
 CHEMBL3423273

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.7660    0.7477   -1.5346 C   0  0  0  0  0
    0.7549   -0.1594   -2.1937 C   0  0  0  0  0
    0.4994    0.4006   -0.8087 C   0  0  0  0  0
   -0.5145    1.3918   -0.6110 N   0  0  0  0  0
   -1.7335    1.0950   -0.0316 C   0  0  0  0  0
   -2.0387   -0.0066    0.4072 O   0  0  0  0  0
   -2.6954    2.2286    0.0665 C   0  0  0  0  0
   -3.5966    2.2539    1.1405 C   0  0  0  0  0
   -4.5222    3.2959    1.2622 C   0  0  0  0  0
   -4.5507    4.3099    0.2954 C   0  0  0  0  0
   -3.6646    4.2834   -0.7910 C   0  0  0  0  0
   -2.7408    3.2393   -0.9054 C   0  0  0  0  0
   -5.5214    5.4064    0.4137 N   0  0  0  0  0
   -5.5028    6.2863   -0.4587 O   0  0  0  0  0
   -6.2966    5.3889    1.3796 O   0  0  0  0  0
    1.0839   -1.6191   -2.3899 C   0  0  0  0  0
    2.1730   -2.0132   -3.1838 C   0  0  0  0  0
    2.4634   -3.3604   -3.3803 C   0  0  0  0  0
    1.6840   -4.3525   -2.8025 C   0  0  0  0  0
    0.5932   -3.9892   -2.0184 C   0  0  0  0  0
    0.2967   -2.6360   -1.8200 C   0  0  0  0  0
    3.5108   -3.7032   -4.1421 F   0  0  0  0  0
    2.6875    0.3178   -1.1568 H   0  0  0  0  0
    1.8847    1.7442   -1.9419 H   0  0  0  0  0
    0.1695    0.2817   -2.9983 H   0  0  0  0  0
    0.6044   -0.2747    0.0390 H   0  0  0  0  0
   -0.2740    2.3559   -0.8001 H   0  0  0  0  0
   -3.5781    1.4595    1.8859 H   0  0  0  0  0
   -5.2099    3.2978    2.1061 H   0  0  0  0  0
   -3.6889    5.0561   -1.5576 H   0  0  0  0  0
   -2.0876    3.2122   -1.7742 H   0  0  0  0  0
    2.8042   -1.2677   -3.6587 H   0  0  0  0  0
    1.9284   -5.3962   -2.9693 H   0  0  0  0  0
   -0.0305   -4.7533   -1.5617 H   0  0  0  0  0
   -0.5654   -2.3679   -1.2086 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 16  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  9 10  2  0  0  0
  9 29  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 30  1  0  0  0
 12 31  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 33  1  0  0  0
 20 21  2  0  0  0
 20 34  1  0  0  0
 21 35  1  0  0  0
M  CHG  2  13   1  15  -1
M  END

>  <Chemical Name>
CHEMBL3423273

>  <PubChem CID>
118736333

>  <Formula>
C16H13FN2O3

>  <Molecular Weight>
300.289000

>  <IUPAC Name>
N-[(1S,2R)-2-(3-fluorophenyl)cyclopropyl]-4-nitrobenzamide

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1C(C1NC(=O)C2=CC=C(C=C2)[N+](=O)[O-])C3=CC(=CC=C3)F

>  <Isomeric SMILES>
C1[C@@H]([C@H]1NC(=O)C2=CC=C(C=C2)[N+](=O)[O-])C3=CC(=CC=C3)F

>  <InChI Std. ID>
InChI=1S/C16H13FN2O3/c17-12-3-1-2-11(8-12)14-9-15(14)18-16(20)10-4-6-13(7-5-10)19(21)22/h1-8,14-15H,9H2,(H,18,20)/t14-,15+/m1/s1

>  <InChI Key>
XKFBMDCKXARTGC-CABCVRRESA-N

