
 CHEMBL3965697

 45 47  0  0  0  0  0  0  0  0999 V2000
   -1.3599   -0.7558    1.2583 C   0  0  0  0  0
   -0.1845   -1.4914    1.1616 C   0  0  0  0  0
    1.0013   -0.8273    0.8562 C   0  0  0  0  0
    1.0480    0.5103    0.6249 N   0  0  0  0  0
   -0.1056    1.2175    0.7243 C   0  0  0  0  0
   -1.3242    0.6161    1.0370 C   0  0  0  0  0
   -0.0584    2.7012    0.4043 C   0  0  0  0  0
   -0.5338    2.9431   -0.9587 N   0  0  0  0  0
   -1.0510    4.1848   -1.3116 C   0  0  0  0  0
   -1.9301    4.2632   -2.4027 C   0  0  0  0  0
   -2.4591    5.4862   -2.8273 C   0  0  0  0  0
   -2.0807    6.6610   -2.1728 C   0  0  0  0  0
   -1.1686    6.6154   -1.1141 C   0  0  0  0  0
   -0.6532    5.3808   -0.6994 C   0  0  0  0  0
   -2.6378    7.9476   -2.6058 N   0  0  0  0  0
   -2.2669    8.9667   -2.0055 O   0  0  0  0  0
   -3.4517    7.9382   -3.5399 O   0  0  0  0  0
    2.2876   -1.6098    0.6702 C   0  0  0  0  0
    2.3171   -2.1798   -0.6749 N   0  0  0  0  0
    3.4236   -2.8935   -1.1294 C   0  0  0  0  0
    4.4270   -3.3961   -0.2919 C   0  0  0  0  0
    5.4641   -4.1916   -0.7964 C   0  0  0  0  0
    5.4842   -4.5207   -2.1550 C   0  0  0  0  0
    4.4799   -4.0564   -3.0069 C   0  0  0  0  0
    3.4579   -3.2563   -2.4863 C   0  0  0  0  0
    6.5529   -5.3760   -2.6843 N   0  0  0  0  0
    6.4911   -5.7052   -3.8776 O   0  0  0  0  0
    7.4539   -5.7205   -1.9061 O   0  0  0  0  0
   -2.2997   -1.2513    1.4875 H   0  0  0  0  0
   -0.1960   -2.5680    1.3009 H   0  0  0  0  0
   -2.2359    1.2034    1.0903 H   0  0  0  0  0
    0.9725    3.0617    0.5047 H   0  0  0  0  0
   -0.6722    3.2288    1.1451 H   0  0  0  0  0
   -1.0276    2.1509   -1.3605 H   0  0  0  0  0
   -2.2210    3.3581   -2.9319 H   0  0  0  0  0
   -3.1531    5.4995   -3.6653 H   0  0  0  0  0
   -0.8419    7.5215   -0.6081 H   0  0  0  0  0
    0.0790    5.3755    0.1045 H   0  0  0  0  0
    2.3372   -2.3963    1.4327 H   0  0  0  0  0
    3.1388   -0.9341    0.8204 H   0  0  0  0  0
    1.9850   -1.5061   -1.3651 H   0  0  0  0  0
    4.4295   -3.1782    0.7725 H   0  0  0  0  0
    6.2323   -4.5523   -0.1153 H   0  0  0  0  0
    4.4655   -4.3130   -4.0637 H   0  0  0  0  0
    2.6651   -2.9231   -3.1538 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  2  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 11 12  2  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 37  1  0  0  0
 14 38  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 18 40  1  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 42  1  0  0  0
 22 23  2  0  0  0
 22 43  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 44  1  0  0  0
 25 45  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
M  CHG  4  15   1  17  -1  26   1  28  -1
M  END

>  <Chemical Name>
CHEMBL3965697

>  <PubChem CID>
21130257

>  <Formula>
C19H17N5O4

>  <Molecular Weight>
379.376000

>  <IUPAC Name>
4-nitro-N-[[6-[(4-nitroanilino)methyl]pyridin-2-yl]methyl]aniline

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC(=NC(=C1)CNC2=CC=C(C=C2)[N+](=O)[O-])CNC3=CC=C(C=C3)[N+](=O)[O-]

>  <Isomeric SMILES>
C1=CC(=NC(=C1)CNC2=CC=C(C=C2)[N+](=O)[O-])CNC3=CC=C(C=C3)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C19H17N5O4/c25-23(26)18-8-4-14(5-9-18)20-12-16-2-1-3-17(22-16)13-21-15-6-10-19(11-7-15)24(27)28/h1-11,20-21H,12-13H2

>  <InChI Key>
CWCCJSLANPUWNF-UHFFFAOYSA-N

