
 CHEMBL439028

 31 32  0  0  0  0  0  0  0  0999 V2000
    2.0436    5.5212   -0.4698 C   0  0  0  0  0
    2.8024    5.3062    0.6794 C   0  0  0  0  0
    3.5535    4.1390    0.8082 C   0  0  0  0  0
    3.5563    3.1957   -0.2257 C   0  0  0  0  0
    2.7963    3.4072   -1.3792 C   0  0  0  0  0
    2.0363    4.5718   -1.4965 C   0  0  0  0  0
    4.3682    1.9659   -0.0632 C   0  0  0  0  0
    4.3498    1.3789    1.0099 O   0  0  0  0  0
    5.1676    1.6595   -1.1517 N   0  0  0  0  0
    6.0825    0.5795   -1.2072 C   0  0  0  0  0
    7.2606    0.6512   -1.9755 C   0  0  0  0  0
    8.1982   -0.3953   -1.9913 C   0  0  0  0  0
    7.9453   -1.5544   -1.2528 C   0  0  0  0  0
    6.7580   -1.6602   -0.5219 C   0  0  0  0  0
    5.8415   -0.6015   -0.4954 C   0  0  0  0  0
    8.9069   -2.6813   -1.2013 C   0  0  0  0  0
    8.7259   -3.7490   -0.6482 O   0  0  0  0  0
   10.0615   -2.3988   -1.8275 O   0  0  0  0  0
    7.5905    1.8636   -2.7195 N   0  0  0  0  0
    8.7801    2.2083   -2.7564 O   0  0  0  0  0
    6.6539    2.4757   -3.2570 O   0  0  0  0  0
    1.4486    6.4270   -0.5664 H   0  0  0  0  0
    2.8042    6.0434    1.4761 H   0  0  0  0  0
    4.1413    3.9660    1.7096 H   0  0  0  0  0
    2.7676    2.6681   -2.1728 H   0  0  0  0  0
    1.4280    4.7401   -2.3859 H   0  0  0  0  0
    5.2693    2.3900   -1.8572 H   0  0  0  0  0
    9.1217   -0.3007   -2.5610 H   0  0  0  0  0
    6.5411   -2.5651    0.0477 H   0  0  0  0  0
    4.9298   -0.7306    0.0865 H   0  0  0  0  0
   10.6120   -3.1997   -1.6866 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 15  1  0  0  0
 11 12  1  0  0  0
 11 19  1  0  0  0
 12 13  2  0  0  0
 12 28  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 29  1  0  0  0
 15 30  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 31  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
M  CHG  2  19   1  21  -1
M  END

>  <Chemical Name>
CHEMBL439028

>  <PubChem CID>
44434363

>  <Formula>
C14H10N2O5

>  <Molecular Weight>
286.243000

>  <IUPAC Name>
4-benzamido-3-nitrobenzoic acid

>  <XlogP>
2.300

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C(C=C1)C(=O)NC2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]

>  <Isomeric SMILES>
C1=CC=C(C=C1)C(=O)NC2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C14H10N2O5/c17-13(9-4-2-1-3-5-9)15-11-7-6-10(14(18)19)8-12(11)16(20)21/h1-8H,(H,15,17)(H,18,19)

>  <InChI Key>
HTJMGTZCEDFKQS-UHFFFAOYSA-N

