
 CHEMBL1669639

 43 44  0  0  0  0  0  0  0  0999 V2000
    2.8077    1.4781    4.0187 C   0  0  0  0  0
    4.2592    1.2342    3.6257 C   0  0  0  0  0
    4.4149    0.8016    2.1676 C   0  0  0  0  0
    4.0536    1.8664    1.2364 N   0  0  0  0  0
    4.8761    2.9528    0.9286 C   0  0  0  0  0
    4.3878    4.1005    0.2587 C   0  0  0  0  0
    5.2358    5.1333   -0.1863 C   0  0  0  0  0
    6.6164    5.0451    0.0140 C   0  0  0  0  0
    7.1221    3.9293    0.6867 C   0  0  0  0  0
    6.2667    2.8986    1.1139 C   0  0  0  0  0
    7.4795    6.1648   -0.4876 C   0  0  0  0  0
    6.9376    7.2379   -0.7254 O   0  0  0  0  0
    8.8198    5.8683   -0.6637 N   0  0  0  0  0
    9.8458    6.7384   -1.0988 C   0  0  0  0  0
    9.6637    8.0906   -1.3955 C   0  0  0  0  0
   10.7316    8.8738   -1.8542 C   0  0  0  0  0
   12.0019    8.3125   -1.9786 C   0  0  0  0  0
   12.1991    6.9685   -1.6666 C   0  0  0  0  0
   11.1266    6.1862   -1.2346 C   0  0  0  0  0
   10.4292   10.1841   -2.1132 O   0  0  0  0  0
   11.2387   10.8209   -3.0958 C   0  0  0  0  0
    2.9532    4.2656    0.0142 N   0  0  0  0  0
    2.1650    3.8096    0.8574 O   0  0  0  0  0
    2.6108    4.8652   -1.0170 O   0  0  0  0  0
    2.7376    1.6907    5.0900 H   0  0  0  0  0
    2.1903    0.5988    3.8077 H   0  0  0  0  0
    2.3852    2.3324    3.4818 H   0  0  0  0  0
    4.6597    0.4407    4.2677 H   0  0  0  0  0
    4.8462    2.1369    3.8284 H   0  0  0  0  0
    3.7535   -0.0513    1.9733 H   0  0  0  0  0
    5.4280    0.4306    1.9833 H   0  0  0  0  0
    3.0658    2.1304    1.3244 H   0  0  0  0  0
    4.8215    6.0047   -0.6947 H   0  0  0  0  0
    8.1798    3.8264    0.9107 H   0  0  0  0  0
    6.7309    2.0425    1.5957 H   0  0  0  0  0
    9.1101    4.9114   -0.5319 H   0  0  0  0  0
    8.6943    8.5689   -1.2946 H   0  0  0  0  0
   12.8562    8.9010   -2.2957 H   0  0  0  0  0
   13.1900    6.5308   -1.7565 H   0  0  0  0  0
   11.3116    5.1410   -1.0016 H   0  0  0  0  0
   10.7881   11.7924   -3.3207 H   0  0  0  0  0
   11.2651   10.2404   -4.0245 H   0  0  0  0  0
   12.2494   11.0067   -2.7192 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 34  1  0  0  0
 10 35  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 18 19  2  0  0  0
 18 39  1  0  0  0
 19 40  1  0  0  0
 20 21  1  0  0  0
 21 41  1  0  0  0
 21 42  1  0  0  0
 21 43  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
M  CHG  2  22   1  24  -1
M  END

>  <Chemical Name>
CHEMBL1669639

>  <PubChem CID>
25175300

>  <Formula>
C17H19N3O4

>  <Molecular Weight>
329.356000

>  <IUPAC Name>
N-(3-methoxyphenyl)-3-nitro-4-(propylamino)benzamide

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCNC1=C(C=C(C=C1)C(=O)NC2=CC(=CC=C2)OC)[N+](=O)[O-]

>  <Isomeric SMILES>
CCCNC1=C(C=C(C=C1)C(=O)NC2=CC(=CC=C2)OC)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C17H19N3O4/c1-3-9-18-15-8-7-12(10-16(15)20(22)23)17(21)19-13-5-4-6-14(11-13)24-2/h4-8,10-11,18H,3,9H2,1-2H3,(H,19,21)

>  <InChI Key>
BBLFMTCZYCXMQX-UHFFFAOYSA-N

