
 ppm-18

 32 34  0  0  0  0  0  0  0  0999 V2000
   -1.1282   -1.2828   -0.1459 C   0  0  0  0  0
   -0.6671   -2.5606   -0.4597 C   0  0  0  0  0
    0.7012   -2.8362   -0.4286 C   0  0  0  0  0
    1.6167   -1.8302   -0.0917 C   0  0  0  0  0
    1.1449   -0.5536    0.2459 C   0  0  0  0  0
   -0.2252   -0.2822    0.2115 C   0  0  0  0  0
    3.0709   -2.1690   -0.0910 C   0  0  0  0  0
    3.4165   -3.3247    0.1231 O   0  0  0  0  0
    3.9234   -1.1224   -0.3769 N   0  0  0  0  0
    5.3049   -1.1197   -0.4406 C   0  0  0  0  0
    6.1088   -2.1621   -0.2053 C   0  0  0  0  0
    7.5792   -2.0648   -0.3036 C   0  0  0  0  0
    8.2842   -3.0401   -0.0826 O   0  0  0  0  0
    8.1665   -0.7643   -0.6742 C   0  0  0  0  0
    9.5570   -0.6351   -0.7829 C   0  0  0  0  0
   10.1192    0.5951   -1.1297 C   0  0  0  0  0
    9.2976    1.6967   -1.3674 C   0  0  0  0  0
    7.9120    1.5696   -1.2609 C   0  0  0  0  0
    7.3471    0.3349   -0.9146 C   0  0  0  0  0
    5.8843    0.2099   -0.8079 C   0  0  0  0  0
    5.1405    1.1673   -1.0107 O   0  0  0  0  0
   -2.1942   -1.0692   -0.1707 H   0  0  0  0  0
   -1.3722   -3.3438   -0.7273 H   0  0  0  0  0
    1.0529   -3.8369   -0.6729 H   0  0  0  0  0
    1.8197    0.2371    0.5615 H   0  0  0  0  0
   -0.5898    0.7090    0.4711 H   0  0  0  0  0
    3.5148   -0.2247   -0.6320 H   0  0  0  0  0
    5.7415   -3.1441    0.0675 H   0  0  0  0  0
   10.2052   -1.4904   -0.5982 H   0  0  0  0  0
   11.1995    0.6936   -1.2140 H   0  0  0  0  0
    9.7363    2.6553   -1.6364 H   0  0  0  0  0
    7.2771    2.4340   -1.4485 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  3  4  2  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 25  1  0  0  0
  6 26  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 27  1  0  0  0
 10 11  2  0  0  0
 10 20  1  0  0  0
 11 12  1  0  0  0
 11 28  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 29  1  0  0  0
 16 17  2  0  0  0
 16 30  1  0  0  0
 17 18  1  0  0  0
 17 31  1  0  0  0
 18 19  2  0  0  0
 18 32  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
M  END

>  <Chemical Name>
ppm-18

>  <PubChem CID>
4882

>  <Formula>
C17H11NO3

>  <Molecular Weight>
277.279000

>  <IUPAC Name>
N-(1,4-dioxonaphthalen-2-yl)benzamide

>  <XlogP>
2.900

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C(C=C1)C(=O)NC2=CC(=O)C3=CC=CC=C3C2=O

>  <Isomeric SMILES>
C1=CC=C(C=C1)C(=O)NC2=CC(=O)C3=CC=CC=C3C2=O

>  <InChI Std. ID>
InChI=1S/C17H11NO3/c19-15-10-14(16(20)13-9-5-4-8-12(13)15)18-17(21)11-6-2-1-3-7-11/h1-10H,(H,18,21)

>  <InChI Key>
BIVQBWSIGJFXLF-UHFFFAOYSA-N

