
 CHEMBL410531

 48 52  0  0  0  0  0  0  0  0999 V2000
    0.7963    1.1148   -0.6893 C   0  0  0  0  0
   -0.7475    1.1087   -0.6907 C   0  0  0  0  0
   -1.3013   -0.2462   -0.9295 N   0  0  0  0  0
   -0.6886   -1.2680   -0.0559 C   0  0  0  0  0
    0.8512   -1.2051   -0.1205 C   0  0  0  0  0
    1.4353    0.1167    0.2003 N   0  0  0  0  0
    1.2697    0.4918    1.6156 C   0  0  0  0  0
    1.9937   -0.4370    2.5704 C   0  0  0  0  0
    1.2757   -1.1989    3.5076 C   0  0  0  0  0
    1.9450   -2.0637    4.3741 C   0  0  0  0  0
    3.3296   -2.1650    4.3082 C   0  0  0  0  0
    4.0596   -1.4182    3.3920 C   0  0  0  0  0
    3.3927   -0.5545    2.5223 C   0  0  0  0  0
    3.9691   -2.9978    5.1400 F   0  0  0  0  0
   -2.6721   -0.3307   -1.1991 C   0  0  0  0  0
   -3.4102    0.7318   -0.9832 N   0  0  0  0  0
   -4.7988    0.7115   -1.2044 C   0  0  0  0  0
   -5.4899   -0.4296   -1.6334 C   0  0  0  0  0
   -6.8733   -0.4157   -1.8344 C   0  0  0  0  0
   -7.5780    0.7664   -1.6017 C   0  0  0  0  0
   -6.8996    1.9090   -1.1765 C   0  0  0  0  0
   -5.5203    1.8843   -0.9760 C   0  0  0  0  0
   -7.7760    3.3646   -0.8990 Cl  0  0  0  0  0
   -4.6958   -1.5622   -1.8780 N   0  0  0  0  0
   -3.3261   -1.5273   -1.7126 C   0  0  0  0  0
   -2.8302   -2.7350   -2.1727 C   0  0  0  0  0
   -3.9302   -3.5534   -2.5220 C   0  0  0  0  0
   -5.0708   -2.8086   -2.3192 C   0  0  0  0  0
    1.1451    0.9200   -1.7122 H   0  0  0  0  0
    1.1588    2.1216   -0.4447 H   0  0  0  0  0
   -1.0826    1.7892   -1.4825 H   0  0  0  0  0
   -1.1243    1.4977    0.2632 H   0  0  0  0  0
   -1.0390   -1.1232    0.9725 H   0  0  0  0  0
   -0.9863   -2.2778   -0.3442 H   0  0  0  0  0
    1.2788   -1.9861    0.5172 H   0  0  0  0  0
    1.1670   -1.4678   -1.1392 H   0  0  0  0  0
    0.2137    0.5620    1.9020 H   0  0  0  0  0
    1.6891    1.4945    1.7768 H   0  0  0  0  0
    0.1920   -1.1267    3.5641 H   0  0  0  0  0
    1.3977   -2.6586    5.0980 H   0  0  0  0  0
    5.1395   -1.5156    3.3560 H   0  0  0  0  0
    3.9613    0.0219    1.7948 H   0  0  0  0  0
   -7.4175   -1.2915   -2.1730 H   0  0  0  0  0
   -8.6534    0.7939   -1.7590 H   0  0  0  0  0
   -4.9944    2.7753   -0.6443 H   0  0  0  0  0
   -1.7862   -3.0078   -2.2478 H   0  0  0  0  0
   -3.8945   -4.5688   -2.8953 H   0  0  0  0  0
   -6.1061   -3.0709   -2.4806 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 15  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 11  2  0  0  0
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 11 12  1  0  0  0
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 12 13  2  0  0  0
 12 41  1  0  0  0
 13 42  1  0  0  0
 15 16  2  0  0  0
 15 25  1  0  0  0
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 28 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL410531

>  <PubChem CID>
10620679

>  <Formula>
C22H20ClFN4

>  <Molecular Weight>
394.878000

>  <IUPAC Name>
7-chloro-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]pyrrolo[1,2-a]quinoxaline

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCN1CC2=CC=C(C=C2)F)C3=NC4=C(C=CC(=C4)Cl)N5C3=CC=C5

>  <Isomeric SMILES>
C1CN(CCN1CC2=CC=C(C=C2)F)C3=NC4=C(C=CC(=C4)Cl)N5C3=CC=C5

>  <InChI Std. ID>
InChI=1S/C22H20ClFN4/c23-17-5-8-20-19(14-17)25-22(21-2-1-9-28(20)21)27-12-10-26(11-13-27)15-16-3-6-18(24)7-4-16/h1-9,14H,10-13,15H2

>  <InChI Key>
BUOWEEIISDGZDM-UHFFFAOYSA-N

