
 CHEMBL413554

 45 48  0  0  0  0  0  0  0  0999 V2000
   -0.8320   -0.5811    0.8031 C   0  0  0  0  0
    0.2490    0.4785    0.9734 C   0  0  0  0  0
    1.4933    0.1358    0.1944 C   0  0  0  0  0
    2.4098    1.1625   -0.0927 C   0  0  0  0  0
    3.5794    0.8922   -0.7970 C   0  0  0  0  0
    3.8500   -0.4087   -1.2019 C   0  0  0  0  0
    2.9470   -1.4341   -0.9070 C   0  0  0  0  0
    1.7479   -1.1886   -0.2170 C   0  0  0  0  0
    0.8601   -2.2250    0.0763 N   0  0  0  0  0
   -0.2173   -1.9571    1.0515 C   0  0  0  0  0
   -1.2795   -3.0894    1.0248 C   0  0  0  0  0
   -1.9126   -3.3400   -0.2940 N   0  0  0  0  0
   -0.9131   -3.1991   -1.3857 C   0  0  0  0  0
    0.5738   -3.2365   -0.9587 C   0  0  0  0  0
   -2.5515   -4.6703   -0.2863 C   0  0  0  0  0
   -3.4372   -4.8900   -1.5088 C   0  0  0  0  0
   -3.0353   -5.5115   -2.4939 O   0  0  0  0  0
   -4.8475   -4.4047   -1.4875 C   0  0  0  0  0
   -5.7828   -5.0490   -2.3140 C   0  0  0  0  0
   -7.1207   -4.6517   -2.3084 C   0  0  0  0  0
   -7.5185   -3.6045   -1.4867 C   0  0  0  0  0
   -6.6024   -2.9443   -0.6740 C   0  0  0  0  0
   -5.2625   -3.3432   -0.6721 C   0  0  0  0  0
   -8.8020   -3.2229   -1.4776 F   0  0  0  0  0
   -1.6492   -0.3872    1.5076 H   0  0  0  0  0
   -1.2530   -0.5134   -0.2074 H   0  0  0  0  0
    0.5182    0.5693    2.0333 H   0  0  0  0  0
   -0.1487    1.4470    0.6465 H   0  0  0  0  0
    2.2090    2.1809    0.2317 H   0  0  0  0  0
    4.2805    1.6914   -1.0202 H   0  0  0  0  0
    4.7680   -0.6339   -1.7373 H   0  0  0  0  0
    3.2096   -2.4464   -1.2013 H   0  0  0  0  0
    0.2304   -1.9673    2.0550 H   0  0  0  0  0
   -0.7862   -4.0071    1.3766 H   0  0  0  0  0
   -2.0682   -2.8592    1.7516 H   0  0  0  0  0
   -1.0605   -3.9406   -2.1775 H   0  0  0  0  0
   -1.1034   -2.2281   -1.8599 H   0  0  0  0  0
    0.8167   -4.2268   -0.5549 H   0  0  0  0  0
    1.1815   -3.1044   -1.8604 H   0  0  0  0  0
   -3.1783   -4.7952    0.6062 H   0  0  0  0  0
   -1.8060   -5.4752   -0.2520 H   0  0  0  0  0
   -5.4711   -5.8690   -2.9592 H   0  0  0  0  0
   -7.8504   -5.1507   -2.9379 H   0  0  0  0  0
   -6.9366   -2.1204   -0.0509 H   0  0  0  0  0
   -4.5575   -2.8027   -0.0456 H   0  0  0  0  0
  1 10  1  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  8  1  0  0  0
  3  4  2  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 32  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 13 37  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 20 21  2  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 44  1  0  0  0
 23 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL413554

>  <PubChem CID>
44390226

>  <Formula>
C20H21FN2O

>  <Molecular Weight>
324.399000

>  <IUPAC Name>
2-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)-1-(4-fluorophenyl)ethanone

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC2=CC=CC=C2N3C1CN(CC3)CC(=O)C4=CC=C(C=C4)F

>  <Isomeric SMILES>
C1CC2=CC=CC=C2N3C1CN(CC3)CC(=O)C4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C20H21FN2O/c21-17-8-5-16(6-9-17)20(24)14-22-11-12-23-18(13-22)10-7-15-3-1-2-4-19(15)23/h1-6,8-9,18H,7,10-14H2

>  <InChI Key>
AHBVUZZQOFAMJW-UHFFFAOYSA-N

