
 CHEMBL3264371

 50 53  0  0  0  0  0  0  0  0999 V2000
    0.7672    0.9322   -1.6304 C   0  0  0  0  0
   -0.7616    0.8779   -1.8847 C   0  0  0  0  0
   -1.2622   -0.4930   -2.1755 N   0  0  0  0  0
   -0.6441   -1.5713   -1.3681 C   0  0  0  0  0
    0.8787   -1.3935   -1.1971 C   0  0  0  0  0
    1.2976   -0.0741   -0.6814 N   0  0  0  0  0
    0.8170    0.2094    0.6916 C   0  0  0  0  0
    1.3201   -0.7602    1.7769 C   0  0  0  0  0
    2.7615   -0.7633    1.8915 N   0  0  0  0  0
    3.4289   -0.1154    2.9073 C   0  0  0  0  0
    2.8734    0.4669    3.8320 O   0  0  0  0  0
    4.9133   -0.1732    2.8189 C   0  0  0  0  0
    5.4566   -0.7990    1.7384 N   0  0  0  0  0
    6.8031   -0.8427    1.7027 C   0  0  0  0  0
    7.4369   -1.4594    0.6314 C   0  0  0  0  0
    8.8289   -1.5308    0.5530 C   0  0  0  0  0
    9.6032   -0.9769    1.5643 C   0  0  0  0  0
    8.9804   -0.3539    2.6463 C   0  0  0  0  0
    7.5970   -0.2739    2.7357 C   0  0  0  0  0
    7.0376    0.3395    3.7976 N   0  0  0  0  0
    5.6835    0.3822    3.8229 C   0  0  0  0  0
   -2.6503   -0.5927   -2.4197 C   0  0  0  0  0
   -3.4241   -1.6854   -1.9866 C   0  0  0  0  0
   -4.7977   -1.7581   -2.2348 C   0  0  0  0  0
   -5.4556   -0.7659   -2.9351 C   0  0  0  0  0
   -4.7101    0.3007   -3.3997 C   0  0  0  0  0
   -3.3358    0.3885   -3.1588 C   0  0  0  0  0
   -5.3153    1.2704   -4.0986 F   0  0  0  0  0
   -5.4888   -2.8117   -1.7792 F   0  0  0  0  0
    1.2820    0.7934   -2.5910 H   0  0  0  0  0
    1.0443    1.9408   -1.2988 H   0  0  0  0  0
   -0.9503    1.5464   -2.7312 H   0  0  0  0  0
   -1.2925    1.2833   -1.0144 H   0  0  0  0  0
   -1.1122   -1.6161   -0.3769 H   0  0  0  0  0
   -0.7988   -2.5376   -1.8641 H   0  0  0  0  0
    1.2757   -2.1973   -0.5678 H   0  0  0  0  0
    1.3586   -1.5437   -2.1743 H   0  0  0  0  0
   -0.2774    0.2265    0.7399 H   0  0  0  0  0
    1.1584    1.2162    0.9667 H   0  0  0  0  0
    1.0049   -1.7877    1.5729 H   0  0  0  0  0
    0.8773   -0.4760    2.7379 H   0  0  0  0  0
    3.3191   -1.1039    1.1118 H   0  0  0  0  0
    6.8334   -1.8938   -0.1620 H   0  0  0  0  0
    9.3029   -2.0174   -0.2959 H   0  0  0  0  0
   10.6883   -1.0261    1.5161 H   0  0  0  0  0
    9.5852    0.0804    3.4390 H   0  0  0  0  0
    5.2393    0.8737    4.6820 H   0  0  0  0  0
   -2.9966   -2.5112   -1.4290 H   0  0  0  0  0
   -6.5199   -0.8274   -3.1224 H   0  0  0  0  0
   -2.8215    1.2407   -3.5887 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 21  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 16 17  2  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 18 19  2  0  0  0
 18 46  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 21 47  1  0  0  0
 22 27  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 49  1  0  0  0
 26 27  2  0  0  0
 26 28  1  0  0  0
 27 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3264371

>  <PubChem CID>
90655808

>  <Formula>
C21H21F2N5O

>  <Molecular Weight>
397.430000

>  <IUPAC Name>
N-[2-[4-(3,5-difluorophenyl)piperazin-1-yl]ethyl]quinoxaline-2-carboxamide

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CN(CCN1CCNC(=O)C2=NC3=CC=CC=C3N=C2)C4=CC(=CC(=C4)F)F

>  <Isomeric SMILES>
C1CN(CCN1CCNC(=O)C2=NC3=CC=CC=C3N=C2)C4=CC(=CC(=C4)F)F

>  <InChI Std. ID>
InChI=1S/C21H21F2N5O/c22-15-11-16(23)13-17(12-15)28-9-7-27(8-10-28)6-5-24-21(29)20-14-25-18-3-1-2-4-19(18)26-20/h1-4,11-14H,5-10H2,(H,24,29)

>  <InChI Key>
ACOGYNPKOWYKEV-UHFFFAOYSA-N

