
 SMR000178156

 36 39  0  0  0  0  0  0  0  0999 V2000
    6.4576   -2.5706    0.2170 C   0  0  0  0  0
    5.5608   -1.3951   -0.0309 C   0  0  0  0  0
    6.1013   -0.1082   -0.1721 C   0  0  0  0  0
    5.2684    0.9960   -0.3822 C   0  0  0  0  0
    3.9256    0.8250   -0.4338 N   0  0  0  0  0
    3.4132   -0.4137   -0.2683 C   0  0  0  0  0
    4.1802   -1.5431   -0.0661 C   0  0  0  0  0
    5.7940    2.3287   -0.5478 N   0  0  0  0  0
    4.9681    3.4000   -0.1764 C   0  0  0  0  0
    3.9182    3.3366    0.4617 O   0  0  0  0  0
    5.4487    4.7720   -0.4786 C   0  0  0  0  0
    6.7537    4.9809   -0.9365 C   0  0  0  0  0
    7.2391    6.3062   -1.1276 C   0  0  0  0  0
    6.3419    7.3726   -0.8557 C   0  0  0  0  0
    5.0269    7.1607   -0.4296 C   0  0  0  0  0
    4.5883    5.8572   -0.2362 C   0  0  0  0  0
    6.7615    8.7570   -1.0063 N   0  0  0  0  0
    6.1268    9.4504   -1.8118 O   0  0  0  0  0
    7.7028    9.1451   -0.3023 O   0  0  0  0  0
    8.5721    6.4680   -1.5826 C   0  0  0  0  0
    9.3938    5.3724   -1.8355 C   0  0  0  0  0
    8.9011    4.0881   -1.6533 C   0  0  0  0  0
    7.5850    3.8910   -1.2086 C   0  0  0  0  0
    7.0743    2.5037   -1.0839 C   0  0  0  0  0
    7.8082    1.6152   -1.5151 O   0  0  0  0  0
    7.3813   -2.4813   -0.3644 H   0  0  0  0  0
    5.9735   -3.5054   -0.0850 H   0  0  0  0  0
    6.7098   -2.6331    1.2799 H   0  0  0  0  0
    7.1770    0.0034   -0.0820 H   0  0  0  0  0
    2.3286   -0.4700   -0.3017 H   0  0  0  0  0
    3.7064   -2.5097    0.0632 H   0  0  0  0  0
    4.3548    7.9942   -0.2347 H   0  0  0  0  0
    3.5715    5.6845    0.1181 H   0  0  0  0  0
    8.9975    7.4578   -1.7472 H   0  0  0  0  0
   10.4142    5.5220   -2.1823 H   0  0  0  0  0
    9.5459    3.2374   -1.8699 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 30  1  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 24  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 23  1  0  0  0
 13 14  2  0  0  0
 13 20  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 32  1  0  0  0
 16 33  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 20 21  2  0  0  0
 20 34  1  0  0  0
 21 22  1  0  0  0
 21 35  1  0  0  0
 22 23  2  0  0  0
 22 36  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
M  CHG  2  17   1  19  -1
M  END

>  <Chemical Name>
SMR000178156

>  <PubChem CID>
704848

>  <Formula>
C18H11N3O4

>  <Molecular Weight>
333.303000

>  <IUPAC Name>
2-(4-methylpyridin-2-yl)-6-nitrobenzo[de]isoquinoline-1,3-dione

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC(=NC=C1)N2C(=O)C3=C4C(=C(C=C3)[N+](=O)[O-])C=CC=C4C2=O

>  <Isomeric SMILES>
CC1=CC(=NC=C1)N2C(=O)C3=C4C(=C(C=C3)[N+](=O)[O-])C=CC=C4C2=O

>  <InChI Std. ID>
InChI=1S/C18H11N3O4/c1-10-7-8-19-15(9-10)20-17(22)12-4-2-3-11-14(21(24)25)6-5-13(16(11)12)18(20)23/h2-9H,1H3

>  <InChI Key>
ABGNBUFUIFDYCP-UHFFFAOYSA-N

