
 CHEMBL238375

 31 31  0  0  0  0  0  0  0  0999 V2000
    5.7932   -0.5864    3.0383 C   0  0  0  0  0
    5.0421    0.5256    2.3203 C   0  0  0  0  0
    5.1692    0.3832    0.8024 C   0  0  0  0  0
    4.4612    1.4677    0.0911 N   0  0  0  0  0
    3.0125    1.2947   -0.0178 C   0  0  0  0  0
    5.0846    2.7065   -0.0615 C   0  0  0  0  0
    4.5154    3.9869    0.1147 C   0  0  0  0  0
    5.2233    5.1933   -0.0739 C   0  0  0  0  0
    6.5580    5.1518   -0.4652 C   0  0  0  0  0
    7.1588    3.9155   -0.6821 C   0  0  0  0  0
    6.4323    2.7292   -0.4862 C   0  0  0  0  0
    7.3661    6.3786   -0.6602 C   0  0  0  0  0
    8.4811    6.4277   -1.1441 O   0  0  0  0  0
    6.7469    7.4778   -0.2001 O   0  0  0  0  0
    3.1590    4.1640    0.5792 N   0  0  0  0  0
    2.9586    4.0785    1.7971 O   0  0  0  0  0
    2.3085    4.4553   -0.2756 O   0  0  0  0  0
    5.6733   -0.4900    4.1217 H   0  0  0  0  0
    6.8634   -0.5463    2.8104 H   0  0  0  0  0
    5.4169   -1.5707    2.7410 H   0  0  0  0  0
    5.4351    1.4952    2.6471 H   0  0  0  0  0
    3.9870    0.4928    2.6154 H   0  0  0  0  0
    4.7454   -0.5812    0.4934 H   0  0  0  0  0
    6.2262    0.3243    0.5253 H   0  0  0  0  0
    2.7653    0.2420   -0.1964 H   0  0  0  0  0
    2.6081    1.8505   -0.8693 H   0  0  0  0  0
    2.5027    1.5903    0.9039 H   0  0  0  0  0
    4.7285    6.1483    0.0935 H   0  0  0  0  0
    8.1955    3.8569   -1.0102 H   0  0  0  0  0
    6.9495    1.8004   -0.7193 H   0  0  0  0  0
    7.3943    8.1992   -0.3527 H   0  0  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  2 22  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  3 24  1  0  0  0
  4  6  1  0  0  0
  4  5  1  0  0  0
  5 25  1  0  0  0
  5 26  1  0  0  0
  5 27  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 15  1  0  0  0
  8  9  2  0  0  0
  8 28  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 29  1  0  0  0
 11 30  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 31  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
M  CHG  2  15   1  17  -1
M  END

>  <Chemical Name>
CHEMBL238375

>  <PubChem CID>
43271417

>  <Formula>
C11H14N2O4

>  <Molecular Weight>
238.243000

>  <IUPAC Name>
4-[methyl(propyl)amino]-3-nitrobenzoic acid

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCN(C)C1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]

>  <Isomeric SMILES>
CCCN(C)C1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C11H14N2O4/c1-3-6-12(2)9-5-4-8(11(14)15)7-10(9)13(16)17/h4-5,7H,3,6H2,1-2H3,(H,14,15)

>  <InChI Key>
BTUXDHDGZYFYKO-UHFFFAOYSA-N

