
 CHEMBL249034

 43 45  0  0  0  0  0  0  0  0999 V2000
   -1.2876    2.9321    1.6672 C   0  0  0  0  0
   -1.2651    1.4960    1.0928 C   0  0  0  0  0
   -0.7871    1.4931   -0.3118 N   0  0  0  0  0
    0.5014    2.2003   -0.4679 C   0  0  0  0  0
    0.5047    3.5963    0.2000 C   0  0  0  0  0
    0.0253    3.5996    1.5946 N   0  0  0  0  0
   -1.7904    1.6019   -1.2764 C   0  0  0  0  0
   -2.7327    0.5544   -1.3964 C   0  0  0  0  0
   -3.8219    0.5825   -2.2860 C   0  0  0  0  0
   -3.9139    1.7221   -3.1086 C   0  0  0  0  0
   -2.9706    2.7591   -3.0543 C   0  0  0  0  0
   -1.9130    2.6849   -2.1480 C   0  0  0  0  0
   -5.0124    1.8654   -4.0611 N   0  0  0  0  0
   -4.7493    2.3608   -5.1657 O   0  0  0  0  0
   -6.1443    1.5209   -3.6868 O   0  0  0  0  0
   -4.6754   -0.5113   -2.4544 N   0  0  0  0  0
   -4.5906   -1.7058   -1.6277 C   0  0  0  0  0
   -5.6860   -2.6764   -2.0131 C   0  0  0  0  0
   -6.5411   -3.2041   -1.0344 C   0  0  0  0  0
   -7.5488   -4.1075   -1.3847 C   0  0  0  0  0
   -7.7043   -4.4906   -2.7148 C   0  0  0  0  0
   -6.8588   -3.9847   -3.6985 C   0  0  0  0  0
   -5.8486   -3.0853   -3.3476 C   0  0  0  0  0
   -8.9506   -5.5978   -3.1436 Cl  0  0  0  0  0
   -2.0325    3.5356    1.1332 H   0  0  0  0  0
   -1.5991    2.8913    2.7163 H   0  0  0  0  0
   -2.2589    1.0463    1.1985 H   0  0  0  0  0
   -0.5814    0.8790    1.6900 H   0  0  0  0  0
    1.2729    1.5854    0.0141 H   0  0  0  0  0
    0.7925    2.2747   -1.5228 H   0  0  0  0  0
    1.5271    3.9896    0.1844 H   0  0  0  0  0
   -0.1068    4.2953   -0.3809 H   0  0  0  0  0
   -0.0695    4.5628    1.9136 H   0  0  0  0  0
   -2.5757   -0.3153   -0.7631 H   0  0  0  0  0
   -3.0516    3.6246   -3.7095 H   0  0  0  0  0
   -1.2054    3.5064   -2.1306 H   0  0  0  0  0
   -5.6378   -0.2404   -2.6795 H   0  0  0  0  0
   -4.6888   -1.4370   -0.5691 H   0  0  0  0  0
   -3.6249   -2.2071   -1.7689 H   0  0  0  0  0
   -6.4334   -2.9141    0.0086 H   0  0  0  0  0
   -8.2067   -4.5048   -0.6172 H   0  0  0  0  0
   -6.9789   -4.2818   -4.7366 H   0  0  0  0  0
   -5.1916   -2.6929   -4.1221 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6 33  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 10  2  0  0  0
  9 16  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 35  1  0  0  0
 12 36  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 17 39  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 20 21  2  0  0  0
 20 41  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 42  1  0  0  0
 23 43  1  0  0  0
M  CHG  2  13   1  15  -1
M  END

>  <Chemical Name>
CHEMBL249034

>  <PubChem CID>
2870667

>  <Formula>
C17H19ClN4O2

>  <Molecular Weight>
346.815000

>  <IUPAC Name>
N-[(4-chlorophenyl)methyl]-2-nitro-5-piperazin-1-ylaniline

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCN1)C2=CC(=C(C=C2)[N+](=O)[O-])NCC3=CC=C(C=C3)Cl

>  <Isomeric SMILES>
C1CN(CCN1)C2=CC(=C(C=C2)[N+](=O)[O-])NCC3=CC=C(C=C3)Cl

>  <InChI Std. ID>
InChI=1S/C17H19ClN4O2/c18-14-3-1-13(2-4-14)12-20-16-11-15(5-6-17(16)22(23)24)21-9-7-19-8-10-21/h1-6,11,19-20H,7-10,12H2

>  <InChI Key>
AARDSTBEQZRSQU-UHFFFAOYSA-N

