
 CHEMBL379438

 35 37  0  0  0  0  0  0  0  0999 V2000
    3.7200    4.4220   -0.9625 C   0  0  0  0  0
    4.6285    3.4476   -1.3647 C   0  0  0  0  0
    4.3034    2.0933   -1.2437 C   0  0  0  0  0
    3.0664    1.6909   -0.7256 C   0  0  0  0  0
    2.1647    2.6872   -0.3217 C   0  0  0  0  0
    2.4862    4.0423   -0.4419 C   0  0  0  0  0
    2.7178    0.3351   -0.5149 N   0  0  0  0  0
    3.4928   -0.7314   -0.4877 C   0  0  0  0  0
    4.7769   -1.1410   -0.1988 C   0  0  0  0  0
    4.4862   -2.5227   -0.6526 C   0  0  0  0  0
    5.0688   -3.5681   -0.8110 O   0  0  0  0  0
    3.0701   -2.1220   -0.7821 C   0  0  0  0  0
    2.0602   -2.7188   -1.0602 O   0  0  0  0  0
    5.9405   -0.7000    0.2293 N   0  0  0  0  0
    6.2550    0.4008    1.0620 C   0  0  0  0  0
    7.5844    0.8672    1.0857 C   0  0  0  0  0
    7.9576    1.9928    1.8171 C   0  0  0  0  0
    6.9759    2.6728    2.5483 C   0  0  0  0  0
    5.6503    2.2244    2.5568 C   0  0  0  0  0
    5.2994    1.0927    1.8139 C   0  0  0  0  0
    7.3412    3.8709    3.3128 N   0  0  0  0  0
    6.4618    4.4111    3.9980 O   0  0  0  0  0
    8.5114    4.2708    3.2273 O   0  0  0  0  0
    8.5165    0.1698    0.3579 O   0  0  0  0  0
    3.9736    5.4749   -1.0537 H   0  0  0  0  0
    5.5939    3.7364   -1.7720 H   0  0  0  0  0
    5.0331    1.3594   -1.5726 H   0  0  0  0  0
    1.2034    2.4159    0.1078 H   0  0  0  0  0
    1.7753    4.7996   -0.1219 H   0  0  0  0  0
    1.7105    0.2121   -0.6410 H   0  0  0  0  0
    6.7958   -1.2446    0.0713 H   0  0  0  0  0
    8.9877    2.3367    1.8146 H   0  0  0  0  0
    4.8773    2.7427    3.1208 H   0  0  0  0  0
    4.2649    0.7620    1.8351 H   0  0  0  0  0
    9.3811    0.6072    0.4431 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  3  4  2  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 28  1  0  0  0
  6 29  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  8 12  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 31  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 24  1  0  0  0
 17 18  2  0  0  0
 17 32  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 33  1  0  0  0
 20 34  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 24 35  1  0  0  0
M  CHG  2  21   1  23  -1
M  END

>  <Chemical Name>
CHEMBL379438

>  <PubChem CID>
9880342

>  <Formula>
C16H11N3O5

>  <Molecular Weight>
325.280000

>  <IUPAC Name>
3-anilino-4-(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC=C(C=C1)NC2=C(C(=O)C2=O)NC3=C(C=C(C=C3)[N+](=O)[O-])O

>  <Isomeric SMILES>
C1=CC=C(C=C1)NC2=C(C(=O)C2=O)NC3=C(C=C(C=C3)[N+](=O)[O-])O

>  <InChI Std. ID>
InChI=1S/C16H11N3O5/c20-12-8-10(19(23)24)6-7-11(12)18-14-13(15(21)16(14)22)17-9-4-2-1-3-5-9/h1-8,17-18,20H

>  <InChI Key>
BGXSRDRXCPKCLB-UHFFFAOYSA-N

