
 CHEMBL566522

 45 49  0  0  0  0  0  0  0  0999 V2000
    0.9755    1.0065   -0.3510 C   0  0  0  0  0
   -0.5617    1.1810   -0.3932 C   0  0  0  0  0
   -1.2566   -0.0510   -0.7703 N   0  0  0  0  0
   -0.7563   -1.2884   -0.1395 C   0  0  0  0  0
    0.7832   -1.3521   -0.1274 C   0  0  0  0  0
    1.4627   -0.1559    0.4289 N   0  0  0  0  0
    1.1912    0.0411    1.8619 C   0  0  0  0  0
    1.7184   -1.0692    2.6915 C   0  0  0  0  0
    1.1181   -1.8900    3.6216 C   0  0  0  0  0
    2.0192   -2.7814    4.1401 N   0  0  0  0  0
    3.1550   -2.5172    3.5362 C   0  0  0  0  0
    3.0246   -1.4870    2.6503 N   0  0  0  0  0
   -2.5034   -0.0699   -1.3948 C   0  0  0  0  0
   -2.8380   -1.1809   -2.0071 N   0  0  0  0  0
   -4.0340   -1.2878   -2.7363 C   0  0  0  0  0
   -4.9417   -0.2293   -2.8752 C   0  0  0  0  0
   -6.1067   -0.3572   -3.6401 C   0  0  0  0  0
   -6.3648   -1.5708   -4.2766 C   0  0  0  0  0
   -5.4701   -2.6273   -4.1355 C   0  0  0  0  0
   -4.3138   -2.4958   -3.3743 C   0  0  0  0  0
   -5.7271   -3.7900   -4.7491 F   0  0  0  0  0
   -4.6107    0.9459   -2.1812 N   0  0  0  0  0
   -3.4533    1.0410   -1.4309 C   0  0  0  0  0
   -3.5006    2.2638   -0.7800 C   0  0  0  0  0
   -4.6589    2.9508   -1.2112 C   0  0  0  0  0
   -5.3180    2.1206   -2.0876 C   0  0  0  0  0
    1.3417    0.8990   -1.3813 H   0  0  0  0  0
    1.4363    1.9283    0.0256 H   0  0  0  0  0
   -0.7687    1.9704   -1.1243 H   0  0  0  0  0
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   -1.1498   -1.3473    0.8819 H   0  0  0  0  0
   -1.1128   -2.1818   -0.6643 H   0  0  0  0  0
    1.1083   -2.2610    0.3917 H   0  0  0  0  0
    1.1323   -1.4812   -1.1615 H   0  0  0  0  0
    0.1244    0.1745    2.0733 H   0  0  0  0  0
    1.6894    0.9620    2.1933 H   0  0  0  0  0
    0.0842   -1.8879    3.9426 H   0  0  0  0  0
    4.0921   -3.0330    3.6947 H   0  0  0  0  0
    3.7446   -1.1159    2.0445 H   0  0  0  0  0
   -6.8156    0.4557   -3.7562 H   0  0  0  0  0
   -7.2570   -1.7028   -4.8812 H   0  0  0  0  0
   -3.6288   -3.3323   -3.2852 H   0  0  0  0  0
   -2.7880    2.6434   -0.0632 H   0  0  0  0  0
   -4.9847    3.9371   -0.9059 H   0  0  0  0  0
   -6.2443    2.2744   -2.6215 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 13  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 12 39  1  0  0  0
 13 14  2  0  0  0
 13 23  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
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 17 18  2  0  0  0
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 26 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL566522

>  <PubChem CID>
44541937

>  <Formula>
C19H19FN6

>  <Molecular Weight>
350.401000

>  <IUPAC Name>
7-fluoro-4-[4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]pyrrolo[1,2-a]quinoxaline

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCN1CC2=CN=CN2)C3=NC4=C(C=CC(=C4)F)N5C3=CC=C5

>  <Isomeric SMILES>
C1CN(CCN1CC2=CN=CN2)C3=NC4=C(C=CC(=C4)F)N5C3=CC=C5

>  <InChI Std. ID>
InChI=1S/C19H19FN6/c20-14-3-4-17-16(10-14)23-19(18-2-1-5-26(17)18)25-8-6-24(7-9-25)12-15-11-21-13-22-15/h1-5,10-11,13H,6-9,12H2,(H,21,22)

>  <InChI Key>
BRNJLENJYHXKEL-UHFFFAOYSA-N

