
 CHEMBL283736

 31 32  0  0  0  0  0  0  0  0999 V2000
   -0.5254    0.5887    2.1075 C   0  0  0  0  0
   -0.0481    1.0418    0.8816 C   0  0  0  0  0
    1.1874    0.5948    0.4058 C   0  0  0  0  0
    1.9540   -0.3175    1.1450 C   0  0  0  0  0
    1.4696   -0.7580    2.3776 C   0  0  0  0  0
    0.2349   -0.3061    2.8563 C   0  0  0  0  0
    3.1761   -0.7360    0.5748 N   0  0  0  0  0
    4.0382   -1.7126    1.0425 C   0  0  0  0  0
    3.8781   -2.3723    2.0617 O   0  0  0  0  0
    5.1105   -1.8764    0.1883 N   0  0  0  0  0
    6.1871   -2.8007    0.2304 C   0  0  0  0  0
    6.4979   -3.7220    1.2452 C   0  0  0  0  0
    7.6065   -4.5664    1.0741 C   0  0  0  0  0
    8.4260   -4.5182   -0.0584 C   0  0  0  0  0
    8.1296   -3.6006   -1.0541 C   0  0  0  0  0
    7.0253   -2.7552   -0.9072 C   0  0  0  0  0
    7.9416   -5.5428    2.0917 N   0  0  0  0  0
    9.0342   -5.4011    2.6613 O   0  0  0  0  0
    7.1698   -6.5002    2.2415 O   0  0  0  0  0
    5.8209   -3.8312    2.4233 O   0  0  0  0  0
   -1.4872    0.9309    2.4806 H   0  0  0  0  0
   -0.6384    1.7394    0.2934 H   0  0  0  0  0
    1.5312    0.9624   -0.5572 H   0  0  0  0  0
    2.0269   -1.4517    2.9988 H   0  0  0  0  0
   -0.1311   -0.6598    3.8172 H   0  0  0  0  0
    3.4000   -0.3116   -0.3109 H   0  0  0  0  0
    5.0999   -1.2766   -0.6218 H   0  0  0  0  0
    9.2803   -5.1834   -0.1605 H   0  0  0  0  0
    8.7497   -3.5403   -1.9457 H   0  0  0  0  0
    6.8241   -2.0530   -1.7148 H   0  0  0  0  0
    4.9982   -3.2976    2.3929 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  3  4  2  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 24  1  0  0  0
  6 25  1  0  0  0
  7  8  1  0  0  0
  7 26  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 27  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 20  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 28  1  0  0  0
 15 16  2  0  0  0
 15 29  1  0  0  0
 16 30  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 20 31  1  0  0  0
M  CHG  2  17   1  19  -1
M  END

>  <Chemical Name>
CHEMBL283736

>  <PubChem CID>
11414633

>  <Formula>
C13H11N3O4

>  <Molecular Weight>
273.248000

>  <IUPAC Name>
1-(2-hydroxy-3-nitrophenyl)-3-phenylurea

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C13H11N3O4/c17-12-10(7-4-8-11(12)16(19)20)15-13(18)14-9-5-2-1-3-6-9/h1-8,17H,(H2,14,15,18)

>  <InChI Key>
DZLCFOMBBDNYIQ-UHFFFAOYSA-N

