.3521   -0.6232 H   0  0  0  0  0
    7.3956    0.6833   -0.0976 H   0  0  0  0  0
   10.9776    0.7900   -2.3993 H   0  0  0  0  0
   11.6167    1.9734   -1.1987 H   0  0  0  0  0
   11.0702    3.8502   -6.0762 H   0  0  0  0  0
   13.4551    2.2132   -5.2468 H   0  0  0  0  0
   12.9437    2.7517   -6.8296 H   0  0  0  0  0
   15.0952    3.8609   -6.3250 H   0  0  0  0  0
   14.9398    5.9798   -5.2152 H   0  0  0  0  0
   12.4902    6.6152   -4.9229 H   0  0  0  0  0
   13.2382    6.1182   -3.4147 H   0  0  0  0  0
   10.8340    5.2373   -4.2316 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4  5  2  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  7 34  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 15 24  1  0  0  0
 15 16  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 23  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 19 41  1  0  0  0
 20 21  2  0  0  0
 20 42  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 22 45  1  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 24 25  2  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
M  CHG  2  26   1  28  -1
M  END

>  <Chemical Name>
MLS001035334

>  <PubChem CID>
2899190

>  <Formula>
C19H18N2O7

>  <Molecular Weight>
386.360000

>  <IUPAC Name>
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(C=C(C=C1)C(=O)COC(=O)CN2C(=O)C3CC=CCC3C2=O)[N+](=O)[O-]

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)C(=O)COC(=O)CN2C(=O)C3CC=CCC3C2=O)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C19H18N2O7/c1-11-6-7-12(8-15(11)21(26)27)16(22)10-28-17(23)9-20-18(24)13-4-2-3-5-14(13)19(20)25/h2-3,6-8,13-14H,4-5,9-10H2,1H3

>  <InChI Key>
CXQJULGCQBTONZ-UHFFFAOYSA-N

