
 CHEMBL54125

 48 52  0  0  0  0  0  0  0  0999 V2000
    0.7345    1.1573   -0.3697 C   0  0  0  0  0
   -0.8114    1.1383   -0.3377 C   0  0  0  0  0
   -1.3303   -0.0978   -0.9523 N   0  0  0  0  0
   -0.7410   -1.3091   -0.3465 C   0  0  0  0  0
    0.7996   -1.2423   -0.3619 C   0  0  0  0  0
    1.3912   -0.0242    0.2430 N   0  0  0  0  0
    1.2570    0.0134    1.7107 C   0  0  0  0  0
    2.0323   -1.0618    2.4499 C   0  0  0  0  0
    3.3061   -1.4761    2.0255 C   0  0  0  0  0
    4.0103   -2.4487    2.7379 C   0  0  0  0  0
    3.4538   -2.9911    3.8893 C   0  0  0  0  0
    2.2088   -2.5792    4.3448 C   0  0  0  0  0
    1.4990   -1.6136    3.6282 C   0  0  0  0  0
    4.1322   -3.9211    4.5754 F   0  0  0  0  0
   -2.7031   -0.1563   -1.1525 C   0  0  0  0  0
   -3.5179    0.0889   -0.1595 N   0  0  0  0  0
   -4.9122   -0.0071   -0.3541 C   0  0  0  0  0
   -5.7517    0.2406    0.7334 C   0  0  0  0  0
   -7.1400    0.1523    0.5974 C   0  0  0  0  0
   -7.7042   -0.1861   -0.6336 C   0  0  0  0  0
   -6.8856   -0.4390   -1.7346 C   0  0  0  0  0
   -5.4995   -0.3481   -1.5837 C   0  0  0  0  0
   -4.6040   -0.5890   -2.6389 N   0  0  0  0  0
   -3.2468   -0.5006   -2.4482 C   0  0  0  0  0
   -2.6258   -0.7693   -3.6524 C   0  0  0  0  0
   -3.6406   -1.0364   -4.6012 C   0  0  0  0  0
   -4.8517   -0.9245   -3.9497 C   0  0  0  0  0
    1.0599    1.2120   -1.4173 H   0  0  0  0  0
    1.1011    2.0781    0.1001 H   0  0  0  0  0
   -1.1814    2.0047   -0.8993 H   0  0  0  0  0
   -1.1735    1.2366    0.6926 H   0  0  0  0  0
   -1.1080   -1.4332    0.6796 H   0  0  0  0  0
   -1.0558   -2.1928   -0.9146 H   0  0  0  0  0
    1.2060   -2.1487    0.1001 H   0  0  0  0  0
    1.1337   -1.2807   -1.4078 H   0  0  0  0  0
    0.2036   -0.0341    2.0102 H   0  0  0  0  0
    1.6468    0.9711    2.0813 H   0  0  0  0  0
    3.7484   -1.0468    1.1284 H   0  0  0  0  0
    4.9871   -2.7818    2.4030 H   0  0  0  0  0
    1.7995   -3.0071    5.2536 H   0  0  0  0  0
    0.5273   -1.2904    3.9973 H   0  0  0  0  0
   -5.3165    0.5022    1.6941 H   0  0  0  0  0
   -7.7799    0.3476    1.4544 H   0  0  0  0  0
   -8.7852   -0.2532   -0.7332 H   0  0  0  0  0
   -7.3464   -0.7018   -2.6811 H   0  0  0  0  0
   -1.5561   -0.7643   -3.8217 H   0  0  0  0  0
   -3.5054   -1.2807   -5.6462 H   0  0  0  0  0
   -5.8562   -1.0512   -4.3251 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 15  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
 10 11  2  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 40  1  0  0  0
 13 41  1  0  0  0
 15 16  2  0  0  0
 15 24  1  0  0  0
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 26 47  1  0  0  0
 27 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL54125

>  <PubChem CID>
10546440

>  <Formula>
C22H21FN4

>  <Molecular Weight>
360.436000

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

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCN1CC2=CC=C(C=C2)F)C3=NC4=CC=CC=C4N5C3=CC=C5

>  <Isomeric SMILES>
C1CN(CCN1CC2=CC=C(C=C2)F)C3=NC4=CC=CC=C4N5C3=CC=C5

>  <InChI Std. ID>
InChI=1S/C22H21FN4/c23-18-9-7-17(8-10-18)16-25-12-14-26(15-13-25)22-21-6-3-11-27(21)20-5-2-1-4-19(20)24-22/h1-11H,12-16H2

>  <InChI Key>
AASFRXJJHSMTFI-UHFFFAOYSA-N

