
 CHEMBL472051

 49 51  0  0  0  0  0  0  0  0999 V2000
   -0.3318   -4.8500    1.4835 C   0  0  0  0  0
    0.0496   -4.6737    2.8817 N   0  0  0  0  0
    1.4473   -4.2908    3.1974 C   0  0  0  0  0
    2.3047   -5.5051    3.5518 C   0  0  0  0  0
    2.8482   -5.6239    4.8455 C   0  0  0  0  0
    3.6329   -6.7260    5.1981 C   0  0  0  0  0
    3.8736   -7.7382    4.2721 C   0  0  0  0  0
    3.3433   -7.6367    2.9894 C   0  0  0  0  0
    2.5813   -6.5242    2.6362 C   0  0  0  0  0
    2.1274   -6.4596    1.3795 F   0  0  0  0  0
    2.1607   -3.3086    2.2159 C   0  0  0  0  0
    1.6143   -2.8129    1.2320 O   0  0  0  0  0
    3.4399   -2.9264    2.6001 N   0  0  0  0  0
    4.2192   -2.0048    1.8026 C   0  0  0  0  0
    5.2818   -1.2702    2.6105 C   0  0  0  0  0
    6.2099   -0.7088    1.5401 C   0  0  0  0  0
    6.1218   -1.6808    0.3613 C   0  0  0  0  0
    5.0471   -2.7016    0.7285 C   0  0  0  0  0
   -0.8202   -4.8589    3.9605 C   0  0  0  0  0
   -0.4430   -4.7872    5.1317 O   0  0  0  0  0
   -2.2549   -5.1816    3.7389 C   0  0  0  0  0
   -2.8275   -6.1919    4.5238 C   0  0  0  0  0
   -4.1781   -6.5151    4.3805 C   0  0  0  0  0
   -4.9631   -5.8290    3.4550 C   0  0  0  0  0
   -4.4063   -4.8028    2.6915 C   0  0  0  0  0
   -3.0597   -4.4639    2.8476 C   0  0  0  0  0
   -1.0651   -5.6534    1.3818 H   0  0  0  0  0
    0.5262   -5.0990    0.8600 H   0  0  0  0  0
   -0.7600   -3.9128    1.1171 H   0  0  0  0  0
    1.3741   -3.6792    4.1097 H   0  0  0  0  0
    2.6465   -4.8626    5.5985 H   0  0  0  0  0
    4.0423   -6.8011    6.2030 H   0  0  0  0  0
    4.4663   -8.6056    4.5505 H   0  0  0  0  0
    3.5142   -8.4196    2.2566 H   0  0  0  0  0
    3.9150   -3.4700    3.3097 H   0  0  0  0  0
    3.5467   -1.2753    1.3335 H   0  0  0  0  0
    5.8326   -1.9618    3.2602 H   0  0  0  0  0
    4.8577   -0.4855    3.2449 H   0  0  0  0  0
    5.8638    0.2830    1.2250 H   0  0  0  0  0
    7.2347   -0.5975    1.9072 H   0  0  0  0  0
    5.8437   -1.1384   -0.5496 H   0  0  0  0  0
    7.0815   -2.1717    0.1704 H   0  0  0  0  0
    4.4461   -3.0011   -0.1357 H   0  0  0  0  0
    5.5193   -3.6077    1.1294 H   0  0  0  0  0
   -2.2211   -6.7213    5.2560 H   0  0  0  0  0
   -4.6177   -7.2961    4.9960 H   0  0  0  0  0
   -6.0143   -6.0826    3.3408 H   0  0  0  0  0
   -5.0252   -4.2569    1.9835 H   0  0  0  0  0
   -2.6574   -3.6294    2.2818 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2 19  1  0  0  0
  2  3  1  0  0  0
  3 11  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  6  7  2  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  8  9  2  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 14 18  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 16 40  1  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 17 42  1  0  0  0
 18 43  1  0  0  0
 18 44  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 45  1  0  0  0
 23 24  2  0  0  0
 23 46  1  0  0  0
 24 25  1  0  0  0
 24 47  1  0  0  0
 25 26  2  0  0  0
 25 48  1  0  0  0
 26 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL472051

>  <PubChem CID>
44590401

>  <Formula>
C21H23FN2O2

>  <Molecular Weight>
354.425000

>  <IUPAC Name>
N-[2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-methylbenzamide

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN(C(C1=CC=CC=C1F)C(=O)NC2CCCC2)C(=O)C3=CC=CC=C3

>  <Isomeric SMILES>
CN(C(C1=CC=CC=C1F)C(=O)NC2CCCC2)C(=O)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C21H23FN2O2/c1-24(21(26)15-9-3-2-4-10-15)19(17-13-7-8-14-18(17)22)20(25)23-16-11-5-6-12-16/h2-4,7-10,13-14,16,19H,5-6,11-12H2,1H3,(H,23,25)

>  <InChI Key>
BWLHARFSGUIYFJ-UHFFFAOYSA-N

