
 CHEMBL523716

 44 47  0  0  0  0  0  0  0  0999 V2000
    0.6094    0.8517   -0.2676 C   0  0  0  0  0
   -0.8497    0.9317   -0.7801 C   0  0  0  0  0
   -1.2155   -0.3159   -1.4739 N   0  0  0  0  0
   -1.0030   -1.5019   -0.6229 C   0  0  0  0  0
    0.4459   -1.5409   -0.0964 C   0  0  0  0  0
    0.9160   -0.3159    0.6022 N   0  0  0  0  0
    0.2546   -0.1369    1.9247 C   0  0  0  0  0
    0.7312   -1.2157    2.9170 C   0  0  0  0  0
   -0.0233   -1.7407    3.8427 N   0  0  0  0  0
   -1.3068   -1.1864    3.8462 O   0  0  0  0  0
    2.0364   -1.6322    2.8136 N   0  0  0  0  0
   -2.4007   -0.3153   -2.1952 C   0  0  0  0  0
   -3.5023    0.1311   -1.6515 N   0  0  0  0  0
   -4.7140    0.0857   -2.3756 C   0  0  0  0  0
   -4.8080   -0.4008   -3.6938 C   0  0  0  0  0
   -6.0261   -0.4340   -4.3811 C   0  0  0  0  0
   -7.1743    0.0205   -3.7350 C   0  0  0  0  0
   -7.0902    0.4956   -2.4286 C   0  0  0  0  0
   -5.8764    0.5318   -1.7489 C   0  0  0  0  0
   -8.2018    0.9234   -1.8154 F   0  0  0  0  0
   -3.6059   -0.8530   -4.2622 N   0  0  0  0  0
   -2.4330   -0.8234   -3.5494 C   0  0  0  0  0
   -1.4268   -1.3169   -4.3578 C   0  0  0  0  0
   -2.0124   -1.6612   -5.5981 C   0  0  0  0  0
   -3.3578   -1.3689   -5.5123 C   0  0  0  0  0
    1.2797    0.8005   -1.1362 H   0  0  0  0  0
    0.8693    1.7833    0.2499 H   0  0  0  0  0
   -0.9268    1.7732   -1.4791 H   0  0  0  0  0
   -1.5401    1.1282    0.0488 H   0  0  0  0  0
   -1.7165   -1.5012    0.2099 H   0  0  0  0  0
   -1.1841   -2.4133   -1.2053 H   0  0  0  0  0
    0.5756   -2.4254    0.5371 H   0  0  0  0  0
    1.1163   -1.6998   -0.9522 H   0  0  0  0  0
   -0.8340   -0.1312    1.8369 H   0  0  0  0  0
    0.5641    0.8212    2.3611 H   0  0  0  0  0
   -1.7137   -1.6083    4.6261 H   0  0  0  0  0
    2.4354   -1.4732    1.8912 H   0  0  0  0  0
    2.1995   -2.5526    3.2018 H   0  0  0  0  0
   -6.1052   -0.8053   -5.3973 H   0  0  0  0  0
   -8.1371    0.0063   -4.2378 H   0  0  0  0  0
   -5.8405    0.9041   -0.7308 H   0  0  0  0  0
   -0.3851   -1.4071   -4.0783 H   0  0  0  0  0
   -1.5083   -2.0736   -6.4630 H   0  0  0  0  0
   -4.1404   -1.4854   -6.2472 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8 11  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 36  1  0  0  0
 11 37  1  0  0  0
 11 38  1  0  0  0
 12 13  2  0  0  0
 12 22  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 21  1  0  0  0
 16 17  2  0  0  0
 16 39  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 19 41  1  0  0  0
 21 22  1  0  0  0
 21 25  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 42  1  0  0  0
 24 25  2  0  0  0
 24 43  1  0  0  0
 25 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL523716

>  <PubChem CID>
44157734

>  <Formula>
C17H19FN6O

>  <Molecular Weight>
342.378000

>  <IUPAC Name>
2-[4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)piperazin-1-yl]-N'-hydroxyethanimidamide

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCN1CC(=NO)N)C2=NC3=C(C=CC(=C3)F)N4C2=CC=C4

>  <Isomeric SMILES>
C1CN(CCN1C/C(=N/O)/N)C2=NC3=C(C=CC(=C3)F)N4C2=CC=C4

>  <InChI Std. ID>
InChI=1S/C17H19FN6O/c18-12-3-4-14-13(10-12)20-17(15-2-1-5-24(14)15)23-8-6-22(7-9-23)11-16(19)21-25/h1-5,10,25H,6-9,11H2,(H2,19,21)

>  <InChI Key>
OHKKNUFVKFSRIU-UHFFFAOYSA-N

