
 CHEMBL3423272

 35 37  0  0  0  0  0  0  0  0999 V2000
    0.9063    1.4535   -1.0854 C   0  0  0  0  0
   -0.1420    0.4515   -1.5049 C   0  0  0  0  0
    0.5670    0.3111   -0.1735 C   0  0  0  0  0
   -0.0947    0.5671    1.0674 N   0  0  0  0  0
   -0.8495   -0.3924    1.7130 C   0  0  0  0  0
   -1.1031   -1.4973    1.2471 O   0  0  0  0  0
   -1.3869   -0.0069    3.0479 C   0  0  0  0  0
   -0.7038    0.8824    3.8872 C   0  0  0  0  0
   -1.2566    1.2151    5.1326 C   0  0  0  0  0
   -2.4719    0.6580    5.5511 C   0  0  0  0  0
   -3.1347   -0.2455    4.7196 C   0  0  0  0  0
   -2.5928   -0.5797    3.4754 C   0  0  0  0  0
   -0.5510    2.1625    6.0050 N   0  0  0  0  0
   -1.0354    2.3919    7.1214 O   0  0  0  0  0
    0.4831    2.6845    5.5641 O   0  0  0  0  0
    0.1416   -0.5615   -2.5901 C   0  0  0  0  0
   -0.3266   -1.8804   -2.4741 C   0  0  0  0  0
   -0.0728   -2.8181   -3.4715 C   0  0  0  0  0
    0.6522   -2.4792   -4.6060 C   0  0  0  0  0
    1.1224   -1.1780   -4.7493 C   0  0  0  0  0
    0.8601   -0.2305   -3.7542 C   0  0  0  0  0
   -0.5351   -4.0682   -3.3369 F   0  0  0  0  0
    1.8827    1.4361   -1.5550 H   0  0  0  0  0
    0.5623    2.4499   -0.8336 H   0  0  0  0  0
   -1.1738    0.7955   -1.4628 H   0  0  0  0  0
    1.3103   -0.4800   -0.0892 H   0  0  0  0  0
   -0.0129    1.4968    1.4570 H   0  0  0  0  0
    0.2604    1.2883    3.5921 H   0  0  0  0  0
   -2.9078    0.9094    6.5165 H   0  0  0  0  0
   -4.0737   -0.6933    5.0394 H   0  0  0  0  0
   -3.1152   -1.2901    2.8351 H   0  0  0  0  0
   -0.8928   -2.1843   -1.5960 H   0  0  0  0  0
    0.8423   -3.2281   -5.3675 H   0  0  0  0  0
    1.6910   -0.8967   -5.6317 H   0  0  0  0  0
    1.2288    0.7846   -3.8884 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 13  1  0  0  0
 10 11  1  0  0  0
 10 29  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>
CHEMBL3423272

>  <PubChem CID>
118736332

>  <Formula>
C16H13FN2O3

>  <Molecular Weight>
300.289000

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

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

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

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

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

>  <InChI Key>
OHKFMVLVFSHVBZ-CABCVRRESA-N

