
 CHEMBL1669644

 44 46  0  0  0  0  0  0  0  0999 V2000
    2.3619    0.4095    0.9651 C   0  0  0  0  0
    2.9867   -0.2582    2.0564 O   0  0  0  0  0
    4.2484   -0.7342    1.8187 C   0  0  0  0  0
    4.6415   -1.7903    2.6411 C   0  0  0  0  0
    5.8955   -2.3746    2.4831 C   0  0  0  0  0
    6.7705   -1.8876    1.5119 C   0  0  0  0  0
    6.4080   -0.7978    0.7082 C   0  0  0  0  0
    5.1390   -0.2287    0.8656 C   0  0  0  0  0
    7.3696   -0.3357   -0.2153 N   0  0  0  0  0
    7.3243    0.8397   -0.9384 C   0  0  0  0  0
    6.4626    1.7046   -0.9212 O   0  0  0  0  0
    8.5262    1.0801   -1.7654 C   0  0  0  0  0
    9.2573    2.2431   -1.5671 C   0  0  0  0  0
   10.4325    2.4530   -2.3166 C   0  0  0  0  0
   10.9201    1.5491   -3.2893 C   0  0  0  0  0
   10.0917    0.4147   -3.4791 C   0  0  0  0  0
    8.9278    0.1679   -2.7323 C   0  0  0  0  0
   12.0768    1.6698   -4.0360 N   0  0  0  0  0
   12.5958    0.5910   -4.8916 C   0  0  0  0  0
   14.0516    0.9651   -5.1450 C   0  0  0  0  0
   14.0167    2.4782   -5.1361 C   0  0  0  0  0
   13.0264    2.7900   -4.0169 C   0  0  0  0  0
   11.1305    3.6692   -1.9734 N   0  0  0  0  0
   11.9751    3.5971   -1.0696 O   0  0  0  0  0
   10.7864    4.7043   -2.5604 O   0  0  0  0  0
    1.3127    0.5707    1.2313 H   0  0  0  0  0
    2.3845   -0.2056    0.0586 H   0  0  0  0  0
    2.8135    1.3905    0.7892 H   0  0  0  0  0
    3.9589   -2.1652    3.3996 H   0  0  0  0  0
    6.1909   -3.2040    3.1199 H   0  0  0  0  0
    7.7465   -2.3541    1.4127 H   0  0  0  0  0
    4.8438    0.6127    0.2510 H   0  0  0  0  0
    8.2316   -0.8643   -0.2568 H   0  0  0  0  0
    8.9299    2.9699   -0.8253 H   0  0  0  0  0
   10.3350   -0.3245   -4.2396 H   0  0  0  0  0
    8.3386   -0.7241   -2.9342 H   0  0  0  0  0
   12.0362    0.5648   -5.8340 H   0  0  0  0  0
   12.5531   -0.3933   -4.4132 H   0  0  0  0  0
   14.6817    0.5988   -4.3254 H   0  0  0  0  0
   14.4336    0.5515   -6.0823 H   0  0  0  0  0
   14.9991    2.9255   -4.9597 H   0  0  0  0  0
   13.6355    2.8523   -6.0937 H   0  0  0  0  0
   13.5561    2.8205   -3.0589 H   0  0  0  0  0
   12.5486    3.7519   -4.2195 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 32  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 14 15  2  0  0  0
 14 23  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 35  1  0  0  0
 17 36  1  0  0  0
 18 22  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 37  1  0  0  0
 19 38  1  0  0  0
 20 21  1  0  0  0
 20 39  1  0  0  0
 20 40  1  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 21 42  1  0  0  0
 22 43  1  0  0  0
 22 44  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
M  CHG  2  23   1  25  -1
M  END

>  <Chemical Name>
CHEMBL1669644

>  <PubChem CID>
2943253

>  <Formula>
C18H19N3O4

>  <Molecular Weight>
341.367000

>  <IUPAC Name>
N-(3-methoxyphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=CC(=C1)NC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-]

>  <Isomeric SMILES>
COC1=CC=CC(=C1)NC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C18H19N3O4/c1-25-15-6-4-5-14(12-15)19-18(22)13-7-8-16(17(11-13)21(23)24)20-9-2-3-10-20/h4-8,11-12H,2-3,9-10H2,1H3,(H,19,22)

>  <InChI Key>
BFRWUCIWGKGCBL-UHFFFAOYSA-N

