
 CHEMBL53416

 48 52  0  0  0  0  0  0  0  0999 V2000
    0.8311    1.0721   -0.4541 C   0  0  0  0  0
   -0.7118    1.1405   -0.3994 C   0  0  0  0  0
   -1.2978   -0.1186   -0.8902 N   0  0  0  0  0
   -0.7764   -1.2943   -0.1663 C   0  0  0  0  0
    0.7664   -1.3171   -0.1958 C   0  0  0  0  0
    1.4346   -0.0759    0.2663 N   0  0  0  0  0
    1.3359    0.1197    1.7246 C   0  0  0  0  0
    2.0832   -0.9037    2.5574 C   0  0  0  0  0
    3.3297   -1.4105    2.1600 C   0  0  0  0  0
    4.0133   -2.3277    2.9604 C   0  0  0  0  0
    3.4710   -2.7310    4.1789 C   0  0  0  0  0
    2.2466   -2.2162    4.5992 C   0  0  0  0  0
    1.5583   -1.3058    3.7955 C   0  0  0  0  0
   -2.6645   -0.1196   -1.1311 C   0  0  0  0  0
   -3.4882    0.3571   -0.2348 N   0  0  0  0  0
   -4.8789    0.3433   -0.4802 C   0  0  0  0  0
   -5.7320    0.8416    0.5061 C   0  0  0  0  0
   -7.1162    0.8576    0.3112 C   0  0  0  0  0
   -7.6630    0.3732   -0.8781 C   0  0  0  0  0
   -6.8313   -0.1340   -1.8768 C   0  0  0  0  0
   -5.4493   -0.1461   -1.6671 C   0  0  0  0  0
   -4.5430   -0.6415   -2.6186 N   0  0  0  0  0
   -3.1914   -0.6408   -2.3737 C   0  0  0  0  0
   -2.5544   -1.1649   -3.4820 C   0  0  0  0  0
   -3.5540   -1.4990   -4.4253 C   0  0  0  0  0
   -4.7716   -1.1706   -3.8667 C   0  0  0  0  0
    1.1390    1.0019   -1.5061 H   0  0  0  0  0
    1.2556    2.0143   -0.0863 H   0  0  0  0  0
   -1.0453    1.9697   -1.0350 H   0  0  0  0  0
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   -1.1403   -1.2886    0.8684 H   0  0  0  0  0
   -1.1466   -2.2130   -0.6372 H   0  0  0  0  0
    1.1271   -2.1895    0.3604 H   0  0  0  0  0
    1.0849   -1.4882   -1.2332 H   0  0  0  0  0
    0.2882    0.1492    2.0456 H   0  0  0  0  0
    1.7726    1.0931    1.9854 H   0  0  0  0  0
    3.7689   -1.0966    1.2148 H   0  0  0  0  0
    4.9711   -2.7233    2.6333 H   0  0  0  0  0
    4.0061   -3.4412    4.8036 H   0  0  0  0  0
    1.8290   -2.5200    5.5555 H   0  0  0  0  0
    0.6086   -0.9076    4.1456 H   0  0  0  0  0
   -5.3107    1.2198    1.4337 H   0  0  0  0  0
   -7.7666    1.2504    1.0888 H   0  0  0  0  0
   -8.7402    0.3911   -1.0255 H   0  0  0  0  0
   -7.2783   -0.5063   -2.7924 H   0  0  0  0  0
   -1.4839   -1.2797   -3.5945 H   0  0  0  0  0
   -3.4035   -1.9272   -5.4082 H   0  0  0  0  0
   -5.7693   -1.2683   -4.2700 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 14  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 13  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 11  2  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 12 13  2  0  0  0
 12 40  1  0  0  0
 13 41  1  0  0  0
 14 15  2  0  0  0
 14 23  1  0  0  0
 15 16  1  0  0  0
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 24 25  1  0  0  0
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 25 47  1  0  0  0
 26 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL53416

>  <PubChem CID>
10617292

>  <Formula>
C22H22N4

>  <Molecular Weight>
342.446000

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

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C22H22N4/c1-2-7-18(8-3-1)17-24-13-15-25(16-14-24)22-21-11-6-12-26(21)20-10-5-4-9-19(20)23-22/h1-12H,13-17H2

>  <InChI Key>
PADMFNVKWGURLR-UHFFFAOYSA-N

